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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1xi2 | 1.5 | 2,005 | CB1 | A | 501 | ic50 | < | 1 | uM | -6 | MOAD | ic50<1.0uM | P16083,P16083 | NRH dehydrogenase [quinone] 2,NRH dehydrogenase [quinone] 2 | NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] | 252.186 | 0.4219 | 132.38 | 4 | 18 | 1 | 6 | 0.468711 |
1xi2 | 1.5 | 2,005 | CB1 | B | 502 | ic50 | < | 1 | uM | -6 | MOAD | ic50<1.0uM | P16083,P16083 | NRH dehydrogenase [quinone] 2,NRH dehydrogenase [quinone] 2 | NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] | 252.186 | 0.4219 | 132.38 | 4 | 18 | 1 | 6 | 0.468711 |
1xj7 | 2.7 | 2,005 | DHT | A | 931 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
1xjb | 1.9 | 2,005 | NAP | B | 5001 | kd | = | 0.88 | uM | -6.055517 | MOAD | Kd=0.88uM | P52895 | Aldo-keto reductase family 1 member C2 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
1xjb | 1.9 | 2,005 | NAP | A | 1001 | kd | = | 0.88 | uM | -6.055517 | MOAD | Kd=0.88uM | P52895 | Aldo-keto reductase family 1 member C2 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
1xjd | 2.0 | 2,004 | STU | A | 200 | ki | = | 0.33 | nM | -9.481486 | MOAD | Ki=0.33nM | Q04759 | Protein kinase C, theta type | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1xk5 | 2.4 | 2,005 | TPG | A | 400 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | O95149 | snurportin-1 | CN(C)c1nc2c(c(=O)[nH]1)N(C)CN2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 829.483 | -5.6975 | 401.75 | 13 | 54 | 7 | 26 | 0.078922 |
1xk9 | 2.1 | 2,005 | P34 | A | 1001 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P11439 | Exotoxin A | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
1xk9 | 2.1 | 2,005 | P34 | B | 2001 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P11439 | Exotoxin A | C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 296.35 | 0.7643 | 66.4 | 3 | 22 | 3 | 2 | 0.62491 |
1xka | 2.3 | 1,999 | 4PP | C | 500 | ki | = | 131 | nM | -6.882729 | MOAD | Ki=131.0nM | P00742,P00742 | BLOOD COAGULATION FACTOR XA,BLOOD COAGULATION FACTOR XA | NC(=[NH2+])c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)[O-])c2)c1 | 388.471 | 0.9388 | 116.66 | 9 | 29 | 3 | 4 | 0.28651 |
1xkb | 2.4 | 1,999 | 4PP | C | 998 | ki | = | 131 | nM | -6.882729 | MOAD | Ki=131.0nM | P00742,P00742 | BLOOD COAGULATION FACTOR XA,BLOOD COAGULATION FACTOR XA | NC(=[NH2+])c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)[O-])c2)c1 | 388.471 | 0.9388 | 116.66 | 9 | 29 | 3 | 4 | 0.28651 |
1xkb | 2.4 | 1,999 | 4PP | D | 999 | ki | = | 131 | nM | -6.882729 | MOAD | Ki=131.0nM | P00742,P00742 | BLOOD COAGULATION FACTOR XA,BLOOD COAGULATION FACTOR XA | NC(=[NH2+])c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)[O-])c2)c1 | 388.471 | 0.9388 | 116.66 | 9 | 29 | 3 | 4 | 0.28651 |
1xkk | 2.4 | 2,004 | FMM | A | 91 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P00533 | Epidermal growth factor receptor | CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | 582.077 | 5.1129 | 110.93 | 11 | 40 | 2 | 7 | 0.208453 |
1xl0 | 1.92 | 2,005 | OX2 | A | 998 | ki | = | 145.2 | uM | -3.838033 | MOAD | Ki=145.2uM | P00489 | Glycogen phosphorylase, muscle form | Cc1nnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1 | 246.219 | -2.10708 | 129.07 | 2 | 17 | 4 | 8 | 0.466441 |
1xl2 | 1.5 | 2,005 | 189 | A | 1001 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | Cc1cccc(C)c1OCC(=O)N(Cc1ccccc1)C[C@H]1C[NH2+]C[C@@H]1CN(CC(C)C)S(=O)(=O)c1ccccc1 | 578.799 | 3.86734 | 83.53 | 13 | 41 | 1 | 4 | 0.333945 |
1xl5 | 1.73 | 2,005 | 190 | B | 1001 | ki | = | 45 | nM | -7.346787 | MOAD | Ki=45.0nM | P03367,P03367 | PROTEASE RETROPEPSIN,PROTEASE RETROPEPSIN | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CC(C)C)S(=O)(=O)c1ccc(F)cc1 | 634.608 | 5.95094 | 92.7 | 13 | 40 | 2 | 5 | 0.226937 |
1xli | 2.5 | 1,993 | GLT | A | 400 | ki | = | 33 | mM | -1.481486 | MOAD | Ki=33.0mM | P12070 | D-XYLOSE ISOMERASE | OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 196.224 | -2.5048 | 101.15 | 1 | 12 | 5 | 6 | 0.317561 |
1xli | 2.5 | 1,993 | GLT | B | 400 | ki | = | 33 | mM | -1.481486 | MOAD | Ki=33.0mM | P12070 | D-XYLOSE ISOMERASE | OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 196.224 | -2.5048 | 101.15 | 1 | 12 | 5 | 6 | 0.317561 |
1xls | 2.96 | 2,004 | 9CR | A | 801 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1xls | 2.96 | 2,004 | 9CR | B | 802 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1xls | 2.96 | 2,004 | 9CR | C | 803 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1xls | 2.96 | 2,004 | 9CR | D | 804 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
1xlx | 2.19 | 2,004 | CIO | A | 101 | ic50 | = | 0.025 | uM | -7.60206 | MOAD | ic50=0.025uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc([C@]2(C#N)CC[C@@H](C(=O)[O-])CC2)cc1OC1CCCC1 | 342.415 | 2.71808 | 82.38 | 5 | 25 | 0 | 5 | 0.821481 |
1xlx | 2.19 | 2,004 | CIO | B | 102 | ic50 | = | 0.025 | uM | -7.60206 | MOAD | ic50=0.025uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc([C@]2(C#N)CC[C@@H](C(=O)[O-])CC2)cc1OC1CCCC1 | 342.415 | 2.71808 | 82.38 | 5 | 25 | 0 | 5 | 0.821481 |
1xlz | 2.06 | 2,004 | FIL | B | 1003 | ic50 | = | 0.96 | uM | -6.017729 | MOAD | ic50=0.96uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc(C(C)=NOC(N)=O)cc1OC1CCCC1 | 292.335 | 2.8359 | 83.14 | 5 | 21 | 1 | 5 | 0.513618 |
1xlz | 2.06 | 2,004 | FIL | A | 1003 | ic50 | = | 0.96 | uM | -6.017729 | MOAD | ic50=0.96uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc(C(C)=NOC(N)=O)cc1OC1CCCC1 | 292.335 | 2.8359 | 83.14 | 5 | 21 | 1 | 5 | 0.513618 |
1xm4 | 2.31 | 2,004 | PIL | A | 1003 | ic50 | = | 0.041 | nM | -10.387216 | MOAD | ic50=0.041nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1 | 381.259 | 4.9707 | 60.45 | 5 | 25 | 1 | 4 | 0.794482 |
1xm4 | 2.31 | 2,004 | PIL | B | 1003 | ic50 | = | 0.041 | nM | -10.387216 | MOAD | ic50=0.041nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1 | 381.259 | 4.9707 | 60.45 | 5 | 25 | 1 | 4 | 0.794482 |
1xm6 | 1.92 | 2,004 | 5RM | A | 1003 | ic50 | = | 0.42 | uM | -6.376751 | MOAD | ic50=0.42uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCCOc1cc([C@]2(C)CNC(=O)O2)ccc1OC | 265.309 | 2.439 | 56.79 | 5 | 19 | 1 | 4 | 0.888037 |
1xm6 | 1.92 | 2,004 | 5RM | B | 1003 | ic50 | = | 0.42 | uM | -6.376751 | MOAD | ic50=0.42uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCCOc1cc([C@]2(C)CNC(=O)O2)ccc1OC | 265.309 | 2.439 | 56.79 | 5 | 19 | 1 | 4 | 0.888037 |
1xmu | 2.3 | 2,004 | ROF | A | 101 | ic50 | = | 0.84 | nM | -9.075721 | MOAD | ic50=0.84nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 403.212 | 5.0309 | 60.45 | 7 | 26 | 1 | 4 | 0.704638 |
1xmu | 2.3 | 2,004 | ROF | B | 102 | ic50 | = | 0.84 | nM | -9.075721 | MOAD | ic50=0.84nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 403.212 | 5.0309 | 60.45 | 7 | 26 | 1 | 4 | 0.704638 |
1xmy | 2.4 | 2,004 | ROL | A | 101 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1xmy | 2.4 | 2,004 | ROL | B | 102 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1xn0 | 2.31 | 2,004 | ROL | B | 1003 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1xn0 | 2.31 | 2,004 | ROL | B | 1004 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1xn0 | 2.31 | 2,004 | ROL | A | 1003 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1xn0 | 2.31 | 2,004 | ROL | A | 1004 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
1xnn | 2.2 | 2,005 | HYQ | A | 101 | ki | = | 0.5 | nM | -9.30103 | MOAD | Ki=0.5nM | P15207 | Androgen receptor | O=C1[C@@H]2[C@H]3CC[C@H](CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12 | 350.374 | 3.6736 | 80.52 | 2 | 26 | 0 | 4 | 0.470036 |
1xnx | 2.9 | 2,005 | ATE | A | 500 | ic50 | = | 250 | nM | -6.60206 | BindingDB | IC50=250nM | O35627,O35627 | constitutive androstane receptor,constitutive androstane receptor | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12 | 274.448 | 4.5561 | 20.23 | 0 | 20 | 1 | 1 | 0.642195 |
1xnx | 2.9 | 2,005 | ATE | B | 600 | ic50 | = | 250 | nM | -6.60206 | BindingDB | IC50=250nM | O35627,O35627 | constitutive androstane receptor,constitutive androstane receptor | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12 | 274.448 | 4.5561 | 20.23 | 0 | 20 | 1 | 1 | 0.642195 |
1xnz | 1.52 | 2,004 | FCD | A | 268 | ic50 | = | 0.24 | uM | -6.619789 | MOAD | ic50=0.24uM | P0AE18 | Methionine aminopeptidase | O=C([O-])c1ccc(-c2ccccc2Cl)o1 | 221.619 | 1.9635 | 53.27 | 2 | 15 | 0 | 3 | 0.779107 |
1xo2 | 2.9 | 2,005 | FSE | B | 309 | ic50 | = | 850 | nM | -6.070581 | BindingDB | IC50=850nM | Q00534 | Cell division protein kinase 6 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
1xoe | 2.2 | 2,005 | ABX | A | 500 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | P03472 | Neuraminidase | COC(=O)[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@H](CC(C)C)NC(C)=O | 300.355 | -2.2194 | 112.14 | 6 | 21 | 2 | 5 | 0.539693 |
1xoi | 2.1 | 2,005 | 288 | A | 862 | ic50 | = | 0.057 | uM | -7.244125 | MOAD | ic50=0.057uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(NC[C@H](O)[N@H+](CCO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1 | 366.869 | 0.6893 | 89.79 | 7 | 25 | 5 | 3 | 0.466973 |
1xoi | 2.1 | 2,005 | 288 | B | 1862 | ic50 | = | 0.057 | uM | -7.244125 | MOAD | ic50=0.057uM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | O=C(NC[C@H](O)[N@H+](CCO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1 | 366.869 | 0.6893 | 89.79 | 7 | 25 | 5 | 3 | 0.466973 |
1xom | 1.55 | 2,004 | CIO | A | 603 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc([C@]2(C#N)CC[C@@H](C(=O)[O-])CC2)cc1OC1CCCC1 | 342.415 | 2.71808 | 82.38 | 5 | 25 | 0 | 5 | 0.821481 |
1xom | 1.55 | 2,004 | CIO | B | 601 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc([C@]2(C#N)CC[C@@H](C(=O)[O-])CC2)cc1OC1CCCC1 | 342.415 | 2.71808 | 82.38 | 5 | 25 | 0 | 5 | 0.821481 |
1xon | 1.72 | 2,004 | PIL | B | 502 | ic50 | = | 0.021 | nM | -10.677781 | MOAD | ic50=0.021nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1 | 381.259 | 4.9707 | 60.45 | 5 | 25 | 1 | 4 | 0.794482 |
1xon | 1.72 | 2,004 | PIL | A | 501 | ic50 | = | 0.021 | nM | -10.677781 | MOAD | ic50=0.021nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1 | 381.259 | 4.9707 | 60.45 | 5 | 25 | 1 | 4 | 0.794482 |
1xoq | 1.83 | 2,004 | ROF | B | 501 | ic50 | = | 0.68 | nM | -9.167491 | MOAD | ic50=0.68nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 403.212 | 5.0309 | 60.45 | 7 | 26 | 1 | 4 | 0.704638 |
1xoq | 1.83 | 2,004 | ROF | A | 502 | ic50 | = | 0.68 | nM | -9.167491 | MOAD | ic50=0.68nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 403.212 | 5.0309 | 60.45 | 7 | 26 | 1 | 4 | 0.704638 |
1xor | 1.54 | 2,004 | ZAR | A | 701 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1xor | 1.54 | 2,004 | ZAR | B | 704 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 268.219 | 2.0469 | 64.21 | 4 | 19 | 1 | 4 | 0.921253 |
1xos | 2.28 | 2,004 | VIA | A | 1 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | 475.595 | 0.1938 | 114.62 | 7 | 33 | 2 | 7 | 0.504419 |
1xot | 2.34 | 2,004 | VDN | A | 101 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12 | 489.622 | 0.65332 | 114.1 | 8 | 34 | 2 | 7 | 0.48043 |
1xot | 2.34 | 2,004 | VDN | B | 102 | ic50 | = | 3.8 | uM | -5.420216 | MOAD | ic50=3.8uM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12 | 489.622 | 0.65332 | 114.1 | 8 | 34 | 2 | 7 | 0.48043 |
1xow | 1.8 | 2,004 | R18 | A | 1001 | kd | = | 0.99 | nM | -9.004365 | BindingDB | Kd=0.99nM,IC50=0.302000nM,EC50=0.013000nM,Ki=0.400000nM | P10275 | androgen receptor | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C | 284.399 | 3.7194 | 37.3 | 0 | 21 | 1 | 2 | 0.735848 |
1xoz | 1.37 | 2,004 | CIA | A | 501 | ic50 | = | 0.0012 | uM | -8.920819 | MOAD | ic50=0.0012uM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O | 389.411 | 2.2113 | 74.87 | 1 | 29 | 1 | 4 | 0.692559 |
1xp0 | 1.79 | 2,004 | VDN | A | 201 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12 | 489.622 | 0.65332 | 114.1 | 8 | 34 | 2 | 7 | 0.48043 |
1xp1 | 1.8 | 2,004 | AIH | A | 600 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | P03372 | Estrogen receptor | C[C@H]1C[NH+](CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@@H]1C | 478.634 | 4.6144 | 63.36 | 6 | 34 | 3 | 5 | 0.482842 |
1xp6 | 1.7 | 2,004 | AIU | A | 600 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | P03372 | Estrogen receptor | C[C@@H]1C[NH+](CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@H]1C | 478.634 | 4.6144 | 63.36 | 6 | 34 | 3 | 5 | 0.482842 |
1xp9 | 1.8 | 2,004 | AIJ | A | 600 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | P03372 | Estrogen receptor | C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)[NH+]1CCCC1 | 464.607 | 4.5109 | 63.36 | 6 | 33 | 3 | 5 | 0.501049 |
1xpc | 1.6 | 2,004 | AIT | A | 600 | ic50 | = | 1.7 | nM | -8.769551 | MOAD | ic50=1.7nM | P03372 | Estrogen receptor | C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)[NH+]1CCCC1 | 464.607 | 4.5109 | 63.36 | 6 | 33 | 3 | 5 | 0.501049 |
1xpz | 2.02 | 2,005 | 4TZ | A | 270 | kd | = | 84 | nM | -7.075721 | MOAD | Kd=84.0nM | P00918 | Carbonic anhydrase II | N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1 | 370.394 | 1.20198 | 127.13 | 6 | 26 | 1 | 8 | 0.69039 |
1xq0 | 1.76 | 2,005 | 4TR | A | 270 | kd | = | 454 | nM | -6.342944 | MOAD | Kd=454.0nM | P00918 | Carbonic anhydrase II | N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1 | 449.29 | 1.96448 | 127.13 | 6 | 27 | 1 | 8 | 0.609574 |
1xq3 | 2.25 | 2,004 | R18 | A | 1001 | kd | = | 0.99 | nM | -9.004365 | BindingDB | Kd=0.99nM,IC50=0.302000nM,EC50=0.013000nM,Ki=0.400000nM | P10275 | androgen receptor | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C | 284.399 | 3.7194 | 37.3 | 0 | 21 | 1 | 2 | 0.735848 |
1xqc | 2.05 | 2,005 | AEJ | C | 3001 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | P03372 | Estrogen receptor | Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@@H+]3CCCC[C@H]3C2)cc1 | 440.611 | 3.8017 | 31.15 | 3 | 33 | 2 | 3 | 0.64965 |
1xqc | 2.05 | 2,005 | AEJ | A | 1001 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | P03372,P03372 | Estrogen receptor,Estrogen receptor | Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@@H+]3CCCC[C@H]3C2)cc1 | 440.611 | 3.8017 | 31.15 | 3 | 33 | 2 | 3 | 0.64965 |
1xqc | 2.05 | 2,005 | AEJ | B | 2001 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | P03372 | Estrogen receptor | Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@@H+]3CCCC[C@H]3C2)cc1 | 440.611 | 3.8017 | 31.15 | 3 | 33 | 2 | 3 | 0.64965 |
1xqc | 2.05 | 2,005 | AEJ | D | 4001 | ic50 | = | 63 | nM | -7.200659 | MOAD | ic50=63.0nM | P03372 | Estrogen receptor | Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@@H+]3CCCC[C@H]3C2)cc1 | 440.611 | 3.8017 | 31.15 | 3 | 33 | 2 | 3 | 0.64965 |
1xqd | 1.8 | 2,004 | DND | A | 502 | kd | = | 0.07 | mM | -4.154902 | MOAD | Kd=0.07mM | P23295 | CYTOCHROME P450 55A1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 662.398 | -5.0153 | 320.96 | 11 | 44 | 5 | 20 | 0.09472 |
1xqh | 1.75 | 2,004 | SAH | A | 1501 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | Q8WTS6,P04637 | Histone-lysine N-methyltransferase, H3 lysine-4 specific,9-mer peptide from tumor protein p53 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
1xqh | 1.75 | 2,004 | SAH | E | 2501 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | Q8WTS6,P04637 | Histone-lysine N-methyltransferase, H3 lysine-4 specific,9-mer peptide from tumor protein p53 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
1xry | 2.1 | 2,005 | BES | A | 2001 | ki | = | 1.6 | nM | -8.79588 | BindingDB | IC50=1.6nM,Ki=1.6nM | Q01693 | Bacterial leucyl aminopeptidase | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] | 308.378 | -1.5187 | 117.1 | 8 | 22 | 3 | 4 | 0.540483 |
1xs7 | 2.8 | 2,004 | MMI | D | 386 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P56817 | Beta-secretase 1 | CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C | 730.948 | 2.6775 | 204.06 | 14 | 52 | 7 | 8 | 0.151326 |
1xuc | 1.7 | 2,005 | PB3 | A | 2001 | ic50 | = | 72 | nM | -7.142668 | MOAD | ic50=72.0nM | P45452 | Collagenase 3 | Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1 | 374.444 | 2.95344 | 83.98 | 6 | 28 | 2 | 4 | 0.694774 |
1xuc | 1.7 | 2,005 | PB3 | B | 3001 | ic50 | = | 72 | nM | -7.142668 | MOAD | ic50=72.0nM | P45452 | Collagenase 3 | Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1 | 374.444 | 2.95344 | 83.98 | 6 | 28 | 2 | 4 | 0.694774 |
1xud | 1.8 | 2,005 | PB4 | B | 3001 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P45452 | Collagenase 3 | Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F | 410.424 | 3.23164 | 83.98 | 6 | 30 | 2 | 4 | 0.653603 |
1xud | 1.8 | 2,005 | PB4 | A | 2001 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P45452 | Collagenase 3 | Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F | 410.424 | 3.23164 | 83.98 | 6 | 30 | 2 | 4 | 0.653603 |
1xug | 1.5 | 1,998 | BAB | A | 246 | ki | = | 0.09 | uM | -7.045757 | MOAD | Ki=0.09uM | P00760 | TRYPSIN | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1xui | 1.5 | 1,998 | BAO | A | 246 | ki | = | 19 | uM | -4.721246 | BioLiP | Ki=19uM (9468142) | P00760 | TRYPSIN | NC(=[NH2+])c1ccc2nc(C(=O)c3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 348.37 | -2.401 | 177.65 | 4 | 26 | 6 | 3 | 0.136451 |
1xuk | 1.8 | 1,998 | BAB | A | 246 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P00760 | TRYPSIN | NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 334.387 | -2.0412 | 160.58 | 4 | 25 | 6 | 2 | 0.187333 |
1xuo | 1.8 | 2,005 | LA1 | A | 401 | ic50 | = | 69 | nM | -7.161151 | MOAD | ic50=69.0nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O | 536.676 | 4.7209 | 82.61 | 8 | 40 | 1 | 4 | 0.353326 |
1xur | 1.85 | 2,005 | PB5 | A | 2001 | ic50 | = | 6,600 | nM | -5.180456 | MOAD | ic50=6600.0nM | P45452 | Collagenase 3 | O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1 | 348.366 | 1.1266 | 109.76 | 6 | 26 | 2 | 6 | 0.690862 |
1xur | 1.85 | 2,005 | PB5 | B | 3001 | ic50 | = | 6,600 | nM | -5.180456 | MOAD | ic50=6600.0nM | P45452 | Collagenase 3 | O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1 | 348.366 | 1.1266 | 109.76 | 6 | 26 | 2 | 6 | 0.690862 |
1xvp | 2.6 | 2,004 | CID | D | 1003 | ec50 | = | 49 | nM | -7.309804 | BindingDB | EC50=49nM | Q14994 | Orphan nuclear receptor NR1I3 | Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1 | 436.751 | 6.5737 | 38.89 | 5 | 27 | 0 | 5 | 0.261891 |
1xw6 | 1.9 | 2,004 | GSH | A | 750 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P09488,P09488 | Glutathione S-transferase Mu 1,Glutathione S-transferase Mu 1 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
1xw6 | 1.9 | 2,004 | GSH | B | 751 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P09488,P09488 | Glutathione S-transferase Mu 1,Glutathione S-transferase Mu 1 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
1xw6 | 1.9 | 2,004 | GSH | C | 752 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P09488,P09488,P09488 | Glutathione S-transferase Mu 1,Glutathione S-transferase Mu 1,Glutathione S-transferase Mu 1 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
1xw6 | 1.9 | 2,004 | GSH | D | 753 | kd | = | 2.4 | uM | -5.619789 | MOAD | Kd=2.4uM | P09488,P09488 | Glutathione S-transferase Mu 1,Glutathione S-transferase Mu 1 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
1xws | 1.8 | 2,004 | BI1 | A | 1001 | kd | = | 10 | nM | -8 | BindingDB | IC50=150nM,Kd=10.0nM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 | 413.501 | 2.2244 | 71.33 | 6 | 31 | 3 | 3 | 0.424395 |
1xz1 | 1.75 | 2,005 | HLT | A | 2001 | kd | ~ | 0.00001 | M | -5 | MOAD | Ka~100000.0M^-1 | P02791 | Ferritin light chain | FC(F)(F)[C@@H](Cl)Br | 197.381 | 2.5085 | 0 | 0 | 7 | 0 | 0 | 0.523506 |
1xz3 | 1.75 | 2,005 | ICF | A | 201 | kd | ~ | 0.00001 | M | -5 | MOAD | Ka~100000.0M^-1 | P02791 | Ferritin light chain | FC(F)O[C@@H](Cl)C(F)(F)F | 184.491 | 2.3528 | 9.23 | 2 | 10 | 0 | 1 | 0.472871 |
1y0l | 2.5 | 2,005 | HAN | A | 601 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | null | null | Cc1cc2nc(N)n(CCCCC(=O)[O-])c2cc1C | 260.317 | 1.15554 | 83.97 | 5 | 19 | 1 | 5 | 0.817384 |
1y0l | 2.5 | 2,005 | HAN | D | 701 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | null | null | Cc1cc2nc(N)n(CCCCC(=O)[O-])c2cc1C | 260.317 | 1.15554 | 83.97 | 5 | 19 | 1 | 5 | 0.817384 |
1y0l | 2.5 | 2,005 | HAN | F | 801 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | null | null | Cc1cc2nc(N)n(CCCCC(=O)[O-])c2cc1C | 260.317 | 1.15554 | 83.97 | 5 | 19 | 1 | 5 | 0.817384 |
1y0l | 2.5 | 2,005 | HAN | H | 501 | kd | ~ | 1 | nM | -9 | MOAD | Kd~1.0nM | null | null | Cc1cc2nc(N)n(CCCCC(=O)[O-])c2cc1C | 260.317 | 1.15554 | 83.97 | 5 | 19 | 1 | 5 | 0.817384 |
1y0x | 3.1 | 2,004 | T44 | X | 500 | ec50 | = | 240 | nM | -6.619789 | BindingDB | EC50=240nM | P10828 | Thyroid hormone receptor beta-1 | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 776.872 | 2.5058 | 97.23 | 5 | 24 | 2 | 4 | 0.457094 |
1y1d | 1.7 | 2,005 | FHI | A | 2000 | kd | = | 320 | nM | -6.49485 | BindingDB | Kd=320nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)cc(I)c1O | 375.088 | 2.3055 | 60.36 | 2 | 19 | 1 | 3 | 0.820172 |
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