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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3n0t | 2.45 | 2,010 | OPY | C | 1001 | ic50 | = | 130 | nM | -6.886057 | BindingDB | IC50=130nM | Q9UHL4 | Dipeptidyl peptidase 2 | [NH3+]CC[C@H]([NH3+])C(=O)N1CCCCC1 | 187.287 | -1.7586 | 75.59 | 3 | 13 | 2 | 1 | 0.539492 |
3n0t | 2.45 | 2,010 | OPY | D | 1001 | ic50 | = | 130 | nM | -6.886057 | BindingDB | IC50=130nM | Q9UHL4 | Dipeptidyl peptidase 2 | [NH3+]CC[C@H]([NH3+])C(=O)N1CCCCC1 | 187.287 | -1.7586 | 75.59 | 3 | 13 | 2 | 1 | 0.539492 |
3n1v | 2.18 | 2,010 | 3N1 | F | 1 | ic50 | > | 500 | uM | -3.30103 | MOAD | ic50>500.0uM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | Cc1c(CC(=O)[O-])sc2ccc(Cl)cc12 | 239.703 | 2.15552 | 40.13 | 2 | 15 | 0 | 3 | 0.805846 |
3n1v | 2.18 | 2,010 | 3N1 | F | 354 | ic50 | > | 500 | uM | -3.30103 | MOAD | ic50>500.0uM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | Cc1c(CC(=O)[O-])sc2ccc(Cl)cc12 | 239.703 | 2.15552 | 40.13 | 2 | 15 | 0 | 3 | 0.805846 |
3n1w | 2.56 | 2,010 | 3N2 | F | 1 | ic50 | >= | 500,000,000 | nM | -0.30103 | BindingDB | IC50=>500000000nM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])Cc1csc2ccc(Cl)cc12 | 225.676 | 1.8471 | 40.13 | 2 | 14 | 0 | 3 | 0.78273 |
3n2p | 1.648 | 2,011 | AYX | A | 263 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 | 336.329 | 1.8862 | 144.43 | 4 | 23 | 3 | 5 | 0.576402 |
3n2r | 1.9 | 2,010 | XJH | A | 800 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Nc1cccc(C[C@@H]2C[NH2+]C[C@@H]2Oc2cccc(Oc3ccccc3)c2)n1 | 362.453 | 2.6394 | 73.98 | 6 | 27 | 2 | 4 | 0.70695 |
3n2r | 1.9 | 2,010 | XJH | B | 800 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Nc1cccc(C[C@@H]2C[NH2+]C[C@@H]2Oc2cccc(Oc3ccccc3)c2)n1 | 362.453 | 2.6394 | 73.98 | 6 | 27 | 2 | 4 | 0.70695 |
3n2u | 1.81 | 2,010 | D3X | A | 0 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P39900 | Macrophage metalloelastase | COc1ccc(S(=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO)cc1 | 466.465 | -2.9922 | 195.32 | 10 | 31 | 6 | 11 | 0.151932 |
3n2v | 1.55 | 2,010 | JT5 | A | 0 | ki | = | 31 | nM | -7.508638 | BindingDB | Ki=31nM | P39900 | Macrophage metalloelastase | O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO | 350.396 | 0.842 | 106.94 | 7 | 24 | 3 | 5 | 0.506707 |
3n3g | 1.6 | 2,010 | 93N | A | 221 | ic50 | = | 58 | nM | -7.236572 | BindingDB | EC50=138nM,IC50=58nM | P25774 | Cathepsin S | C[NH+]1CCN(CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1 | 405.444 | 2.23828 | 53.59 | 6 | 29 | 1 | 4 | 0.749389 |
3n3j | 1.5 | 2,011 | WWV | A | 263 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | P00918 | Carbonic anhydrase 2 | CC(C)c1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 333.413 | 3.1014 | 101.29 | 4 | 23 | 3 | 3 | 0.800942 |
3n3l | 2.74 | 2,010 | MS0 | F | 1 | ic50 | >= | 500,000,000 | nM | -0.30103 | BindingDB | IC50=>500000000nM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | COc1ccc2c(CC(=O)[O-])coc2c1 | 205.189 | 0.7338 | 62.5 | 3 | 15 | 0 | 4 | 0.740716 |
3n3l | 2.74 | 2,010 | MS0 | F | 2 | ic50 | >= | 500,000,000 | nM | -0.30103 | BindingDB | IC50=>500000000nM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | COc1ccc2c(CC(=O)[O-])coc2c1 | 205.189 | 0.7338 | 62.5 | 3 | 15 | 0 | 4 | 0.740716 |
3n45 | 1.88 | 2,010 | ZOL | F | 354 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
3n45 | 1.88 | 2,010 | 3N3 | F | 1 | ic50 | >= | 500,000,000 | nM | -0.30103 | BindingDB | IC50=>500000000nM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 | 296.302 | 1.5044 | 69.67 | 3 | 22 | 0 | 4 | 0.860474 |
3n46 | 2.35 | 2,010 | ZOL | F | 354 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
3n46 | 2.35 | 2,010 | 3N5 | F | 1 | ic50 | = | 50,000 | nM | -4.30103 | BindingDB | IC50=5.0e+4nM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 | 296.302 | 1.5044 | 69.67 | 3 | 22 | 0 | 4 | 0.860474 |
3n49 | 2.5 | 2,010 | 3N4 | F | 1 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])Cc1csc2ccc3ccccc3c12 | 241.291 | 2.3469 | 40.13 | 2 | 17 | 0 | 3 | 0.690598 |
3n4b | 1.6 | 2,011 | WWZ | A | 263 | ki | = | 96 | nM | -7.017729 | MOAD | Ki=96.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 | 309.322 | 2.1171 | 101.29 | 3 | 21 | 3 | 3 | 0.808984 |
3n4l | 2.7 | 2,010 | 842 | A | 407 | ic50 | = | 59 | nM | -7.229148 | BindingDB | IC50=59nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1 | 483.583 | 2.9816 | 83.76 | 9 | 35 | 3 | 4 | 0.437649 |
3n4l | 2.7 | 2,010 | 842 | B | 407 | ic50 | = | 59 | nM | -7.229148 | BindingDB | IC50=59nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1 | 483.583 | 2.9816 | 83.76 | 9 | 35 | 3 | 4 | 0.437649 |
3n4l | 2.7 | 2,010 | 842 | C | 407 | ic50 | = | 59 | nM | -7.229148 | BindingDB | IC50=59nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1 | 483.583 | 2.9816 | 83.76 | 9 | 35 | 3 | 4 | 0.437649 |
3n51 | 2.1 | 2,010 | BK3 | A | 701 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15.0nM | Q9BJF5 | Calmodulin-domain protein kinase 1 | Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CC[NH2+]CC1 | 373.484 | 2.1259 | 86.23 | 4 | 28 | 2 | 5 | 0.573716 |
3n5h | 2.2 | 2,010 | GO0 | F | 1 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)ccc(Cl)c12 | 286.07 | 0.1306 | 96.05 | 3 | 18 | 1 | 4 | 0.866963 |
3n5h | 2.2 | 2,010 | GO0 | F | 2 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)ccc(Cl)c12 | 286.07 | 0.1306 | 96.05 | 3 | 18 | 1 | 4 | 0.866963 |
3n5j | 2.35 | 2,010 | GO1 | F | 2 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)cc(Cl)cc12 | 286.07 | 0.1306 | 96.05 | 3 | 18 | 1 | 4 | 0.866963 |
3n5j | 2.35 | 2,010 | GO1 | F | 1 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)cc(Cl)cc12 | 286.07 | 0.1306 | 96.05 | 3 | 18 | 1 | 4 | 0.866963 |
3n5p | 2.39 | 2,011 | XFM | A | 800 | ki | = | 20,000 | nM | -4.69897 | MOAD | Ki=20000.0nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5p | 2.39 | 2,011 | XFM | B | 800 | ki | = | 20,000 | nM | -4.69897 | MOAD | Ki=20000.0nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5q | 2.9 | 2,011 | XFN | A | 800 | ki | = | 4,950 | nM | -5.305395 | BindingDB | Ki=4950nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n5q | 2.9 | 2,011 | XFN | B | 800 | ki | = | 4,950 | nM | -5.305395 | BindingDB | Ki=4950nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n5r | 2.57 | 2,011 | XFH | B | 800 | ki | = | 4,200 | nM | -5.376751 | BindingDB | Ki=4200nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1 | 346.478 | 3.82824 | 77.82 | 6 | 26 | 2 | 4 | 0.710927 |
3n5r | 2.57 | 2,011 | XFH | A | 800 | ki | = | 4,200 | nM | -5.376751 | BindingDB | Ki=4200nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1 | 346.478 | 3.82824 | 77.82 | 6 | 26 | 2 | 4 | 0.710927 |
3n5s | 2.18 | 2,011 | XFK | B | 800 | ki | = | 16,100 | nM | -4.793174 | MOAD | Ki=16100.0nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5s | 2.18 | 2,011 | XFK | A | 800 | ki | = | 16,100 | nM | -4.793174 | MOAD | Ki=16100.0nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5t | 2.52 | 2,011 | XFJ | A | 800 | ki | = | 2,680 | nM | -5.571865 | BindingDB | Ki=2680nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5t | 2.52 | 2,011 | XFJ | B | 800 | ki | = | 2,680 | nM | -5.571865 | BindingDB | Ki=2680nM | P29473,P29473 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5v | 2.3 | 2,011 | XFH | B | 800 | ki | = | 38 | nM | -7.420216 | BindingDB | Ki=38nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1 | 346.478 | 3.82824 | 77.82 | 6 | 26 | 2 | 4 | 0.710927 |
3n5v | 2.3 | 2,011 | XFH | A | 800 | ki | = | 38 | nM | -7.420216 | BindingDB | Ki=38nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1 | 346.478 | 3.82824 | 77.82 | 6 | 26 | 2 | 4 | 0.710927 |
3n5w | 1.73 | 2,011 | XFJ | A | 800 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5w | 1.73 | 2,011 | XFJ | A | 805 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5w | 1.73 | 2,011 | XFJ | B | 805 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5w | 1.73 | 2,011 | XFJ | B | 800 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5x | 1.8 | 2,011 | XFK | B | 805 | ki | = | 103 | nM | -6.987163 | MOAD | Ki=103.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5x | 1.8 | 2,011 | XFK | A | 800 | ki | = | 103 | nM | -6.987163 | MOAD | Ki=103.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5x | 1.8 | 2,011 | XFK | A | 805 | ki | = | 103 | nM | -6.987163 | MOAD | Ki=103.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5x | 1.8 | 2,011 | XFK | B | 800 | ki | = | 103 | nM | -6.987163 | MOAD | Ki=103.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5y | 2.05 | 2,011 | XFL | A | 800 | ki | = | 99 | nM | -7.004365 | MOAD | Ki=99.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5y | 2.05 | 2,011 | XFL | B | 800 | ki | = | 99 | nM | -7.004365 | MOAD | Ki=99.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5z | 2.18 | 2,011 | XFM | A | 800 | ki | = | 195 | nM | -6.709965 | MOAD | Ki=195.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n5z | 2.18 | 2,011 | XFM | B | 800 | ki | = | 195 | nM | -6.709965 | MOAD | Ki=195.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n60 | 1.98 | 2,011 | XFN | B | 800 | ki | = | 85 | nM | -7.070581 | MOAD | Ki=85.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n60 | 1.98 | 2,011 | XFN | A | 800 | ki | = | 85 | nM | -7.070581 | MOAD | Ki=85.0nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n61 | 1.95 | 2,011 | XFJ | A | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n61 | 1.95 | 2,011 | XFJ | B | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n62 | 1.95 | 2,011 | XFJ | B | 719 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n62 | 1.95 | 2,011 | XFJ | B | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n62 | 1.95 | 2,011 | XFJ | A | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n62 | 1.95 | 2,011 | XFJ | B | 805 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n63 | 2.0 | 2,011 | XFN | A | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n63 | 2.0 | 2,011 | XFN | B | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n64 | 1.95 | 2,011 | XFN | A | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n64 | 1.95 | 2,011 | XFN | B | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n65 | 1.8 | 2,011 | XFJ | A | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n65 | 1.8 | 2,011 | XFJ | B | 805 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n65 | 1.8 | 2,011 | XFJ | B | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n65 | 1.8 | 2,011 | XFJ | B | 719 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n66 | 1.78 | 2,011 | XFN | A | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n66 | 1.78 | 2,011 | XFN | B | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n67 | 2.09 | 2,011 | XFN | B | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n67 | 2.09 | 2,011 | XFN | A | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n68 | 2.53 | 2,011 | XFH | A | 800 | ki | = | 38 | nM | -7.420216 | BindingDB | Ki=38nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1 | 346.478 | 3.82824 | 77.82 | 6 | 26 | 2 | 4 | 0.710927 |
3n68 | 2.53 | 2,011 | XFH | B | 800 | ki | = | 38 | nM | -7.420216 | BindingDB | Ki=38nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)c1 | 346.478 | 3.82824 | 77.82 | 6 | 26 | 2 | 4 | 0.710927 |
3n69 | 2.65 | 2,011 | XFJ | A | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n69 | 2.65 | 2,011 | XFJ | B | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6a | 2.49 | 2,011 | XFK | A | 800 | ki | = | 103 | nM | -6.987163 | BindingDB | Ki=103nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6a | 2.49 | 2,011 | XFK | B | 800 | ki | = | 103 | nM | -6.987163 | BindingDB | Ki=103nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6b | 3.1 | 2,011 | XFJ | A | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6b | 3.1 | 2,011 | XFJ | B | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6c | 3.06 | 2,011 | XFM | A | 800 | ki | = | 195 | nM | -6.709965 | BindingDB | Ki=195nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6c | 3.06 | 2,011 | XFM | B | 800 | ki | = | 195 | nM | -6.709965 | BindingDB | Ki=195nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6d | 3.05 | 2,011 | XFN | A | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n6d | 3.05 | 2,011 | XFN | B | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n6e | 2.2 | 2,011 | XFN | A | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n6e | 2.2 | 2,011 | XFN | B | 800 | ki | = | 85 | nM | -7.070581 | BindingDB | Ki=85nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 361.493 | 3.41044 | 103.84 | 6 | 27 | 3 | 5 | 0.583729 |
3n6f | 2.18 | 2,011 | XFJ | A | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | 'Nitric oxide synthase,'Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6f | 2.18 | 2,011 | XFJ | B | 800 | ki | = | 25 | nM | -7.60206 | BindingDB | Ki=25nM | P29476,P29476 | 'Nitric oxide synthase,'Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6g | 2.21 | 2,011 | XFK | B | 800 | ki | = | 103 | nM | -6.987163 | BindingDB | Ki=103nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6g | 2.21 | 2,011 | XFK | A | 800 | ki | = | 103 | nM | -6.987163 | BindingDB | Ki=103nM | P29476,P29476 | Nitric oxide synthase,Nitric oxide synthase | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
3n6k | 2.25 | 2,010 | BFH | F | 1 | kd | = | 180 | nM | -6.744727 | MOAD | Kd=180.0nM | P14324 | FARNESYL PYROPHOSPHATE SYNTHASE | O=C([O-])Cn1c(C(=O)[O-])cc2ccc3ccccc3c21 | 267.24 | -0.0921 | 85.19 | 3 | 20 | 0 | 5 | 0.663298 |
3n75 | 2.0 | 2,011 | G4P | A | 716 | kd | = | 12.8 | nM | -7.89279 | MOAD | Kd=12.8nM | P0A9H3,P0A9H3 | Lysine decarboxylase, inducible,Lysine decarboxylase, inducible | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 597.112 | -6.0107 | 362.61 | 10 | 36 | 3 | 21 | 0.214438 |
3n75 | 2.0 | 2,011 | G4P | B | 716 | kd | = | 12.8 | nM | -7.89279 | MOAD | Kd=12.8nM | P0A9H3,P0A9H3 | Lysine decarboxylase, inducible,Lysine decarboxylase, inducible | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 597.112 | -6.0107 | 362.61 | 10 | 36 | 3 | 21 | 0.214438 |
3n75 | 2.0 | 2,011 | G4P | C | 716 | kd | = | 12.8 | nM | -7.89279 | MOAD | Kd=12.8nM | P0A9H3,P0A9H3 | Lysine decarboxylase, inducible,Lysine decarboxylase, inducible | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 597.112 | -6.0107 | 362.61 | 10 | 36 | 3 | 21 | 0.214438 |
3n75 | 2.0 | 2,011 | G4P | D | 716 | kd | = | 12.8 | nM | -7.89279 | MOAD | Kd=12.8nM | P0A9H3,P0A9H3 | Lysine decarboxylase, inducible,Lysine decarboxylase, inducible | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 597.112 | -6.0107 | 362.61 | 10 | 36 | 3 | 21 | 0.214438 |
3n75 | 2.0 | 2,011 | G4P | E | 716 | kd | = | 12.8 | nM | -7.89279 | MOAD | Kd=12.8nM | P0A9H3,P0A9H3 | Lysine decarboxylase, inducible,Lysine decarboxylase, inducible | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 597.112 | -6.0107 | 362.61 | 10 | 36 | 3 | 21 | 0.214438 |
3n76 | 1.9 | 2,011 | CA2 | A | 147 | ki | = | 0.14 | uM | -6.853872 | MOAD | Ki=0.14uM | P9WPX7 | 3-dehydroquinate dehydratase | O=C([O-])[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1 | 309.338 | -0.5416 | 110.05 | 6 | 22 | 3 | 6 | 0.608746 |
3n7a | 2.0 | 2,011 | FA1 | S | 147 | ki | = | 200 | uM | -3.69897 | MOAD | Ki=200.0uM | P9WPX7,P9WPX7 | 3-dehydroquinate dehydratase,3-dehydroquinate dehydratase | O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1 | 173.144 | -2.8509 | 100.82 | 1 | 12 | 3 | 5 | 0.370389 |
3n7a | 2.0 | 2,011 | FA1 | T | 148 | ki | = | 200 | uM | -3.69897 | MOAD | Ki=200.0uM | P9WPX7,P9WPX7 | 3-dehydroquinate dehydratase,3-dehydroquinate dehydratase | O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1 | 173.144 | -2.8509 | 100.82 | 1 | 12 | 3 | 5 | 0.370389 |
3n7a | 2.0 | 2,011 | FA1 | W | 147 | ki | = | 200 | uM | -3.69897 | MOAD | Ki=200.0uM | P9WPX7,P9WPX7,P9WPX7 | 3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase | O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1 | 173.144 | -2.8509 | 100.82 | 1 | 12 | 3 | 5 | 0.370389 |
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