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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2hqu | 2.2 | 2,007 | DUP | C | 777 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | P33316,P33316,P33316 | Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
2hqu | 2.2 | 2,007 | DUP | A | 777 | kd | = | 7.2 | uM | -5.142668 | MOAD | Kd=7.2uM | P33316,P33316,P33316 | Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
2hr6 | 1.84 | 2,007 | DUD | A | 777 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | P06968 | Deoxyuridine 5'-triphosphate nucleotidohydrolase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 385.138 | -3.4847 | 206.1 | 6 | 24 | 2 | 12 | 0.459523 |
2hrm | 1.7 | 2,007 | UC5 | A | 777 | kd | = | 278.5 | uM | -3.555175 | MOAD | Kd=278.5uM | P06968 | Deoxyuridine 5'-triphosphate nucleotidohydrolase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])CP(=O)([O-])[O-])O2)c(=O)[nH]1 | 383.166 | -3.3738 | 196.87 | 6 | 24 | 2 | 11 | 0.467523 |
2hs1 | 0.84 | 2,006 | 017 | B | 203 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | Q7SSI0 | HIV-1 Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
2hs1 | 0.84 | 2,006 | 017 | A | 201 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | Q7SSI0,Q7SSI0 | HIV-1 Protease,HIV-1 Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
2hs2 | 1.22 | 2,006 | 017 | B | 203 | ki | = | 4.9 | nM | -8.309804 | MOAD | Ki=4.9nM | Q7SSI0 | protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
2hs2 | 1.22 | 2,006 | 017 | A | 201 | ki | = | 4.9 | nM | -8.309804 | MOAD | Ki=4.9nM | Q7SSI0,Q7SSI0 | protease,protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
2ht7 | 2.6 | 2,006 | G39 | A | 800 | ic50 | = | 8.9 | nM | -8.05061 | BindingDB | IC50=8.9nM | Q07599 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
2ht8 | 2.4 | 2,006 | G39 | A | 800 | ic50 | = | 8.9 | nM | -8.05061 | BindingDB | IC50=8.9nM | Q07599 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
2htq | 2.2 | 2,006 | ZMR | A | 472 | ic50 | = | 7.4 | nM | -8.130768 | BindingDB | IC50=7.4nM | Q07599 | Neuraminidase | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] | 332.313 | -6.7302 | 202.79 | 6 | 23 | 7 | 7 | 0.18204 |
2hu6 | 1.32 | 2,006 | 37A | A | 400 | kd | = | 154 | uM | -3.812479 | MOAD | Kd=154.0uM | P39900 | Macrophage metalloelastase | O=C(NCc1ccc(-c2ccccc2)cc1)[C@@H]1O[C@H]2CN(C(=O)NO)C[C@@H]1O2 | 383.404 | 1.4943 | 100.13 | 4 | 28 | 3 | 5 | 0.548772 |
2huw | 1.9 | 2,006 | YVN | A | 203 | kd | = | 0.000001 | M | -6 | MOAD | Ka=1000000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CNC(=O)[C@H]1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)[C@H]1c1ccc(OP(=O)([O-])[O-])cc1 | 525.455 | -3.044 | 245.9 | 12 | 36 | 5 | 9 | 0.173736 |
2huw | 1.9 | 2,006 | YVN | B | 202 | kd | = | 0.000001 | M | -6 | MOAD | Ka=1000000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CNC(=O)[C@H]1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)[C@H]1c1ccc(OP(=O)([O-])[O-])cc1 | 525.455 | -3.044 | 245.9 | 12 | 36 | 5 | 9 | 0.173736 |
2hv5 | 1.59 | 2,006 | ZST | A | 600 | ki | = | 19 | nM | -7.721246 | BindingDB | IC50=3.1nM,Ki=19nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2hvc | 2.1 | 2,007 | LGD | A | 2226 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM,EC50=0.2nM | P10275 | Androgen receptor | O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1 | 392.221 | 4.4779 | 36.1 | 3 | 26 | 1 | 2 | 0.782585 |
2hvn | 1.58 | 2,006 | ZST | A | 600 | ki | = | 19 | nM | -7.721246 | BindingDB | IC50=3.1nM,Ki=19nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2hvo | 1.65 | 2,006 | ZST | A | 600 | ki | = | 19 | nM | -7.721246 | BindingDB | IC50=3.1nM,Ki=19nM | P15121 | Aldose reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
2hvx | 2.6 | 2,007 | DRX | A | 500 | ki | = | 36 | nM | -7.443697 | BindingDB | Ki=36nM,IC50=29nM | P23946 | Chymase | O=C(Nc1ccc2ccccc2c1)[C@H](c1csc2ccc(Cl)cc12)P(=O)([O-])[O-] | 429.821 | 4.3014 | 92.29 | 4 | 28 | 1 | 5 | 0.489338 |
2hw2 | 1.45 | 2,007 | RFP | A | 1200 | ki | = | 1.07 | mM | -2.970616 | MOAD | Ki=1.07mM | A0QRS5 | Rifampin ADP-ribosyl transferase | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 823.961 | 2.91832 | 221.35 | 4 | 59 | 7 | 14 | 0.102243 |
2hwh | 2.3 | 2,006 | RNA | B | 960 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P26663 | RNA-directed RNA polymerase (NS5B) (p68) | Cc1ccc(S(=O)(=O)NC2=NC(=O)C(=Cc3ccc(C)o3)S2)cc1 | 362.432 | 2.84524 | 88.74 | 3 | 24 | 1 | 5 | 0.848317 |
2hwh | 2.3 | 2,006 | RNA | A | 960 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P26663 | RNA-directed RNA polymerase (NS5B) (p68) | Cc1ccc(S(=O)(=O)NC2=NC(=O)C(=Cc3ccc(C)o3)S2)cc1 | 362.432 | 2.84524 | 88.74 | 3 | 24 | 1 | 5 | 0.848317 |
2hwi | 2.0 | 2,006 | VRX | A | 600 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P26663 | RNA-directed RNA polymerase (NS5B) (p68) | CCc1ccc(/C=C2\SC(N[C@H](C(=O)[O-])c3ccc(F)cc3)=NC2=O)o1 | 373.385 | 2.0322 | 94.73 | 5 | 26 | 1 | 6 | 0.806162 |
2hwi | 2.0 | 2,006 | VRX | B | 600 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P26663 | RNA-directed RNA polymerase (NS5B) (p68) | CCc1ccc(/C=C2\SC(N[C@H](C(=O)[O-])c3ccc(F)cc3)=NC2=O)o1 | 373.385 | 2.0322 | 94.73 | 5 | 26 | 1 | 6 | 0.806162 |
2hwq | 1.97 | 2,007 | DRY | A | 1101 | ec50 | = | 2,210 | nM | -5.655608 | BindingDB | EC50=2210nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCc1c(OCCCn2ccc3cc(OCC(=O)[O-])ccc32)ccc2cc(C(=O)c3ccccc3)ccc12 | 520.605 | 5.5758 | 80.59 | 12 | 39 | 0 | 6 | 0.158589 |
2hwr | 2.34 | 2,007 | DRD | A | 101 | ec50 | = | 210 | nM | -6.677781 | BindingDB | EC50=210nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)[O-])cccc32)ccc2cc(C(=O)c3ccccc3)ccc12 | 548.659 | 6.3544 | 80.59 | 12 | 41 | 0 | 6 | 0.133992 |
2hx2 | 1.95 | 2,007 | 3HX | A | 793 | ki | = | 73 | uM | -4.136677 | MOAD | Ki=73.0uM | P29473,P29473 | Nitric-oxide synthase,Nitric-oxide synthase | [NH2+]=C(NCCC[C@H]([NH3+])CN(O)CC[NH3+])N[N+](=O)[O-] | 266.326 | -5.2038 | 171.54 | 9 | 18 | 6 | 4 | 0.079967 |
2hx2 | 1.95 | 2,007 | 3HX | B | 793 | ki | = | 73 | uM | -4.136677 | MOAD | Ki=73.0uM | P29473,P29473 | Nitric-oxide synthase,Nitric-oxide synthase | [NH2+]=C(NCCC[C@H]([NH3+])CN(O)CC[NH3+])N[N+](=O)[O-] | 266.326 | -5.2038 | 171.54 | 9 | 18 | 6 | 4 | 0.079967 |
2hx3 | 2.0 | 2,007 | 3HX | B | 793 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P29476,P29476 | Nitric-oxide synthase,Nitric-oxide synthase | [NH2+]=C(NCCC[C@H]([NH3+])CN(O)CC[NH3+])N[N+](=O)[O-] | 266.326 | -5.2038 | 171.54 | 9 | 18 | 6 | 4 | 0.079967 |
2hx3 | 2.0 | 2,007 | 3HX | A | 793 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P29476,P29476 | Nitric-oxide synthase,Nitric-oxide synthase | [NH2+]=C(NCCC[C@H]([NH3+])CN(O)CC[NH3+])N[N+](=O)[O-] | 266.326 | -5.2038 | 171.54 | 9 | 18 | 6 | 4 | 0.079967 |
2hx4 | 2.15 | 2,007 | 4HX | A | 799 | ki | = | 0.31 | uM | -6.508638 | MOAD | Ki=0.31uM | P29476,P29476 | Nitric-oxide synthase,Nitric-oxide synthase | NC(=O)[C@@H]1C[C@@H](N(O)C(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 349.372 | -6.7295 | 220.67 | 8 | 24 | 7 | 5 | 0.055934 |
2hx4 | 2.15 | 2,007 | 4HX | B | 799 | ki | = | 0.31 | uM | -6.508638 | MOAD | Ki=0.31uM | P29476,P29476 | Nitric-oxide synthase,Nitric-oxide synthase | NC(=O)[C@@H]1C[C@@H](N(O)C(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+](=O)[O-])C[NH2+]1 | 349.372 | -6.7295 | 220.67 | 8 | 24 | 7 | 5 | 0.055934 |
2hxf | NMR | 2,006 | TA1 | B | 601 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
2hxh | NMR | 2,006 | TA1 | B | 601 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
2hxl | 1.8 | 2,007 | 422 | A | 324 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | O14757 | Serine/threonine-protein kinase Chk1 | N#Cc1ccc2c(-c3cc4cc(C[N@H+]5CC[C@H](C[NH3+])CC5)ccc4[nH]3)n[nH]c2c1 | 386.503 | 1.61968 | 100.34 | 4 | 29 | 4 | 2 | 0.428409 |
2hxq | 2.0 | 2,007 | 373 | A | 324 | ic50 | = | 144 | nM | -6.841638 | MOAD | ic50=144.0nM | O14757 | Serine/threonine-protein kinase Chk1 | [NH3+]C[C@H]1CC[N@H+](Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1 | 388.515 | 1.7132 | 80.73 | 4 | 29 | 4 | 1 | 0.421882 |
2hy0 | 1.7 | 2,007 | 306 | A | 324 | ic50 | = | 0.65 | nM | -9.187087 | MOAD | ic50=0.65nM | O14757 | Serine/threonine-protein kinase Chk1 | O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1 | 424.528 | 3.6353 | 81.77 | 4 | 32 | 4 | 2 | 0.355337 |
2hyq | 2.0 | 2,007 | MAN-MAN | C | 1-2 | kd | = | 88.3 | uM | -4.054039 | MOAD | Kd=88.3uM | P84801,P84801 | Griffithsin,Griffithsin | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyq | 2.0 | 2,007 | MAN-MAN | E | 1-2 | kd | = | 88.3 | uM | -4.054039 | MOAD | Kd=88.3uM | P84801,P84801 | Griffithsin,Griffithsin | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyq | 2.0 | 2,007 | MAN-MAN | F | 1-2 | kd | = | 88.3 | uM | -4.054039 | MOAD | Kd=88.3uM | P84801,P84801 | Griffithsin,Griffithsin | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyq | 2.0 | 2,007 | MAN-MAN | D | 1-2 | kd | = | 88.3 | uM | -4.054039 | MOAD | Kd=88.3uM | P84801 | Griffithsin | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyq | 2.0 | 2,007 | MAN-MAN | H | 1-2 | kd | = | 88.3 | uM | -4.054039 | MOAD | Kd=88.3uM | P84801,P84801 | Griffithsin,Griffithsin | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyq | 2.0 | 2,007 | MAN-MAN | G | 1-2 | kd | = | 88.3 | uM | -4.054039 | MOAD | Kd=88.3uM | P84801 | Griffithsin | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyr | 1.51 | 2,007 | BGC-GLC | E | 1-2 | kd | = | 394 | uM | -3.404504 | MOAD | Kd=394.0uM | P84801,P84801 | Griffithsin,Griffithsin | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyr | 1.51 | 2,007 | BGC-GLC | D | 1-2 | kd | = | 394 | uM | -3.404504 | MOAD | Kd=394.0uM | P84801 | Griffithsin | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyr | 1.51 | 2,007 | BGC-GLC | C | 1-2 | kd | = | 394 | uM | -3.404504 | MOAD | Kd=394.0uM | P84801,P84801 | Griffithsin,Griffithsin | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyr | 1.51 | 2,007 | BGC-GLC | F | 1-2 | kd | = | 394 | uM | -3.404504 | MOAD | Kd=394.0uM | P84801,P84801 | Griffithsin,Griffithsin | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyr | 1.51 | 2,007 | BGC-GLC | G | 1-2 | kd | = | 394 | uM | -3.404504 | MOAD | Kd=394.0uM | P84801 | Griffithsin | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyr | 1.51 | 2,007 | BGC-GLC | H | 1-2 | kd | = | 394 | uM | -3.404504 | MOAD | Kd=394.0uM | P84801,P84801 | Griffithsin,Griffithsin | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
2hyy | 2.4 | 2,007 | STI | A | 600 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | 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 |
2hyy | 2.4 | 2,007 | STI | B | 600 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | 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 |
2hyy | 2.4 | 2,007 | STI | C | 600 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | 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 |
2hyy | 2.4 | 2,007 | STI | D | 600 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | 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 |
2hz0 | 2.1 | 2,007 | GIN | A | 600 | ic50 | = | 330 | nM | -6.481486 | MOAD | ic50=330.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | CCCc1ccc(NC(=O)c2ccccc2NCc2ccc(=O)[nH]c2)cc1C(F)(F)F | 429.442 | 5.2106 | 73.99 | 7 | 31 | 3 | 3 | 0.482707 |
2hz0 | 2.1 | 2,007 | GIN | B | 600 | ic50 | = | 330 | nM | -6.481486 | MOAD | ic50=330.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | CCCc1ccc(NC(=O)c2ccccc2NCc2ccc(=O)[nH]c2)cc1C(F)(F)F | 429.442 | 5.2106 | 73.99 | 7 | 31 | 3 | 3 | 0.482707 |
2hzi | 1.7 | 2,007 | JIN | B | 600 | ic50 | = | 70 | nM | -7.154902 | MOAD | ic50=70.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F | 429.282 | 5.49342 | 59.81 | 3 | 29 | 1 | 5 | 0.467816 |
2hzi | 1.7 | 2,007 | JIN | A | 600 | ic50 | = | 70 | nM | -7.154902 | MOAD | ic50=70.0nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F | 429.282 | 5.49342 | 59.81 | 3 | 29 | 1 | 5 | 0.467816 |
2hzl | 1.4 | 2,007 | PYR | B | 602 | kd | = | 270 | nM | -6.568636 | MOAD | Kd=270.0nM | Q3J1R2 | TRAP-T family sorbitol/mannitol transporter, periplasmic binding protein, SmoM | CC(=O)C(=O)[O-] | 87.054 | -1.6747 | 57.2 | 1 | 6 | 0 | 3 | 0.358965 |
2hzl | 1.4 | 2,007 | PYR | A | 601 | kd | = | 270 | nM | -6.568636 | MOAD | Kd=270.0nM | Q3J1R2 | TRAP-T family sorbitol/mannitol transporter, periplasmic binding protein, SmoM | CC(=O)C(=O)[O-] | 87.054 | -1.6747 | 57.2 | 1 | 6 | 0 | 3 | 0.358965 |
2hzl | 1.4 | 2,007 | PYR | B | 603 | kd | = | 270 | nM | -6.568636 | MOAD | Kd=270.0nM | Q3J1R2,Q3J1R2 | TRAP-T family sorbitol/mannitol transporter, periplasmic binding protein, SmoM,TRAP-T family sorbitol/mannitol transporter, periplasmic binding protein, SmoM | CC(=O)C(=O)[O-] | 87.054 | -1.6747 | 57.2 | 1 | 6 | 0 | 3 | 0.358965 |
2hzq | 1.8 | 2,007 | STR | A | 300 | kd | ~ | 1 | uM | -6 | MOAD | Kd~1.0uM | P05090 | Apolipoprotein D | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 4.7235 | 34.14 | 1 | 23 | 0 | 2 | 0.701319 |
2hzy | 1.35 | 2,006 | DHJ | B | 1101 | ki | = | 41 | nM | -7.387216 | MOAD | Ki=41.0nM | P35505,P35505 | Fumarylacetoacetase,Fumarylacetoacetase | O=C([O-])CC[P@@](=O)([O-])CC(=O)CC(=O)[O-] | 235.108 | -3.5261 | 137.46 | 7 | 15 | 0 | 7 | 0.328875 |
2hzy | 1.35 | 2,006 | DHJ | A | 1102 | ki | = | 41 | nM | -7.387216 | MOAD | Ki=41.0nM | P35505,P35505 | Fumarylacetoacetase,Fumarylacetoacetase | O=C([O-])CC[P@@](=O)([O-])CC(=O)CC(=O)[O-] | 235.108 | -3.5261 | 137.46 | 7 | 15 | 0 | 7 | 0.328875 |
2i0a | 1.8 | 2,006 | MUI | A | 200 | ki | = | 0.004 | nM | -11.39794 | MOAD | Ki=0.004nM | O38723,O38723 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1 | 637.755 | 3.6583 | 142.55 | 14 | 45 | 2 | 8 | 0.255248 |
2i0d | 1.95 | 2,006 | MUT | A | 200 | ki | = | 0.0008 | nM | -12.09691 | MOAD | Ki=0.0008nM | O38731,O38731 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(C)=O)c3)C(=O)O2)cc1 | 637.755 | 3.6583 | 142.55 | 14 | 45 | 2 | 8 | 0.255248 |
2i0g | 2.5 | 2,006 | I0G | B | 1 | ki | = | 0.19 | nM | -9.721246 | MOAD | Ki=0.19nM | Q92731 | Estrogen receptor beta | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1 | 282.339 | 4.1152 | 49.69 | 1 | 21 | 2 | 3 | 0.827013 |
2i0g | 2.5 | 2,006 | I0G | A | 1 | ki | = | 0.19 | nM | -9.721246 | MOAD | Ki=0.19nM | Q92731 | Estrogen receptor beta | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1 | 282.339 | 4.1152 | 49.69 | 1 | 21 | 2 | 3 | 0.827013 |
2i0h | 2.0 | 2,006 | 222 | A | 3400 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q16539 | Mitogen-activated protein kinase 14 | O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl | 537.378 | 5.5028 | 75.51 | 7 | 37 | 0 | 6 | 0.291202 |
2i0h | 2.0 | 2,006 | 222 | A | 400 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q16539 | Mitogen-activated protein kinase 14 | O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl | 537.378 | 5.5028 | 75.51 | 7 | 37 | 0 | 6 | 0.291202 |
2i0j | 2.9 | 2,006 | I0G | C | 1 | ki | = | 2.7 | nM | -8.568636 | BindingDB | Ki=2.7nM,EC50=19.4nM | P03372 | Estrogen receptor alpha | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1 | 282.339 | 4.1152 | 49.69 | 1 | 21 | 2 | 3 | 0.827013 |
2i0j | 2.9 | 2,006 | I0G | A | 1 | ki | = | 2.7 | nM | -8.568636 | BindingDB | Ki=2.7nM,EC50=19.4nM | P03372 | Estrogen receptor alpha | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1 | 282.339 | 4.1152 | 49.69 | 1 | 21 | 2 | 3 | 0.827013 |
2i0j | 2.9 | 2,006 | I0G | B | 1 | ki | = | 2.7 | nM | -8.568636 | BindingDB | Ki=2.7nM,EC50=19.4nM | P03372 | Estrogen receptor alpha | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1 | 282.339 | 4.1152 | 49.69 | 1 | 21 | 2 | 3 | 0.827013 |
2i0j | 2.9 | 2,006 | I0G | D | 1 | ki | = | 2.7 | nM | -8.568636 | BindingDB | Ki=2.7nM,EC50=19.4nM | P03372 | Estrogen receptor alpha | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1 | 282.339 | 4.1152 | 49.69 | 1 | 21 | 2 | 3 | 0.827013 |
2i0v | 2.8 | 2,006 | 6C3 | A | 1000 | ic50 | = | 160 | nM | -6.79588 | BindingDB | IC50=160nM | P07333 | cFMS tyrosine kinase | Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)on1 | 336.778 | 4.81192 | 58.89 | 2 | 24 | 1 | 3 | 0.571024 |
2i0y | 1.9 | 2,006 | 5CN | A | 1000 | ic50 | = | 24 | nM | -7.619789 | BindingDB | IC50=24nM | P07333 | cFMS Tyrosine Kinase | CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1 | 339.395 | 3.13218 | 89.5 | 4 | 25 | 2 | 5 | 0.893061 |
2i16 | 0.81 | 2,006 | LDT | A | 321 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
2i17 | 0.81 | 2,006 | LDT | A | 321 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
2i1m | 1.8 | 2,006 | 5CN | A | 1000 | ic50 | = | 24 | nM | -7.619789 | BindingDB | IC50=24nM | P07333 | Macrophage colony-stimulating factor 1 receptor | CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1 | 339.395 | 3.13218 | 89.5 | 4 | 25 | 2 | 5 | 0.893061 |
2i1r | 2.2 | 2,006 | VXR | B | 600 | ic50 | = | 9.7 | uM | -5.013228 | MOAD | ic50=9.7uM | P26663 | RNA-directed RNA polymerase (NS5B) (P68) | CCc1ccc(/C=C2\SC(N[C@@H](c3ccc(F)cc3)c3nnn[nH]3)=NC2=O)o1 | 398.423 | 2.8437 | 109.06 | 5 | 28 | 2 | 7 | 0.636162 |
2i1r | 2.2 | 2,006 | VXR | A | 600 | ic50 | = | 9.7 | uM | -5.013228 | MOAD | ic50=9.7uM | P26663 | RNA-directed RNA polymerase (NS5B) (P68) | CCc1ccc(/C=C2\SC(N[C@@H](c3ccc(F)cc3)c3nnn[nH]3)=NC2=O)o1 | 398.423 | 2.8437 | 109.06 | 5 | 28 | 2 | 7 | 0.636162 |
2i2a | 2.1 | 2,007 | NAP | A | 273 | ki | = | 0.04 | mM | -4.39794 | MOAD | Ki=0.04mM | Q8Y8D7 | Probable inorganic polyphosphate/ATP-NAD kinase 1 | 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 |
2i2c | 1.85 | 2,007 | DTA | A | 273 | ki | = | 0.02 | mM | -4.69897 | MOAD | Ki=0.02mM | Q8Y8D7 | Probable inorganic polyphosphate/ATP-NAD kinase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 564.61 | -1.5496 | 238.62 | 7 | 38 | 6 | 18 | 0.109933 |
2i3h | 1.62 | 2,006 | ALA-TRP | C | 1-4 | ki | = | 0.04 | uM | -7.39794 | MOAD | Ki=0.04uM | Q96CA5 | Baculoviral IAP repeat-containing protein 7 | CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 471.558 | -1.2927 | 162.07 | 9 | 34 | 4 | 5 | 0.357023 |
2i3h | 1.62 | 2,006 | ALA-TRP | D | 1-4 | ki | = | 0.04 | uM | -7.39794 | MOAD | Ki=0.04uM | Q96CA5,Q96CA5 | Baculoviral IAP repeat-containing protein 7,Baculoviral IAP repeat-containing protein 7 | CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 471.558 | -1.2927 | 162.07 | 9 | 34 | 4 | 5 | 0.357023 |
2i3i | 2.3 | 2,006 | 618 | B | 501 | ki | = | 0.05 | uM | -7.30103 | MOAD | Ki=0.05uM | Q96CA5,Q96CA5 | Baculoviral IAP repeat-containing protein 7,Baculoviral IAP repeat-containing protein 7 | C[NH2+][C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O | 497.645 | 1.19432 | 112.94 | 6 | 35 | 3 | 6 | 0.519293 |
2i3i | 2.3 | 2,006 | 618 | A | 501 | ki | = | 0.05 | uM | -7.30103 | MOAD | Ki=0.05uM | Q96CA5 | Baculoviral IAP repeat-containing protein 7 | C[NH2+][C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O | 497.645 | 1.19432 | 112.94 | 6 | 35 | 3 | 6 | 0.519293 |
2i47 | 1.9 | 2,006 | KGY | D | 1002 | ic50 | = | 2.2 | nM | -8.657577 | MOAD | ic50=2.2nM | P78536 | ADAM 17 | CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 | 525.605 | 1.44374 | 156.11 | 8 | 35 | 2 | 9 | 0.29569 |
2i47 | 1.9 | 2,006 | KGY | C | 1001 | ic50 | = | 2.2 | nM | -8.657577 | MOAD | ic50=2.2nM | P78536,P78536 | ADAM 17,ADAM 17 | CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 | 525.605 | 1.44374 | 156.11 | 8 | 35 | 2 | 9 | 0.29569 |
2i4d | 1.5 | 2,007 | QFI | B | 300 | ki | = | 2.1 | pM | -11.677781 | MOAD | Ki=2.1pM | Q5RZ08,Q5RZ08 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCP(=O)([O-])[O-])cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1 | 670.674 | 1.0517 | 196.05 | 15 | 45 | 2 | 12 | 0.256145 |
2i4j | 2.1 | 2,007 | DRJ | A | 999 | kd | = | 270 | nM | -6.568636 | BindingDB | Ki=88nM,Kd=270nM,EC50=73.3nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1 | 451.587 | 5.1447 | 78.63 | 14 | 33 | 0 | 6 | 0.315677 |
2i4p | 2.1 | 2,007 | DRH | A | 999 | kd | = | 1,978 | nM | -5.703774 | BindingDB | Ki=971nM,Kd=1978nM,EC50=590nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1 | 451.587 | 5.1447 | 78.63 | 14 | 33 | 0 | 6 | 0.315677 |
2i4q | 2.3 | 2,006 | UA4 | B | 336 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 | 483.519 | 3.8259 | 116.59 | 7 | 35 | 2 | 7 | 0.490764 |
2i4q | 2.3 | 2,006 | UA4 | A | 336 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P00797 | Renin | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 | 483.519 | 3.8259 | 116.59 | 7 | 35 | 2 | 7 | 0.490764 |
2i4u | 1.5 | 2,007 | DJR | A | 300 | ki | = | 2.7 | pM | -11.568636 | MOAD | Ki=2.7pM | Q7SSI0,Q7SSI0 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1 | 562.685 | 2.8017 | 123.63 | 12 | 39 | 2 | 8 | 0.404928 |
2i4v | 1.5 | 2,007 | DJR | B | 300 | ki | = | 6.3 | pM | -11.200659 | MOAD | Ki=6.3pM | Q903J0,Q903J0 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1 | 562.685 | 2.8017 | 123.63 | 12 | 39 | 2 | 8 | 0.404928 |
2i4w | 1.55 | 2,007 | KGQ | B | 300 | ki | = | 2.6 | pM | -11.585027 | MOAD | Ki=2.6pM | O92139,O92139 | Protease,Protease | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 728.798 | 4.4041 | 168.39 | 19 | 49 | 2 | 12 | 0.196033 |
2i4x | 1.55 | 2,007 | KGQ | B | 300 | ki | = | 1.9 | pM | -11.721246 | MOAD | Ki=1.9pM | Q903J0,Q903J0 | Protease,Protease | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 728.798 | 4.4041 | 168.39 | 19 | 49 | 2 | 12 | 0.196033 |
2i4z | 2.25 | 2,007 | DRH | A | 999 | kd | = | 1,978 | nM | -5.703774 | BindingDB | Ki=971nM,Kd=1978nM,EC50=590nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1 | 451.587 | 5.1447 | 78.63 | 14 | 33 | 0 | 6 | 0.315677 |
2i5f | 1.35 | 2,007 | 5IP | A | 550 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | P08567 | Pleckstrin | O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-] | 569.971 | -9.5696 | 382.33 | 10 | 32 | 1 | 21 | 0.238117 |
2i6a | 2.2 | 2,007 | 5I5 | B | 500 | ic50 | = | 0.9 | nM | -9.045757 | MOAD | ic50=0.9nM | P55263 | Adenosine kinase | C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O | 376.154 | 0.2572 | 106.42 | 1 | 19 | 3 | 7 | 0.616835 |
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