PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4r76 | 2.5 | 2,014 | R5X | J | 1004 | ki | = | 0.014 | uM | -7.853872 | MOAD | Ki=0.014uM | Q8IL11,Q8IL11 | M17 family aminopeptidase,M17 family aminopeptidase | Nc1cccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)c1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r76 | 2.5 | 2,014 | R5X | K | 1004 | ki | = | 0.014 | uM | -7.853872 | MOAD | Ki=0.014uM | Q8IL11,Q8IL11 | M17 family aminopeptidase,M17 family aminopeptidase | Nc1cccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)c1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r76 | 2.5 | 2,014 | R5X | L | 1004 | ki | = | 0.014 | uM | -7.853872 | MOAD | Ki=0.014uM | Q8IL11,Q8IL11 | M17 family aminopeptidase,M17 family aminopeptidase | Nc1cccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)c1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7h | 2.8001 | 2,015 | P31 | A | 1001 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P07333 | Macrophage colony-stimulating factor 1 receptor | FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 | 417.822 | 5.228 | 66.49 | 5 | 29 | 2 | 4 | 0.466458 |
4r7i | 2.75 | 2,015 | STI | A | 1001 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=291nM | P07333 | Macrophage colony-stimulating factor 1 receptor | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
4r7l | 1.66 | 2,015 | SHH | A | 709 | ic50 | = | 1,670 | nM | -5.777284 | BindingDB | IC50=1670nM | P09960 | Leukotriene A-4 hydrolase | O=C(CCCCCCC(=O)Nc1ccccc1)NO | 264.325 | 2.4711 | 78.43 | 8 | 19 | 3 | 3 | 0.38322 |
4r7m | 2.85 | 2,014 | 3MW | A | 1006 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | B | 1005 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | C | 1007 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | D | 1004 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | E | 1007 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | F | 1005 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | G | 1008 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | H | 1005 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | I | 1004 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | J | 1005 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | K | 1006 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r7m | 2.85 | 2,014 | 3MW | L | 1005 | ki | = | 0.011 | nM | -10.958607 | BindingDB | Ki=0.011000nM | Q8IL11,Q8IL11,Q8IL11 | M17 leucyl aminopeptidase,M17 leucyl aminopeptidase,M17 leucyl aminopeptidase | Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1 | 351.366 | 1.431 | 122.27 | 5 | 26 | 4 | 6 | 0.314609 |
4r8y | 1.9 | 2,014 | 3KO | A | 501 | ki | = | 0.64 | uM | -6.19382 | MOAD | Ki=0.64uM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCN(C(=O)CC3CCCC3)C2)C1=O | 417.618 | 2.0813 | 78.24 | 7 | 30 | 2 | 2 | 0.66571 |
4r8y | 1.9 | 2,014 | 3KO | B | 502 | ki | = | 0.64 | uM | -6.19382 | MOAD | Ki=0.64uM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCN(C(=O)CC3CCCC3)C2)C1=O | 417.618 | 2.0813 | 78.24 | 7 | 30 | 2 | 2 | 0.66571 |
4r91 | 1.58 | 2,014 | 3KT | A | 502 | ki | = | 430 | nM | -6.366532 | MOAD | Ki=430.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H]([NH2+]C3CCCC3)C2)C1=O | 404.643 | 1.7173 | 74.54 | 7 | 29 | 3 | 1 | 0.604334 |
4r91 | 1.58 | 2,014 | 3KT | B | 502 | ki | = | 430 | nM | -6.366532 | MOAD | Ki=430.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H]([NH2+]C3CCCC3)C2)C1=O | 404.643 | 1.7173 | 74.54 | 7 | 29 | 3 | 1 | 0.604334 |
4r92 | 1.71 | 2,014 | 3KU | A | 501 | ki | = | 39 | nM | -7.408935 | MOAD | Ki=39.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)C1=O | 440.612 | 2.0363 | 99.92 | 7 | 32 | 3 | 3 | 0.60403 |
4r92 | 1.71 | 2,014 | 3KU | B | 503 | ki | = | 39 | nM | -7.408935 | MOAD | Ki=39.0nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)C1=O | 440.612 | 2.0363 | 99.92 | 7 | 32 | 3 | 3 | 0.60403 |
4r93 | 1.71 | 2,014 | 779 | A | 503 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)C1=O | 454.639 | 3.033 | 99.06 | 7 | 33 | 4 | 2 | 0.509576 |
4r93 | 1.71 | 2,014 | 779 | B | 502 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)C1=O | 454.639 | 3.033 | 99.06 | 7 | 33 | 4 | 2 | 0.509576 |
4r95 | 1.99 | 2,014 | 3KW | A | 503 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | P56817 | Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3ccc4ccccc4n3)C2)C1=O | 462.662 | 3.8716 | 82.85 | 7 | 34 | 3 | 3 | 0.583316 |
4r95 | 1.99 | 2,014 | 3KW | B | 502 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CN1C(=[NH2+])N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3ccc4ccccc4n3)C2)C1=O | 462.662 | 3.8716 | 82.85 | 7 | 34 | 3 | 3 | 0.583316 |
4r9r | 2.9 | 2,015 | 3KX | A | 302 | kd | = | 560 | nM | -6.251812 | BindingDB | Kd=560nM,IC50=590nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | O=c1[nH]c(CC2CCCCC2)cc(O)c1-c1ccccc1 | 283.371 | 3.8703 | 53.09 | 3 | 21 | 2 | 2 | 0.89806 |
4r9r | 2.9 | 2,015 | 3KX | C | 302 | kd | = | 560 | nM | -6.251812 | BindingDB | Kd=560nM,IC50=590nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | O=c1[nH]c(CC2CCCCC2)cc(O)c1-c1ccccc1 | 283.371 | 3.8703 | 53.09 | 3 | 21 | 2 | 2 | 0.89806 |
4r9r | 2.9 | 2,015 | 3KX | E | 302 | kd | = | 560 | nM | -6.251812 | BindingDB | Kd=560nM,IC50=590nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | O=c1[nH]c(CC2CCCCC2)cc(O)c1-c1ccccc1 | 283.371 | 3.8703 | 53.09 | 3 | 21 | 2 | 2 | 0.89806 |
4r9r | 2.9 | 2,015 | 3KX | G | 302 | kd | = | 560 | nM | -6.251812 | BindingDB | Kd=560nM,IC50=590nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | O=c1[nH]c(CC2CCCCC2)cc(O)c1-c1ccccc1 | 283.371 | 3.8703 | 53.09 | 3 | 21 | 2 | 2 | 0.89806 |
4r9s | 3.2 | 2,015 | 3KY | A | 302 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CC1(C)CCC(Cc2cc(O)c(-c3ccccc3)c(=O)[nH]2)CC1 | 311.425 | 4.5064 | 53.09 | 3 | 23 | 2 | 2 | 0.876169 |
4r9s | 3.2 | 2,015 | 3KY | C | 302 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CC1(C)CCC(Cc2cc(O)c(-c3ccccc3)c(=O)[nH]2)CC1 | 311.425 | 4.5064 | 53.09 | 3 | 23 | 2 | 2 | 0.876169 |
4r9s | 3.2 | 2,015 | 3KY | E | 302 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CC1(C)CCC(Cc2cc(O)c(-c3ccccc3)c(=O)[nH]2)CC1 | 311.425 | 4.5064 | 53.09 | 3 | 23 | 2 | 2 | 0.876169 |
4r9s | 3.2 | 2,015 | 3KY | G | 302 | ic50 | = | 570 | nM | -6.244125 | BindingDB | IC50=570nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CC1(C)CCC(Cc2cc(O)c(-c3ccccc3)c(=O)[nH]2)CC1 | 311.425 | 4.5064 | 53.09 | 3 | 23 | 2 | 2 | 0.876169 |
4ra1 | 1.75 | 2,015 | BNX | A | 602 | kd | = | 0.43 | uM | -6.366532 | MOAD | Kd=0.43uM | Q52012 | ABC transporter, substrate binding protein (Agrocinopines A and B) | O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
4ra1 | 1.75 | 2,015 | ALX | A | 601 | kd | = | 0.43 | uM | -6.366532 | MOAD | Kd=0.43uM | Q52012 | ABC transporter, substrate binding protein (Agrocinopines A and B) | O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
4rab | 2.264 | 2,015 | 3L3 | A | 301 | ki | = | 0.04 | uM | -7.39794 | MOAD | Ki=0.04uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(nc(Br)n2CCN(/C=C/P(=O)([O-])[O-])CCO/C=C/P(=O)([O-])[O-])c(=O)[nH]1 | 525.149 | -2.4473 | 228.44 | 10 | 30 | 2 | 13 | 0.142616 |
4rab | 2.264 | 2,015 | 3L3 | B | 301 | ki | = | 0.04 | uM | -7.39794 | MOAD | Ki=0.04uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(nc(Br)n2CCN(/C=C/P(=O)([O-])[O-])CCO/C=C/P(=O)([O-])[O-])c(=O)[nH]1 | 525.149 | -2.4473 | 228.44 | 10 | 30 | 2 | 13 | 0.142616 |
4rab | 2.264 | 2,015 | 3L3 | C | 301 | ki | = | 0.04 | uM | -7.39794 | MOAD | Ki=0.04uM | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(nc(Br)n2CCN(C=CP(=O)([O-])[O-])CCOC=CP(=O)([O-])[O-])c(=O)[nH]1 | 525.149 | -2.4473 | 228.44 | 10 | 30 | 2 | 13 | 0.142616 |
4rab | 2.264 | 2,015 | 3L3 | D | 301 | ki | = | 0.04 | uM | -7.39794 | MOAD | Ki=0.04uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(nc(Br)n2CCN(C=CP(=O)([O-])[O-])CCO/C=C/P(=O)([O-])[O-])c(=O)[nH]1 | 525.149 | -2.4473 | 228.44 | 10 | 30 | 2 | 13 | 0.142616 |
4rac | 2.05 | 2,015 | 3L4 | A | 301 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CCN(C=CP(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
4rac | 2.05 | 2,015 | 3L4 | B | 301 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CCN(/C=C/P(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
4rac | 2.05 | 2,015 | 3L4 | C | 301 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CCN(/C=C/P(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
4rac | 2.05 | 2,015 | 3L4 | D | 301 | ki | = | 0.03 | uM | -7.522879 | MOAD | Ki=0.03uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CCN(/C=C/P(=O)([O-])[O-])CCOCP(=O)([O-])[O-])c(=O)[nH]1 | 434.242 | -3.7235 | 228.44 | 10 | 28 | 2 | 13 | 0.27156 |
4rak | 2.04 | 2,014 | 652 | A | 503 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P55055 | Oxysterols receptor LXR-beta | CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1 | 509.071 | 6.1495 | 72.19 | 6 | 35 | 1 | 5 | 0.338814 |
4rak | 2.04 | 2,014 | 652 | B | 502 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P55055 | Oxysterols receptor LXR-beta | CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1 | 509.071 | 6.1495 | 72.19 | 6 | 35 | 1 | 5 | 0.338814 |
4rao | 1.871 | 2,015 | 3L7 | A | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2CC[N@H+](CCO/C=C/P(=O)([O-])[O-])CCP(=O)([O-])[O-] | 434.262 | -4.6803 | 203.62 | 11 | 28 | 2 | 11 | 0.196418 |
4rao | 1.871 | 2,015 | 3L7 | B | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2CC[N@H+](CCOC=CP(=O)([O-])[O-])CCP(=O)([O-])[O-] | 434.262 | -4.6803 | 203.62 | 11 | 28 | 2 | 11 | 0.196418 |
4rao | 1.871 | 2,015 | 3L7 | C | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2CC[N@H+](CCO/C=C/P(=O)([O-])[O-])CCP(=O)([O-])[O-] | 434.262 | -4.6803 | 203.62 | 11 | 28 | 2 | 11 | 0.196418 |
4rao | 1.871 | 2,015 | 3L7 | D | 301 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P00492,P00492 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | O=c1[nH]cnc2c1ncn2CC[N@H+](CCOC=CP(=O)([O-])[O-])CCP(=O)([O-])[O-] | 434.262 | -4.6803 | 203.62 | 11 | 28 | 2 | 11 | 0.196418 |
4rcd | 1.9 | 2,015 | 3LL | A | 501 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | P56817 | Beta-secretase 1 | CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=[NH+]2)c2cc(-c4cccnc4F)ccc2O3)COC1 | 443.458 | 1.4455 | 93.46 | 1 | 33 | 2 | 6 | 0.436908 |
4rce | 2.4 | 2,014 | 3LN | A | 501 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P56817 | Beta-secretase 1 | CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=[NH+]1)c1cc(-c3cncnc3)ccc1O2 | 417.489 | 2.3433 | 93.46 | 3 | 31 | 2 | 6 | 0.679554 |
4rcf | 1.78 | 2,014 | 3LO | A | 404 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12 | 448.449 | 2.6053 | 80.57 | 2 | 33 | 2 | 5 | 0.589519 |
4rd0 | 1.713 | 2,015 | GDP | A | 503 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | Q980A5 | Translation initiation factor 2 subunit gamma | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4rd0 | 1.713 | 2,015 | GDP | A | 501 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | Q980A5 | Translation initiation factor 2 subunit gamma | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4rd6 | 1.944 | 2,015 | GDP | A | 501 | kd | = | 0.52 | uM | -6.283997 | MOAD | Kd=0.52uM | Q980A5 | Translation initiation factor 2 subunit gamma | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4rfc | 1.645 | 2,015 | 3O1 | A | 302 | ki | = | 5.7 | nM | -8.244125 | MOAD | Ki=5.7nM | P00918 | Carbonic anhydrase 2 | CC(C)(C)OC(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1 | 344.433 | 2.0177 | 107.72 | 7 | 23 | 2 | 5 | 0.735773 |
4rfd | 1.631 | 2,015 | 3O5 | A | 303 | ki | = | 8.9 | nM | -8.05061 | MOAD | Ki=8.9nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(OCCCC[NH3+])cc1 | 245.324 | -0.2651 | 97.03 | 6 | 16 | 2 | 3 | 0.675279 |
4rfd | 1.631 | 2,015 | 3O5 | A | 302 | ki | = | 8.9 | nM | -8.05061 | MOAD | Ki=8.9nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(OCCCC[NH3+])cc1 | 245.324 | -0.2651 | 97.03 | 6 | 16 | 2 | 3 | 0.675279 |
4rfm | 2.1 | 2,015 | 3P6 | A | 701 | ki | = | 0.00009 | uM | -10.045757 | MOAD | Ki=9e-05uM | Q08881 | Tyrosine-protein kinase ITK/TSK | C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F | 515.586 | 3.7852 | 109.74 | 5 | 36 | 2 | 6 | 0.537486 |
4rfr | 1.5 | 2,016 | RHN | B | 301 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | P05050 | Alpha-ketoglutarate-dependent dioxygenase AlkB | O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O | 283.215 | 0.2367 | 114.73 | 1 | 21 | 2 | 6 | 0.660591 |
4rfw | 2.4 | 2,015 | 3RB | A | 500 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/C=C/C(C)=C/C(=O)[O-])/C=C1\CCCCc2ccccc21 | 307.413 | 3.9951 | 40.13 | 4 | 23 | 0 | 2 | 0.479116 |
4rfy | 1.7 | 2,014 | 3OU | A | 701 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | Q06187 | Tyrosine-protein kinase BTK | CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O | 608.699 | 3.4245 | 120.24 | 7 | 45 | 2 | 9 | 0.3277 |
4rfz | 1.17 | 2,014 | 3OV | A | 701 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | Q06187 | Tyrosine-protein kinase BTK | CN(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ccc2c1 | 624.673 | 3.6648 | 121.93 | 7 | 46 | 2 | 10 | 0.281565 |
4rg0 | 2.5 | 2,014 | 3P0 | A | 701 | ic50 | = | 50 | nM | -7.30103 | MOAD | ic50=50.0nM | Q06187 | Tyrosine-protein kinase BTK | Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O | 636.752 | 3.16108 | 118.93 | 7 | 47 | 3 | 8 | 0.285354 |
4rg2 | 1.5 | 2,014 | 3OO | A | 1701 | kd | = | 22,000 | nM | -4.657577 | BindingDB | IC50=2.9e+4nM,Kd=2.2e+4nM | Q12888,Q12888 | Tumor suppressor p53-binding protein 1,Tumor suppressor p53-binding protein 1 | CC(C)(C)[NH2+]CCCNC(=O)c1cccc(Br)c1 | 314.247 | 1.9309 | 45.71 | 5 | 18 | 2 | 1 | 0.801686 |
4rh2 | 1.3 | 2,015 | FC9 | A | 302 | ki | = | 36 | nM | -7.443697 | BindingDB | Ki=36nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-n2cc(CNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)[O-])c3)nn2)cc1 | 641.667 | 2.3486 | 205.5 | 7 | 45 | 4 | 11 | 0.146445 |
4rhx | 2.0322 | 2,015 | 3QF | A | 301 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P9WHQ9,P9WHQ9,P9WHQ9 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CC[N@H+](CC[N@H+](CC=O)CCP(=O)([O-])[O-])CCP(=O)([O-])[O-])c(=O)[nH]1 | 493.354 | -7.5021 | 241.92 | 14 | 32 | 4 | 12 | 0.142206 |
4rhx | 2.0322 | 2,015 | 3QF | B | 301 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P9WHQ9,P9WHQ9 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CC[N@H+](CC[N@H+](CC=O)CCP(=O)([O-])[O-])CCP(=O)([O-])[O-])c(=O)[nH]1 | 493.354 | -7.5021 | 241.92 | 14 | 32 | 4 | 12 | 0.142206 |
4rhx | 2.0322 | 2,015 | 3QF | C | 301 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P9WHQ9,P9WHQ9 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CC[N@H+](CC[N@H+](CC=O)CCP(=O)([O-])[O-])CCP(=O)([O-])[O-])c(=O)[nH]1 | 493.354 | -7.5021 | 241.92 | 14 | 32 | 4 | 12 | 0.142206 |
4rhx | 2.0322 | 2,015 | 3QF | D | 301 | ki | = | 1.6 | uM | -5.79588 | MOAD | Ki=1.6uM | P9WHQ9,P9WHQ9 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | Nc1nc2c(ncn2CC[N@@H+](CC[N@H+](CC=O)CCP(=O)([O-])[O-])CCP(=O)([O-])[O-])c(=O)[nH]1 | 493.354 | -7.5021 | 241.92 | 14 | 32 | 4 | 12 | 0.142206 |
4rhy | 2.3196 | 2,015 | 3QG | A | 303 | ki | = | 1.13 | uM | -5.946922 | MOAD | Ki=1.13uM | P9WHQ9,P9WHQ9 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | O=c1nc[nH]c2c1ncn2CC[N@@H+](CC[NH+](CCP(=O)([O-])[O-])CCP(=O)([O-])[O-])CCP(=O)([O-])[O-] | 542.319 | -8.3695 | 262.02 | 15 | 34 | 3 | 13 | 0.177211 |
4rhy | 2.3196 | 2,015 | 3QG | B | 303 | ki | = | 1.13 | uM | -5.946922 | MOAD | Ki=1.13uM | P9WHQ9,P9WHQ9 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | O=c1nc[nH]c2c1ncn2CC[N@@H+](CC[NH+](CCP(=O)([O-])[O-])CCP(=O)([O-])[O-])CCP(=O)([O-])[O-] | 542.319 | -8.3695 | 262.02 | 15 | 34 | 3 | 13 | 0.177211 |
4rhy | 2.3196 | 2,015 | 3QG | C | 303 | ki | = | 1.13 | uM | -5.946922 | MOAD | Ki=1.13uM | P9WHQ9,P9WHQ9,P9WHQ9 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | O=c1nc[nH]c2c1ncn2CC[N@@H+](CC[NH+](CCP(=O)([O-])[O-])CCP(=O)([O-])[O-])CCP(=O)([O-])[O-] | 542.319 | -8.3695 | 262.02 | 15 | 34 | 3 | 13 | 0.177211 |
4rhy | 2.3196 | 2,015 | 3QG | D | 303 | ki | = | 1.13 | uM | -5.946922 | MOAD | Ki=1.13uM | P9WHQ9,P9WHQ9 | Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase | O=c1nc[nH]c2c1ncn2CC[N@@H+](CC[NH+](CCP(=O)([O-])[O-])CCP(=O)([O-])[O-])CCP(=O)([O-])[O-] | 542.319 | -8.3695 | 262.02 | 15 | 34 | 3 | 13 | 0.177211 |
4rio | 2.69 | 2,014 | 3QX | A | 4000 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM | P52333 | Tyrosine-protein kinase JAK3 | C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12 | 276.315 | 2.1258 | 72.42 | 3 | 20 | 2 | 4 | 0.901612 |
4riv | 1.631 | 2,015 | LSA | A | 303 | ki | = | 5,950 | nM | -5.225483 | BindingDB | Ki=5950nM | P00918 | Carbonic anhydrase 2 | O=C1NS(=O)(=O)c2ccccc21 | 183.188 | 0.1187 | 63.24 | 0 | 12 | 1 | 3 | 0.620917 |
4riv | 1.631 | 2,015 | LSA | A | 302 | ki | = | 5,950 | nM | -5.225483 | BindingDB | Ki=5950nM | P00918 | Carbonic anhydrase 2 | O=C1NS(=O)(=O)c2ccccc21 | 183.188 | 0.1187 | 63.24 | 0 | 12 | 1 | 3 | 0.620917 |
4rj3 | 1.63 | 2,014 | 3QS | A | 302 | ic50 | = | 93 | nM | -7.031517 | MOAD | ic50=93.0nM | P24941 | Cyclin-dependent kinase 2 | COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1 | 392.507 | 4.3002 | 68.1 | 5 | 29 | 1 | 7 | 0.698181 |
4rj7 | 2.55 | 2,014 | 3R1 | A | 1102 | ki | = | 101 | nM | -6.995679 | BindingDB | Ki=101nM | P00533 | Epidermal growth factor receptor | Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N[C@@H](C)CO)n1 | 447.326 | 4.27542 | 112.06 | 7 | 30 | 4 | 7 | 0.427905 |
4rj8 | 2.5 | 2,014 | 3QS | A | 1102 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P00533 | Epidermal growth factor receptor | COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1 | 392.507 | 4.3002 | 68.1 | 5 | 29 | 1 | 7 | 0.698181 |
4rkx | 1.59 | 2,015 | 3S9 | A | 502 | ki | = | 8 | uM | -5.09691 | MOAD | Ki=8.0uM | A0A0M3KKW7 | Streptopain | N#CCNC(=O)OCc1ccccc1 | 190.202 | 1.43638 | 62.12 | 3 | 14 | 1 | 3 | 0.733277 |
4rli | 2.5 | 2,015 | 3SH | A | 403 | ic50 | = | 35 | nM | -7.455932 | BindingDB | IC50=35nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1-c1ccccc1 | 372.877 | 5.69222 | 51.22 | 5 | 25 | 1 | 5 | 0.584096 |
4rls | 1.91 | 2,014 | 49C | D | 802 | ic50 | = | 0.36 | uM | -6.443697 | MOAD | ic50=0.36uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1O[C@]2(CCc3ccccc32)CC([O-])=C1Sc1ccccc1Cl | 357.838 | 3.7926 | 49.36 | 2 | 24 | 0 | 4 | 0.767105 |
4rlt | 2.049 | 2,015 | FSE | A | 201 | kd | = | 10.9 | uM | -4.962574 | MOAD | Kd=10.9uM | P9WFK1,I6WYY7 | (3R)-hydroxyacyl-ACP dehydratase subunit HadA,(3R)-hydroxyacyl-ACP dehydratase subunit HadB | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
4rmd | 1.9 | 2,015 | 3SW | A | 500 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/C=C/C(C)=C/C(=O)[O-])/C=C1\CCCC(C2CC2)=C1CCC(C)C | 353.526 | 5.4382 | 40.13 | 8 | 26 | 0 | 2 | 0.430546 |
4rme | 2.3 | 2,015 | 3T2 | A | 500 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P19793 | Retinoic acid receptor RXR-alpha | CC(=C/C=C/C(C)=C/C(=O)[O-])/C=C1\CCCC(C(C)C)=C1CCC(C)C | 355.542 | 5.6842 | 40.13 | 8 | 26 | 0 | 2 | 0.414684 |
4rmg | 1.88 | 2,015 | 3TE | A | 402 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1 | 420.563 | 5.02474 | 67.77 | 6 | 29 | 1 | 6 | 0.350171 |
4rmi | 1.45 | 2,015 | 3TK | A | 402 | ic50 | = | 3,750 | nM | -5.425969 | BindingDB | IC50=3750nM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1 | 370.503 | 3.87154 | 67.77 | 6 | 25 | 1 | 6 | 0.526866 |
4rmj | 1.87 | 2,015 | NCA | A | 402 | ic50 | = | 11,000 | nM | -4.958607 | BindingDB | IC50=11000nM | Q8IXJ6 | NAD-dependent protein deacetylase sirtuin-2 | NC(=O)c1cccnc1 | 122.127 | 0.1805 | 55.98 | 1 | 9 | 1 | 2 | 0.577263 |
4rn0 | 1.761 | 2,015 | L6G | A | 501 | ic50 | = | 255 | nM | -6.59346 | MOAD | ic50=255.0nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O | 495.696 | 1.9168 | 112.55 | 4 | 32 | 4 | 8 | 0.376621 |
4rn0 | 1.761 | 2,015 | L6G | B | 501 | ic50 | = | 255 | nM | -6.59346 | MOAD | ic50=255.0nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O | 495.696 | 1.9168 | 112.55 | 4 | 32 | 4 | 8 | 0.376621 |
4rn2 | 2.39 | 2,015 | L7G | A | 404 | ic50 | = | 1,500 | nM | -5.823909 | MOAD | ic50=1500.0nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O | 489.667 | 1.8553 | 112.55 | 4 | 33 | 4 | 7 | 0.380982 |
4rn2 | 2.39 | 2,015 | L7G | B | 404 | ic50 | = | 1,500 | nM | -5.823909 | MOAD | ic50=1500.0nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O | 489.667 | 1.8553 | 112.55 | 4 | 33 | 4 | 7 | 0.380982 |
4rn4 | 1.53 | 2,015 | 3T7 | A | 303 | ki | = | 114 | nM | -6.943095 | MOAD | Ki=114.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1nnc(N(Cc2cn(-c3ccccc3)nn2)Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1 | 580.609 | -2.4631 | 240.75 | 9 | 39 | 5 | 17 | 0.1379 |
4rp8 | 2.359 | 2,015 | ASC | A | 501 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | P39301 | Ascorbate-specific permease IIC component UlaA | O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O | 175.116 | -2.6051 | 110.05 | 2 | 12 | 3 | 6 | 0.396612 |
4rp8 | 2.359 | 2,015 | ASC | C | 501 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | P39301 | Ascorbate-specific permease IIC component UlaA | O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O | 175.116 | -2.6051 | 110.05 | 2 | 12 | 3 | 6 | 0.396612 |
4rp9 | 1.651 | 2,015 | ASC | A | 501 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | P39301 | Ascorbate-specific permease IIC component UlaA | O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O | 175.116 | -2.6051 | 110.05 | 2 | 12 | 3 | 6 | 0.396612 |
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