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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6ngx | 1.773 | 2,019 | KMV | B | 803 | ki | = | 27 | nM | -7.568636 | MOAD | Ki=27.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | C[NH2+]CC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1 | 316.375 | 1.58032 | 55.52 | 4 | 23 | 2 | 2 | 0.841634 |
6ngy | 1.928 | 2,019 | KN4 | A | 803 | ki | = | 27 | nM | -7.568636 | MOAD | Ki=27.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@@H]3CCC[N@H+]3C)cc(F)c2F)c1 | 360.472 | 2.64532 | 43.35 | 6 | 26 | 2 | 2 | 0.831752 |
6ngy | 1.928 | 2,019 | KN4 | B | 803 | ki | = | 27 | nM | -7.568636 | MOAD | Ki=27.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@@H]3CCC[N@H+]3C)cc(F)c2F)c1 | 360.472 | 2.64532 | 43.35 | 6 | 26 | 2 | 2 | 0.831752 |
6ngz | 2.0 | 2,019 | KPJ | A | 803 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@H]3CCC[N@@H+]3C)cc(F)c2F)c1 | 360.472 | 2.64532 | 43.35 | 6 | 26 | 2 | 2 | 0.831752 |
6ngz | 2.0 | 2,019 | KPJ | B | 803 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@H]3CCC[N@@H+]3C)cc(F)c2F)c1 | 360.472 | 2.64532 | 43.35 | 6 | 26 | 2 | 2 | 0.831752 |
6nh0 | 1.898 | 2,019 | KND | A | 803 | ki | = | 62 | nM | -7.207608 | MOAD | Ki=62.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@H]3COCC[N@@H+]3C)cc(F)c2F)c1 | 376.471 | 1.88172 | 52.58 | 6 | 27 | 2 | 3 | 0.809532 |
6nh0 | 1.898 | 2,019 | KND | B | 803 | ki | = | 62 | nM | -7.207608 | MOAD | Ki=62.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@H]3COCC[N@@H+]3C)cc(F)c2F)c1 | 376.471 | 1.88172 | 52.58 | 6 | 27 | 2 | 3 | 0.809532 |
6nh8 | 1.8 | 2,019 | KMS | A | 503 | ki | = | 50,280 | nM | -4.298605 | BindingDB | Ki=50280nM | P29474,P29474 | Endothelial nitric oxide synthase splice variant eNOS13A,Endothelial nitric oxide synthase splice variant eNOS13A | Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)c(F)c(F)c2F)c1 | 352.424 | 2.25182 | 43.35 | 7 | 25 | 2 | 2 | 0.750926 |
6nh8 | 1.8 | 2,019 | KMS | B | 503 | ki | = | 50,280 | nM | -4.298605 | BindingDB | Ki=50280nM | P29474,P29474 | Endothelial nitric oxide synthase splice variant eNOS13A,Endothelial nitric oxide synthase splice variant eNOS13A | Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)c(F)c(F)c2F)c1 | 352.424 | 2.25182 | 43.35 | 7 | 25 | 2 | 2 | 0.750926 |
6nh8 | 1.8 | 2,019 | KMS | C | 503 | ki | = | 50,280 | nM | -4.298605 | BindingDB | Ki=50280nM | P29474,P29474 | Endothelial nitric oxide synthase splice variant eNOS13A,Endothelial nitric oxide synthase splice variant eNOS13A | Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)c(F)c(F)c2F)c1 | 352.424 | 2.25182 | 43.35 | 7 | 25 | 2 | 2 | 0.750926 |
6nh8 | 1.8 | 2,019 | KMS | D | 503 | ki | = | 50,280 | nM | -4.298605 | BindingDB | Ki=50280nM | P29474,P29474 | Endothelial nitric oxide synthase splice variant eNOS13A,Endothelial nitric oxide synthase splice variant eNOS13A | Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)c(F)c(F)c2F)c1 | 352.424 | 2.25182 | 43.35 | 7 | 25 | 2 | 2 | 0.750926 |
6nhb | 2.03 | 2,019 | KNS | A | 803 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)[N@@H+](C)C1 | 404.525 | 2.66032 | 52.58 | 8 | 29 | 2 | 3 | 0.711334 |
6nhb | 2.03 | 2,019 | KNS | B | 804 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)[N@@H+](C)C1 | 404.525 | 2.66032 | 52.58 | 8 | 29 | 2 | 3 | 0.711334 |
6nhc | 2.16 | 2,019 | KNV | A | 803 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@H]3CC[N@@H+]3C)cc(F)c2F)c1 | 346.445 | 2.25522 | 43.35 | 6 | 25 | 2 | 2 | 0.842581 |
6nhc | 2.16 | 2,019 | KNV | B | 804 | ki | = | 23 | nM | -7.638272 | MOAD | Ki=23.0nM | P29475,P29475 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@H]3CC[N@@H+]3C)cc(F)c2F)c1 | 346.445 | 2.25522 | 43.35 | 6 | 25 | 2 | 2 | 0.842581 |
6nhd | 2.1 | 2,019 | KNV | A | 803 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@H]3CC[N@@H+]3C)cc(F)c2F)c1 | 346.445 | 2.25522 | 43.35 | 6 | 25 | 2 | 2 | 0.842581 |
6nhd | 2.1 | 2,019 | KNV | B | 803 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCc2cc(CC[C@H]3CC[N@@H+]3C)cc(F)c2F)c1 | 346.445 | 2.25522 | 43.35 | 6 | 25 | 2 | 2 | 0.842581 |
6nhe | 1.999 | 2,019 | KNS | A | 803 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)[N@@H+](C)C1 | 404.525 | 2.66032 | 52.58 | 8 | 29 | 2 | 3 | 0.711334 |
6nhe | 1.999 | 2,019 | KNS | B | 803 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)[N@@H+](C)C1 | 404.525 | 2.66032 | 52.58 | 8 | 29 | 2 | 3 | 0.711334 |
6nhf | 1.83 | 2,019 | KNV | A | 503 | ki | = | 21,980 | nM | -4.657972 | BindingDB | Ki=21980nM | P29474,P29474 | Endothelial nitric oxide synthase splice variant eNOS13A,Endothelial nitric oxide synthase splice variant eNOS13A | Cc1cc(N)nc(CCc2cc(CC[C@H]3CC[N@@H+]3C)cc(F)c2F)c1 | 346.445 | 2.25522 | 43.35 | 6 | 25 | 2 | 2 | 0.842581 |
6nhf | 1.83 | 2,019 | KNV | B | 503 | ki | = | 21,980 | nM | -4.657972 | BindingDB | Ki=21980nM | P29474,P29474 | Endothelial nitric oxide synthase splice variant eNOS13A,Endothelial nitric oxide synthase splice variant eNOS13A | Cc1cc(N)nc(CCc2cc(CC[C@H]3CC[N@@H+]3C)cc(F)c2F)c1 | 346.445 | 2.25522 | 43.35 | 6 | 25 | 2 | 2 | 0.842581 |
6nhf | 1.83 | 2,019 | KNV | C | 503 | ki | = | 21,980 | nM | -4.657972 | BindingDB | Ki=21980nM | P29474,P29474 | Endothelial nitric oxide synthase splice variant eNOS13A,Endothelial nitric oxide synthase splice variant eNOS13A | Cc1cc(N)nc(CCc2cc(CC[C@H]3CC[N@@H+]3C)cc(F)c2F)c1 | 346.445 | 2.25522 | 43.35 | 6 | 25 | 2 | 2 | 0.842581 |
6nhf | 1.83 | 2,019 | KNV | D | 503 | ki | = | 21,980 | nM | -4.657972 | BindingDB | Ki=21980nM | P29474,P29474 | Endothelial nitric oxide synthase splice variant eNOS13A,Endothelial nitric oxide synthase splice variant eNOS13A | Cc1cc(N)nc(CCc2cc(CC[C@H]3CC[N@@H+]3C)cc(F)c2F)c1 | 346.445 | 2.25522 | 43.35 | 6 | 25 | 2 | 2 | 0.842581 |
6nj0 | 1.83 | 2,019 | KOY | A | 501 | ic50 | = | 8.1 | uM | -5.091515 | MOAD | ic50=8.1uM | P37353 | 2-succinylbenzoate--CoA ligase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)[O-])c2)[C@@H](O)[C@H]1O | 518.506 | 0.2857 | 185.74 | 9 | 38 | 3 | 12 | 0.258504 |
6nj7 | 2.6 | 2,019 | 7H6 | A | 501 | ki | = | 620 | nM | -6.207608 | BindingDB | IC50=13nM,Ki=620nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)[O-])CC[C@H]2C(C)C | 251.346 | 1.5059 | 60.36 | 2 | 18 | 1 | 3 | 0.756664 |
6nj7 | 2.6 | 2,019 | 7H6 | B | 501 | ki | = | 620 | nM | -6.207608 | BindingDB | IC50=13nM,Ki=620nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)[O-])CC[C@H]2C(C)C | 251.346 | 1.5059 | 60.36 | 2 | 18 | 1 | 3 | 0.756664 |
6nj7 | 2.6 | 2,019 | 7H6 | C | 501 | ki | = | 620 | nM | -6.207608 | BindingDB | IC50=13nM,Ki=620nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)[O-])CC[C@H]2C(C)C | 251.346 | 1.5059 | 60.36 | 2 | 18 | 1 | 3 | 0.756664 |
6nj7 | 2.6 | 2,019 | 7H6 | D | 501 | ki | = | 620 | nM | -6.207608 | BindingDB | IC50=13nM,Ki=620nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)[O-])CC[C@H]2C(C)C | 251.346 | 1.5059 | 60.36 | 2 | 18 | 1 | 3 | 0.756664 |
6njj | 2.3 | 2,019 | KR7 | A | 703 | ic50 | = | 127 | nM | -6.896196 | BindingDB | IC50=127nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C([O-])Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1 | 404.795 | 4.304 | 53.02 | 5 | 28 | 0 | 3 | 0.636625 |
6njj | 2.3 | 2,019 | KR7 | B | 703 | ic50 | = | 127 | nM | -6.896196 | BindingDB | IC50=127nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C([O-])Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1 | 404.795 | 4.304 | 53.02 | 5 | 28 | 0 | 3 | 0.636625 |
6njj | 2.3 | 2,019 | KR7 | C | 703 | ic50 | = | 127 | nM | -6.896196 | BindingDB | IC50=127nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C([O-])Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1 | 404.795 | 4.304 | 53.02 | 5 | 28 | 0 | 3 | 0.636625 |
6njj | 2.3 | 2,019 | KR7 | D | 703 | ic50 | = | 127 | nM | -6.896196 | BindingDB | IC50=127nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C([O-])Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1 | 404.795 | 4.304 | 53.02 | 5 | 28 | 0 | 3 | 0.636625 |
6njs | 2.7 | 2,019 | KQV | A | 701 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P40763 | Signal transducer and activator of transcription 3 | CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)([O-])[O-])ccc3[nH]2)C1 | 833.786 | 1.4972 | 249.99 | 13 | 59 | 5 | 9 | 0.122344 |
6nli | 1.9 | 2,019 | KTM | A | 203 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79 | Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nli | 1.9 | 2,019 | KTM | B | 202 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nli | 1.9 | 2,019 | KTM | C | 202 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nli | 1.9 | 2,019 | KTM | D | 203 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79 | Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nli | 1.9 | 2,019 | KTM | E | 202 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nli | 1.9 | 2,019 | KTM | G | 201 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79 | Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nli | 1.9 | 2,019 | KTM | H | 201 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nli | 1.9 | 2,019 | KTM | I | 201 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nli | 1.9 | 2,019 | KTM | J | 202 | kd | = | 11 | uM | -4.958607 | MOAD | Kd=11.0uM | Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nlj | 1.65 | 2,019 | KTV | D | 201 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3cccc(O)c3)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nlj | 1.65 | 2,019 | KTV | E | 201 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3cccc(O)c3)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nlj | 1.65 | 2,019 | KTV | K | 201 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | O=C1NC(=O)c2c(NCc3cccc(O)c3)cccc21 | 268.272 | 1.8879 | 78.43 | 3 | 20 | 3 | 4 | 0.742701 |
6nlm | 1.9 | 2,019 | KT1 | A | 202 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79 | Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | B | 202 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | C | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | D | 202 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79 | Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | E | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | F | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | G | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79 | Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | H | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | I | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | J | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | K | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79,Q9HY79,Q9HY79 | Ferroxidase,Ferroxidase,Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nlm | 1.9 | 2,019 | KT1 | L | 201 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | Q9HY79 | Ferroxidase | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | 326.352 | 2.3291 | 87.66 | 6 | 24 | 3 | 5 | 0.560037 |
6nm8 | 2.792 | 2,019 | KSD | A | 201 | ic50 | = | 53 | nM | -7.275724 | BindingDB | IC50=53nM | Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1C[NH2+][C@H](C)C(=O)[O-] | 435.52 | 2.46002 | 84.43 | 10 | 32 | 1 | 5 | 0.528903 |
6nmb | 2.3 | 2,019 | AMH | A | 302 | ki | = | 2.01 | mM | -2.696804 | MOAD | Ki=2.01mM | P00749 | Urokinase-type plasminogen activator | [NH3+]C[C@H]1CC[C@@H](C(=O)[O-])CC1 | 157.213 | -1.2154 | 67.77 | 2 | 11 | 1 | 2 | 0.5459 |
6nmb | 2.3 | 2,019 | AMH | B | 302 | ki | = | 2.01 | mM | -2.696804 | MOAD | Ki=2.01mM | P00749 | Urokinase-type plasminogen activator | [NH3+]C[C@H]1CC[C@@H](C(=O)[O-])CC1 | 157.213 | -1.2154 | 67.77 | 2 | 11 | 1 | 2 | 0.5459 |
6nmb | 2.3 | 2,019 | AMH | C | 302 | ki | = | 2.01 | mM | -2.696804 | MOAD | Ki=2.01mM | P00749 | Urokinase-type plasminogen activator | [NH3+]C[C@H]1CC[C@@H](C(=O)[O-])CC1 | 157.213 | -1.2154 | 67.77 | 2 | 11 | 1 | 2 | 0.5459 |
6nmb | 2.3 | 2,019 | AMH | D | 302 | ki | = | 2.01 | mM | -2.696804 | MOAD | Ki=2.01mM | P00749 | Urokinase-type plasminogen activator | [NH3+]C[C@H]1CC[C@@H](C(=O)[O-])CC1 | 157.213 | -1.2154 | 67.77 | 2 | 11 | 1 | 2 | 0.5459 |
6nmq | 1.58 | 2,019 | KU1 | A | 402 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1n[nH]c2ccccc2c1=O | 246.202 | -1.5972 | 114.98 | 3 | 18 | 2 | 5 | 0.67657 |
6nna | 2.26 | 2,019 | KUA | A | 2202 | ic50 | = | 101 | nM | -6.995679 | BindingDB | IC50=101nM | P49327 | Fatty acid synthase,Fatty acid synthase | O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 | 391.427 | 2.3041 | 86.88 | 3 | 29 | 1 | 5 | 0.74038 |
6nna | 2.26 | 2,019 | KUA | B | 2202 | ic50 | = | 101 | nM | -6.995679 | BindingDB | IC50=101nM | P49327 | Fatty acid synthase,Fatty acid synthase | O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 | 391.427 | 2.3041 | 86.88 | 3 | 29 | 1 | 5 | 0.74038 |
6nne | 1.595 | 2,019 | KUP | A | 203 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | A5U6B6 | Dihydrofolate reductase | COc1ccc(Cc2cnc(N)nc2N)cc1OC | 260.297 | 1.249 | 96.28 | 4 | 19 | 2 | 6 | 0.858391 |
6nne | 1.595 | 2,019 | KUP | B | 203 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | A5U6B6,A5U6B6 | Dihydrofolate reductase,Dihydrofolate reductase | COc1ccc(Cc2cnc(N)nc2N)cc1OC | 260.297 | 1.249 | 96.28 | 4 | 19 | 2 | 6 | 0.858391 |
6no8 | 2.377 | 2,019 | KUY | A | 401 | ki | = | 0.027 | nM | -10.568636 | BindingDB | Ki=0.027nM | P11309 | Serine/threonine-protein kinase pim-1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H]([NH3+])CC1 | 448.523 | 2.2571 | 116.71 | 4 | 31 | 3 | 7 | 0.566094 |
6no9 | 1.712 | 2,019 | KUV | A | 504 | ki | = | 0.03 | nM | -10.522879 | MOAD | Ki=0.03nM | P11309 | Serine/threonine-protein kinase pim-1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H]([NH3+])[C@H](F)CC1 | 466.513 | 2.2051 | 116.71 | 4 | 32 | 3 | 7 | 0.545168 |
6nor | 2.402 | 2,019 | NAD | A | 401 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | Q70KD1,Q70KD1 | Putative NAD dependent dehydrogenase,Putative NAD dependent dehydrogenase | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6nor | 2.402 | 2,019 | NAD | B | 401 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | Q70KD1,Q70KD1 | Putative NAD dependent dehydrogenase,Putative NAD dependent dehydrogenase | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6nor | 2.402 | 2,019 | NAD | C | 401 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | Q70KD1 | Putative NAD dependent dehydrogenase | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6nor | 2.402 | 2,019 | NAD | D | 401 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | Q70KD1,Q70KD1 | Putative NAD dependent dehydrogenase,Putative NAD dependent dehydrogenase | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6nor | 2.402 | 2,019 | NAD | E | 401 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | Q70KD1 | Putative NAD dependent dehydrogenase | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6nor | 2.402 | 2,019 | NAD | F | 401 | kd | = | 7.1 | uM | -5.148742 | MOAD | Kd=7.1uM | Q70KD1,Q70KD1 | Putative NAD dependent dehydrogenase,Putative NAD dependent dehydrogenase | 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](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6nos | 2.701 | 2,019 | KWA | A | 400 | kd | = | 1,900,000 | nM | -2.721246 | BindingDB | Kd=1900000nM | Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | C[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 | 257.14 | 2.9466 | 29.75 | 3 | 16 | 1 | 1 | 0.899582 |
6np2 | 1.2 | 2,019 | SIS | A | 301 | kd | = | 0.16 | uM | -6.79588 | MOAD | Kd=0.16uM | Q47030 | Aminoglycoside N(3)-acetyltransferase | C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O | 452.573 | -7.7449 | 224.78 | 6 | 31 | 8 | 7 | 0.193907 |
6np3 | 1.15 | 2,019 | LLL | A | 301 | kd | = | 0.34 | uM | -6.468521 | MOAD | Kd=0.34uM | Q47030 | Aminoglycoside N(3)-acetyltransferase | C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O | 454.589 | -7.8701 | 224.78 | 6 | 31 | 8 | 7 | 0.193095 |
6np4 | 1.151 | 2,019 | TOY | A | 301 | kd | = | 36 | uM | -4.443697 | MOAD | Kd=36.0uM | Q47030 | Aminoglycoside N(3)-acetyltransferase | [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])C[C@@H]1O | 472.56 | -9.8798 | 276.27 | 6 | 32 | 10 | 9 | 0.175272 |
6np5 | 1.353 | 2,019 | 9CS | A | 301 | kd | = | 27 | uM | -4.568636 | MOAD | Kd=27.0uM | Q47030 | Aminoglycoside N(3)-acetyltransferase | [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O | 488.559 | -10.909 | 296.5 | 6 | 33 | 11 | 10 | 0.167564 |
6npe | 2.15 | 2,019 | KWD | A | 604 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P00519 | Tyrosine-protein kinase ABL1 | N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | 312.181 | 3.96908 | 65.78 | 3 | 19 | 1 | 4 | 0.932289 |
6npe | 2.15 | 2,019 | KWD | B | 604 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P00519,P00519 | Tyrosine-protein kinase ABL1,Tyrosine-protein kinase ABL1 | N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | 312.181 | 3.96908 | 65.78 | 3 | 19 | 1 | 4 | 0.932289 |
6npm | 1.603 | 2,019 | KVD | B | 701 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P03211 | Epstein-Barr nuclear antigen 1 | O=C([O-])c1cncc(C#Cc2ccccc2)c1 | 222.223 | 0.8449 | 53.02 | 1 | 17 | 0 | 3 | 0.671857 |
6npp | 1.35 | 2,019 | KWG | B | 701 | ki | = | 0.89 | uM | -6.05061 | MOAD | Ki=0.89uM | P03211 | EBNA1 | O=C([O-])c1cccc(C#Cc2ccccc2)c1-n1cccc1 | 286.31 | 2.2406 | 45.06 | 2 | 22 | 0 | 3 | 0.67819 |
6npt | 2.19 | 2,019 | KWY | A | 801 | ic50 | = | 68.3 | pM | -10.165579 | MOAD | ic50=68.3pM | P04629 | High affinity nerve growth factor receptor | CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1 | 395.506 | 6.0891 | 46.92 | 4 | 30 | 1 | 3 | 0.454468 |
6npu | 2.33 | 2,019 | KWV | A | 602 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P00519 | Tyrosine-protein kinase ABL1 | CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1 | 272.135 | 2.6531 | 44.7 | 1 | 17 | 1 | 3 | 0.853726 |
6npu | 2.33 | 2,019 | KWV | B | 605 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P00519,P00519 | Tyrosine-protein kinase ABL1,Tyrosine-protein kinase ABL1 | CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1 | 272.135 | 2.6531 | 44.7 | 1 | 17 | 1 | 3 | 0.853726 |
6npv | 1.86 | 2,019 | KWP | A | 603 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P00519 | Tyrosine-protein kinase ABL1 | O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CCO)c1ccncc1 | 379.247 | 2.9505 | 77.82 | 4 | 25 | 2 | 5 | 0.856485 |
6npv | 1.86 | 2,019 | KWP | B | 607 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P00519,P00519 | Tyrosine-protein kinase ABL1,Tyrosine-protein kinase ABL1 | O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CCO)c1ccncc1 | 379.247 | 2.9505 | 77.82 | 4 | 25 | 2 | 5 | 0.856485 |
6nrf | 2.0 | 2,019 | KYV | A | 1103 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2c(O)c(Cc3ccc(C(=O)N4CCN(c5nc6ccccc6[nH]5)CC4)cc3)oc12 | 495.539 | 3.6668 | 128.69 | 5 | 37 | 3 | 6 | 0.341306 |
6nrg | 1.7 | 2,019 | KYY | A | 1101 | ic50 | = | 56 | nM | -7.251812 | MOAD | ic50=56.0nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2c(O)c(Cc3ccc(-c4nnn[nH]4)c(F)c3)oc12 | 353.313 | 2.1473 | 130.92 | 4 | 26 | 3 | 6 | 0.515062 |
6nrh | 1.5 | 2,019 | KYP | A | 1101 | ic50 | = | 55 | nM | -7.259637 | MOAD | ic50=55.0nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2c(O)c(Cc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc3)oc12 | 457.49 | 2.5805 | 125.79 | 5 | 34 | 2 | 7 | 0.47169 |
6nri | 2.2 | 2,019 | KYM | A | 1101 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C4CC4)C3)cc1)C2=O | 455.474 | 2.5266 | 120.41 | 4 | 34 | 1 | 7 | 0.603812 |
6nrj | 1.65 | 2,019 | KYJ | A | 1101 | ic50 | = | 36 | nM | -7.443697 | MOAD | ic50=36.0nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4ccccc4[nH]3)cc1)C2=O | 452.47 | 3.2505 | 127.17 | 6 | 34 | 3 | 5 | 0.387145 |
6nsl | 2.15 | 2,020 | KZJ | A | 901 | ic50 | = | 90 | nM | -7.045757 | MOAD | ic50=90.0nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | CNc1cc(Nc2cccn(-c3ccc(C#N)cc3)c2=O)nn2c(C(=O)NC3CC3)cnc12 | 440.467 | 2.42938 | 129.14 | 6 | 33 | 3 | 9 | 0.419867 |
6nsl | 2.15 | 2,020 | KZJ | B | 901 | ic50 | = | 90 | nM | -7.045757 | MOAD | ic50=90.0nM | P29597,P29597 | Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2 | CNc1cc(Nc2cccn(-c3ccc(C#N)cc3)c2=O)nn2c(C(=O)NC3CC3)cnc12 | 440.467 | 2.42938 | 129.14 | 6 | 33 | 3 | 9 | 0.419867 |
6nsp | 2.31 | 2,019 | L0P | A | 801 | ic50 | = | 44.1 | pM | -10.355561 | MOAD | ic50=44.1pM | P04629 | High affinity nerve growth factor receptor | Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccccc43)c(-c3ccccc3)nc12 | 428.517 | 4.38712 | 66.71 | 4 | 31 | 1 | 5 | 0.523651 |
6nsq | 3.05 | 2,019 | KZP | A | 801 | ic50 | = | 420 | nM | -6.376751 | BindingDB | IC50=420nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c2c(N)ncnc21 | 453.937 | 5.08182 | 94.54 | 3 | 33 | 2 | 7 | 0.369697 |
6nsq | 3.05 | 2,019 | KZP | B | 801 | ic50 | = | 420 | nM | -6.376751 | BindingDB | IC50=420nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c2c(N)ncnc21 | 453.937 | 5.08182 | 94.54 | 3 | 33 | 2 | 7 | 0.369697 |
6nss | 1.97 | 2,019 | L0M | A | 801 | ic50 | = | 1.4 | nM | -8.853872 | MOAD | ic50=1.4nM | P04629 | High affinity nerve growth factor receptor | Cc1nccn2c(NC(=O)CN3c4ccccc4Oc4ccccc43)c(-c3ccccc3)nc12 | 447.498 | 5.58722 | 71.76 | 4 | 34 | 1 | 6 | 0.389011 |
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