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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6f05 | 2.2 | 2,018 | GTS | J | 301 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | O80852,O80852 | Glutathione S-transferase F9,Glutathione S-transferase F9 | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
6f06 | 2.02 | 2,018 | C7T | A | 301 | ic50 | = | 5.2 | nM | -8.283997 | BindingDB | IC50=5.2nM | P07711 | Cathepsin L1 | N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccc(C4C[NH2+]C4)cc3C(=O)N2)CC1 | 507.998 | 1.84148 | 117.06 | 3 | 36 | 3 | 5 | 0.548007 |
6f06 | 2.02 | 2,018 | C7T | B | 301 | ic50 | = | 5.2 | nM | -8.283997 | BindingDB | IC50=5.2nM | P07711 | Cathepsin L1 | N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccc(C4C[NH2+]C4)cc3C(=O)N2)CC1 | 507.998 | 1.84148 | 117.06 | 3 | 36 | 3 | 5 | 0.548007 |
6f1j | 1.25 | 2,018 | EDG | A | 401 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | A0A2H5BN17 | protein | OC[C@@H]1[NH2+]C[C@H](O)[C@H]1O | 134.155 | -3.3539 | 77.3 | 1 | 9 | 4 | 3 | 0.302422 |
6f1j | 1.25 | 2,018 | EDG | B | 401 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | A0A2H5BN17 | protein | OC[C@@H]1[NH2+]C[C@H](O)[C@H]1O | 134.155 | -3.3539 | 77.3 | 1 | 9 | 4 | 3 | 0.302422 |
6f1n | 2.09 | 2,018 | C8W | A | 302 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P07900 | Heat shock protein HSP 90-alpha | COc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1OCCCC(=O)[O-] | 440.461 | 1.01578 | 190.4 | 8 | 31 | 3 | 10 | 0.428928 |
6f1w | 1.864 | 2,019 | CG5 | A | 308 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1ccc(-c2cc(C(=O)Nc3cc(-c4c(-c5ccc(F)cc5)noc4C(C)C)ccn3)n3c2CN2C[C@H](O)[C@H](O)[C@H]2C3)cc1 | 623.685 | 5.3151 | 125.88 | 7 | 46 | 3 | 9 | 0.222696 |
6f1w | 1.864 | 2,019 | CG5 | B | 309 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1ccc(-c2cc(C(=O)Nc3cc(-c4c(-c5ccc(F)cc5)noc4C(C)C)ccn3)n3c2CN2C[C@H](O)[C@H](O)[C@H]2C3)cc1 | 623.685 | 5.3151 | 125.88 | 7 | 46 | 3 | 9 | 0.222696 |
6f1x | 1.9 | 2,018 | C9Q | A | 200 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CCNC(=O)c1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1 | 299.761 | 3.633 | 57.78 | 3 | 21 | 2 | 2 | 0.775611 |
6f1x | 1.9 | 2,018 | C9Q | B | 200 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CCNC(=O)c1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1 | 299.761 | 3.633 | 57.78 | 3 | 21 | 2 | 2 | 0.775611 |
6f20 | 2.0 | 2,018 | C9E | A | 201 | kd | = | 49.5 | uM | -4.305395 | MOAD | Kd=49.5uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CCOC(=O)c1ccnc2[nH]ccc12 | 190.202 | 1.7396 | 54.98 | 2 | 14 | 1 | 3 | 0.733624 |
6f20 | 2.0 | 2,018 | C9E | B | 201 | kd | = | 49.5 | uM | -4.305395 | MOAD | Kd=49.5uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CCOC(=O)c1ccnc2[nH]ccc12 | 190.202 | 1.7396 | 54.98 | 2 | 14 | 1 | 3 | 0.733624 |
6f22 | 1.55 | 2,018 | C9B | A | 200 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | c1ccc([C@H]2COCCN2c2ccnc3n[nH]cc23)cc1 | 280.331 | 2.5358 | 54.04 | 2 | 21 | 1 | 4 | 0.783479 |
6f22 | 1.55 | 2,018 | C9B | B | 200 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | c1ccc([C@H]2COCCN2c2ccnc3n[nH]cc23)cc1 | 280.331 | 2.5358 | 54.04 | 2 | 21 | 1 | 4 | 0.783479 |
6f23 | 1.84 | 2,018 | C8Z | A | 201 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | c1ccc([C@H]2CCCN2c2ccnc3[nH]ccc23)cc1 | 263.344 | 3.9044 | 31.92 | 2 | 20 | 1 | 2 | 0.759973 |
6f23 | 1.84 | 2,018 | C8Z | B | 200 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | c1ccc([C@H]2CCCN2c2ccnc3[nH]ccc23)cc1 | 263.344 | 3.9044 | 31.92 | 2 | 20 | 1 | 2 | 0.759973 |
6f26 | 1.83 | 2,019 | C9Z | A | 314 | ic50 | = | 0.024 | uM | -7.619789 | MOAD | ic50=0.024uM | P48730 | Casein kinase I isoform delta | COc1ccc(-c2cc(C(=O)Nc3cc(-c4c(-c5ccc(F)cc5)noc4C(C)C)ccn3)n3c2CN2C[C@@H](O)[C@@H](O)[C@@H]2C3)cc1 | 623.685 | 5.3151 | 125.88 | 7 | 46 | 3 | 9 | 0.222696 |
6f26 | 1.83 | 2,019 | C9Z | B | 307 | ic50 | = | 0.024 | uM | -7.619789 | MOAD | ic50=0.024uM | P48730 | Casein kinase I isoform delta | COc1ccc(-c2cc(C(=O)Nc3cc(-c4c(-c5ccc(F)cc5)noc4C(C)C)ccn3)n3c2CN2C[C@@H](O)[C@@H](O)[C@@H]2C3)cc1 | 623.685 | 5.3151 | 125.88 | 7 | 46 | 3 | 9 | 0.222696 |
6f28 | 2.4 | 2,018 | CG8 | A | 302 | ki | = | 2.15 | uM | -5.667562 | MOAD | Ki=2.15uM | P42264 | Glutamate receptor ionotropic, kainate 3,Glutamate receptor ionotropic, kainate 3 | C[N@@H+]1Cc2c(n(C[C@H]([NH3+])C(=O)[O-])c(=O)[nH]c2=O)C1 | 255.254 | -5.5747 | 127.07 | 3 | 18 | 3 | 5 | 0.497345 |
6f28 | 2.4 | 2,018 | CG8 | B | 305 | ki | = | 2.15 | uM | -5.667562 | MOAD | Ki=2.15uM | P42264 | Glutamate receptor ionotropic, kainate 3,Glutamate receptor ionotropic, kainate 3 | C[N@@H+]1Cc2c(n(C[C@H]([NH3+])C(=O)[O-])c(=O)[nH]c2=O)C1 | 255.254 | -5.5747 | 127.07 | 3 | 18 | 3 | 5 | 0.497345 |
6f29 | 2.6 | 2,018 | CGW | A | 301 | ki | = | 3,250 | nM | -5.488117 | BindingDB | Ki=3250nM | P42264 | Glutamate receptor ionotropic, kainate 3,Glutamate receptor ionotropic, kainate 3 | [NH3+][C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)[O-] | 257.271 | -3.3562 | 122.63 | 3 | 17 | 2 | 6 | 0.585272 |
6f2l | 2.1 | 2,018 | AXY | A | 501 | ec50 | = | 9,780 | nM | -5.009661 | BindingDB | EC50=9780nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1 | 393.462 | 4.7606 | 49.36 | 7 | 30 | 0 | 3 | 0.45481 |
6f2n | 1.149 | 2,018 | CF8 | A | 304 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | P04190 | Metallo-beta-lactamase type 2 | O=C([O-])/C(S)=C/c1ccccc1Cc1ccc2ccccc2c1 | 319.405 | 3.4512 | 40.13 | 4 | 23 | 1 | 3 | 0.59087 |
6f2u | 1.88 | 2,018 | CJ2 | A | 402 | ic50 | = | 0.44 | uM | -6.356547 | MOAD | ic50=0.44uM | P42330 | Aldo-keto reductase family 1 member C3 | COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 | 392.337 | 3.3117 | 89.27 | 5 | 28 | 2 | 6 | 0.695482 |
6f2u | 1.88 | 2,018 | CJ2 | B | 402 | ic50 | = | 0.44 | uM | -6.356547 | MOAD | ic50=0.44uM | P42330 | Aldo-keto reductase family 1 member C3 | COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 | 392.337 | 3.3117 | 89.27 | 5 | 28 | 2 | 6 | 0.695482 |
6f3b | 1.4 | 2,018 | CJK | A | 302 | ki | = | 273.3 | nM | -6.56336 | MOAD | Ki=273.3nM | P00915 | Carbonic anhydrase 1 | Cc1ccc(CNC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1 | 335.385 | 1.66972 | 121.52 | 4 | 23 | 4 | 4 | 0.634858 |
6f3b | 1.4 | 2,018 | CJK | B | 302 | ki | = | 273.3 | nM | -6.56336 | MOAD | Ki=273.3nM | P00915 | Carbonic anhydrase 1 | Cc1ccc(CNC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1 | 335.385 | 1.66972 | 121.52 | 4 | 23 | 4 | 4 | 0.634858 |
6f3d | 2.38 | 2,018 | CJT | A | 502 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q9NWZ3 | Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1 | 385.536 | 1.5846 | 101.13 | 5 | 28 | 4 | 4 | 0.627674 |
6f3d | 2.38 | 2,018 | CJT | B | 502 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4.0nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | C[NH+](C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@@H](C(N)=O)CC4)c23)CC1 | 385.536 | 1.5846 | 101.13 | 5 | 28 | 4 | 4 | 0.627674 |
6f3e | 2.67 | 2,018 | CJQ | A | 502 | ki | = | 7.5 | nM | -8.124939 | BindingDB | IC50=7.5nM,Ki=7.5nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H]([NH+]5CCOCC5)CC4)c3c21 | 417.555 | 1.2016 | 91.77 | 5 | 29 | 2 | 6 | 0.762852 |
6f3e | 2.67 | 2,018 | CJQ | B | 501 | ki | = | 7.5 | nM | -8.124939 | BindingDB | IC50=7.5nM,Ki=7.5nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H]([NH+]5CCOCC5)CC4)c3c21 | 417.555 | 1.2016 | 91.77 | 5 | 29 | 2 | 6 | 0.762852 |
6f3g | 2.37 | 2,018 | CJN | A | 501 | ic50 | = | 69 | nM | -7.161151 | BindingDB | IC50=69nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)n1ccc2ncnc(N[C@H]3CC[C@H]([NH+](C)C)CC3)c21 | 302.446 | 1.8798 | 47.18 | 4 | 22 | 2 | 4 | 0.906393 |
6f3g | 2.37 | 2,018 | CJN | B | 502 | ic50 | = | 69 | nM | -7.161151 | BindingDB | IC50=69nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(C)n1ccc2ncnc(N[C@H]3CC[C@H]([NH+](C)C)CC3)c21 | 302.446 | 1.8798 | 47.18 | 4 | 22 | 2 | 4 | 0.906393 |
6f3i | 2.14 | 2,018 | CKN | A | 501 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(=O)N1CC[NH+]([C@H]2CC[C@H](Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1 | 428.561 | 0.1783 | 110.06 | 6 | 31 | 3 | 6 | 0.607984 |
6f3i | 2.14 | 2,018 | CKN | B | 502 | ic50 | = | 21 | nM | -7.677781 | BindingDB | IC50=21nM | Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | CC(=O)N1CC[NH+]([C@H]2CC[C@H](Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1 | 428.561 | 0.1783 | 110.06 | 6 | 31 | 3 | 6 | 0.607984 |
6f3j | 2.2 | 2,018 | CKQ | A | 903 | ki | = | 4.42 | uM | -5.354578 | MOAD | Ki=4.42uM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])c1ccc(-c2ccc(-c3nnc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[nH]3)cc2)cc1 | 426.405 | -0.9829 | 171.85 | 5 | 31 | 5 | 9 | 0.343595 |
6f3l | 1.9 | 2,018 | CJW | A | 902 | ki | = | 5.05 | uM | -5.296709 | MOAD | Ki=5.05uM | P00489 | Glycogen phosphorylase, muscle form | O=C([O-])c1ccc2cc(-c3n[nH]c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)n3)ccc2c1 | 400.367 | -1.4967 | 171.85 | 4 | 29 | 5 | 9 | 0.349436 |
6f3m | 1.6 | 2,018 | ADN | A | 502 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | Q9I685,Q9I685 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
6f3m | 1.6 | 2,018 | ADN | B | 502 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | Q9I685,Q9I685 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
6f3m | 1.6 | 2,018 | ADN | C | 502 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | Q9I685,Q9I685 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
6f3m | 1.6 | 2,018 | ADN | D | 502 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | Q9I685,Q9I685 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
6f3n | 1.85 | 2,018 | ADN | A | 505 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | Q9I685,Q9I685 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
6f3n | 1.85 | 2,018 | ADN | B | 505 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | Q9I685,Q9I685 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
6f3n | 1.85 | 2,018 | ADN | C | 505 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | Q9I685,Q9I685 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
6f3n | 1.85 | 2,018 | ADN | D | 506 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | Q9I685,Q9I685 | Adenosylhomocysteinase,Adenosylhomocysteinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
6f3r | 1.9 | 2,018 | CKZ | A | 902 | ki | = | 1.19 | uM | -5.924453 | MOAD | Ki=1.19uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2nnc(-c3ccc4c(c3)Cc3ccccc3-4)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O | 395.415 | 0.5578 | 131.72 | 3 | 29 | 5 | 7 | 0.342387 |
6f3s | 1.9 | 2,018 | CKW | A | 902 | ki | = | 2.38 | uM | -5.623423 | MOAD | Ki=2.38uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2nnc(-c3ccc(-c4ccccc4)cc3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O | 383.404 | 0.6536 | 131.72 | 4 | 28 | 5 | 7 | 0.446953 |
6f3u | 2.2 | 2,018 | CNK | A | 903 | ki | = | 11.5 | uM | -4.939302 | MOAD | Ki=11.5uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](c2nnc(-c3cccc4ccccc34)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O | 357.366 | 0.1398 | 131.72 | 3 | 26 | 5 | 7 | 0.450383 |
6f4q | 1.12 | 2,018 | OGA | A | 502 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | Q8N371,P62753 | JmjC domain-containing protein 5,40S ribosomal protein S6 | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
6f4w | 2.293 | 2,018 | FMC | A | 300 | kd | = | 2.95 | uM | -5.530178 | MOAD | Kd=2.95uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4w | 2.293 | 2,018 | FMC | B | 300 | kd | = | 2.95 | uM | -5.530178 | MOAD | Kd=2.95uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4w | 2.293 | 2,018 | FMC | C | 300 | kd | = | 2.95 | uM | -5.530178 | MOAD | Kd=2.95uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4w | 2.293 | 2,018 | FMC | D | 300 | kd | = | 2.95 | uM | -5.530178 | MOAD | Kd=2.95uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4w | 2.293 | 2,018 | FMC | E | 300 | kd | = | 2.95 | uM | -5.530178 | MOAD | Kd=2.95uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4w | 2.293 | 2,018 | FMC | F | 300 | kd | = | 2.95 | uM | -5.530178 | MOAD | Kd=2.95uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4x | 1.694 | 2,018 | FMC | A | 301 | kd | = | 10.7 | uM | -4.970616 | MOAD | Kd=10.7uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4x | 1.694 | 2,018 | FMC | B | 301 | kd | = | 10.7 | uM | -4.970616 | MOAD | Kd=10.7uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4x | 1.694 | 2,018 | FMC | C | 302 | kd | = | 10.7 | uM | -4.970616 | MOAD | Kd=10.7uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4x | 1.694 | 2,018 | FMC | D | 301 | kd | = | 10.7 | uM | -4.970616 | MOAD | Kd=10.7uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4x | 1.694 | 2,018 | FMC | E | 302 | kd | = | 10.7 | uM | -4.970616 | MOAD | Kd=10.7uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f4x | 1.694 | 2,018 | FMC | F | 301 | kd | = | 10.7 | uM | -4.970616 | MOAD | Kd=10.7uM | P56463,P56463 | Purine nucleoside phosphorylase DeoD-type,Purine nucleoside phosphorylase DeoD-type | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
6f5h | 2.16 | 2,018 | CQ5 | A | 1003 | ic50 | = | 0.087 | uM | -7.060481 | MOAD | ic50=0.087uM | Q93009 | Ubiquitin carboxyl-terminal hydrolase 7 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCC[NH+]3CCCC3)cc2=O)CC1)c1ccccc1 | 468.622 | 0.8812 | 91.9 | 9 | 34 | 3 | 6 | 0.508325 |
6f5h | 2.16 | 2,018 | CQ5 | B | 1003 | ic50 | = | 0.087 | uM | -7.060481 | MOAD | ic50=0.087uM | Q93009 | Ubiquitin carboxyl-terminal hydrolase 7 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCC[NH+]3CCCC3)cc2=O)CC1)c1ccccc1 | 468.622 | 0.8812 | 91.9 | 9 | 34 | 3 | 6 | 0.508325 |
6f5l | 1.63 | 2,018 | CQB | A | 823 | ic50 | = | 0.65 | nM | -9.187087 | BindingDB | IC50=0.650000nM | Q04609 | Glutamate carboxypeptidase 2 | CC(C)C[C@H](NC(=O)O[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 302.259 | -3.4742 | 158.72 | 9 | 21 | 1 | 8 | 0.459427 |
6f5w | 1.91 | 2,018 | KG1 | A | 413 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | A | 418 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | A | 416 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | A | 414 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | A | 415 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | A | 417 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | B | 415 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | B | 414 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | B | 417 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | B | 413 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f5w | 1.91 | 2,018 | KG1 | B | 416 | kd | = | 149 | uM | -3.826814 | MOAD | Kd=149.0uM | C7BLE4,C7BLE4 | lectin PHL,lectin PHL | C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | 202.206 | -0.8709 | 79.15 | 2 | 14 | 3 | 5 | 0.400465 |
6f6u | 1.828 | 2,018 | CV8 | A | 604 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(/C=N/OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1OC1CCCC1 | 390.48 | 3.0029 | 69.59 | 7 | 28 | 0 | 6 | 0.528762 |
6f6u | 1.828 | 2,018 | CV8 | B | 603 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(/C=N/OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1OC1CCCC1 | 390.48 | 3.0029 | 69.59 | 7 | 28 | 0 | 6 | 0.528762 |
6f78 | 1.3 | 2,018 | CVN | A | 401 | ic50 | = | 0.26 | uM | -6.585027 | MOAD | ic50=0.26uM | P42330 | Aldo-keto reductase family 1 member C3 | O=c1[nH]oc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12 | 362.229 | 4.9023 | 58.03 | 2 | 25 | 2 | 3 | 0.637631 |
6f78 | 1.3 | 2,018 | CVN | B | 401 | ic50 | = | 0.26 | uM | -6.585027 | MOAD | ic50=0.26uM | P42330 | Aldo-keto reductase family 1 member C3 | O=c1[nH]oc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12 | 362.229 | 4.9023 | 58.03 | 2 | 25 | 2 | 3 | 0.637631 |
6f7g | 1.656 | 2,018 | CVW | A | 201 | kd | = | 28,800 | nM | -4.540608 | BindingDB | Kd=2.88e+4nM | P0A881,P0A881 | Trp operon repressor,Trp operon repressor | Cc1ccc2[nH]cc(CC[NH3+])c2c1 | 175.255 | 1.26072 | 43.43 | 2 | 13 | 2 | 0 | 0.689929 |
6f7g | 1.656 | 2,018 | CVW | C | 201 | kd | = | 28,800 | nM | -4.540608 | BindingDB | Kd=2.88e+4nM | P0A881,P0A881 | Trp operon repressor,Trp operon repressor | Cc1ccc2[nH]cc(CC[NH3+])c2c1 | 175.255 | 1.26072 | 43.43 | 2 | 13 | 2 | 0 | 0.689929 |
6f86 | 1.9 | 2,019 | CWW | A | 500 | ic50 | = | 0.037 | uM | -7.431798 | MOAD | ic50=0.037uM | P0AES6 | DNA gyrase subunit B | CCNC(=O)Nc1cc(-n2cc(Br)cn2)c(C(=O)Nc2cccnc2)cn1 | 430.266 | 2.8185 | 113.83 | 5 | 27 | 3 | 6 | 0.576242 |
6f8b | 1.3 | 2,018 | CXH | A | 404 | ic50 | = | 6.6 | uM | -5.180456 | MOAD | ic50=6.6uM | P14756 | Elastase | O=C(CS)Nc1ccc(Cl)c(Cl)c1 | 236.123 | 2.8617 | 29.1 | 2 | 13 | 2 | 2 | 0.759317 |
6f8b | 1.3 | 2,018 | CXH | A | 403 | ic50 | = | 6.6 | uM | -5.180456 | MOAD | ic50=6.6uM | P14756 | Elastase | O=C(CS)Nc1ccc(Cl)c(Cl)c1 | 236.123 | 2.8617 | 29.1 | 2 | 13 | 2 | 2 | 0.759317 |
6f8j | 1.95 | 2,019 | CZ5 | A | 500 | ic50 | = | 0.086 | uM | -7.065502 | MOAD | ic50=0.086uM | P0AES6 | DNA gyrase subunit B | CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccnc2)cn1 | 351.37 | 2.056 | 113.83 | 5 | 26 | 3 | 6 | 0.6509 |
6f8r | 1.826 | 2,018 | CZK | A | 601 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(-c2ccn(C[C@@H](O)C[NH+]3CCOCC3)n2)cc1OC1CCCC1 | 402.515 | 1.1561 | 70.18 | 8 | 29 | 2 | 6 | 0.693468 |
6f8r | 1.826 | 2,018 | CZK | B | 601 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(-c2ccn(C[C@@H](O)C[NH+]3CCOCC3)n2)cc1OC1CCCC1 | 402.515 | 1.1561 | 70.18 | 8 | 29 | 2 | 6 | 0.693468 |
6f8t | 1.8 | 2,018 | CZT | A | 606 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(/C=N/OC[C@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1OC1CCCC1 | 407.531 | 1.4201 | 73.95 | 9 | 29 | 2 | 6 | 0.478476 |
6f8t | 1.8 | 2,018 | CZT | B | 603 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(/C=N/OC[C@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1OC1CCCC1 | 407.531 | 1.4201 | 73.95 | 9 | 29 | 2 | 6 | 0.478476 |
6f8u | 2.1 | 2,018 | CZQ | A | 606 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | C[C@@H]1CN(C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)C[C@@H](C)O1 | 426.46 | 3.5957 | 69.59 | 8 | 30 | 0 | 6 | 0.469379 |
6f8u | 2.1 | 2,018 | CZQ | B | 604 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | C[C@@H]1CN(C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)C[C@@H](C)O1 | 426.46 | 3.5957 | 69.59 | 8 | 30 | 0 | 6 | 0.469379 |
6f8u | 2.1 | 2,018 | CZQ | B | 603 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | C[C@@H]1CN(C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)C[C@@H](C)O1 | 426.46 | 3.5957 | 69.59 | 8 | 30 | 0 | 6 | 0.469379 |
6f8v | 1.85 | 2,018 | D0B | A | 605 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(-c2ccn(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1OC1CCCC1 | 427.545 | 3.906 | 65.82 | 7 | 31 | 0 | 6 | 0.670391 |
6f8v | 1.85 | 2,018 | D0B | B | 603 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(-c2ccn(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1OC1CCCC1 | 427.545 | 3.906 | 65.82 | 7 | 31 | 0 | 6 | 0.670391 |
6f8w | 1.601 | 2,018 | D0E | A | 605 | ic50 | = | 23 | uM | -4.638272 | MOAD | ic50=23.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(-c2ccn(CCC(=O)N3CCOCC3)n2)cc1OC1CCCC1 | 399.491 | 3.129 | 65.82 | 7 | 29 | 0 | 6 | 0.715695 |
6f8w | 1.601 | 2,018 | D0E | B | 604 | ic50 | = | 23 | uM | -4.638272 | MOAD | ic50=23.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(-c2ccn(CCC(=O)N3CCOCC3)n2)cc1OC1CCCC1 | 399.491 | 3.129 | 65.82 | 7 | 29 | 0 | 6 | 0.715695 |
6f8x | 1.95 | 2,018 | D08 | A | 605 | ic50 | = | 17 | uM | -4.769551 | MOAD | ic50=17.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NO[C@@H](CC(=O)N(CCO)CCO)C2)cc1OC1CCCC1 | 406.479 | 1.7129 | 100.82 | 10 | 29 | 2 | 7 | 0.613569 |
6f8x | 1.95 | 2,018 | D08 | B | 604 | ic50 | = | 17 | uM | -4.769551 | MOAD | ic50=17.0uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NO[C@@H](CC(=O)N(CCO)CCO)C2)cc1OC1CCCC1 | 406.479 | 1.7129 | 100.82 | 10 | 29 | 2 | 7 | 0.613569 |
6f94 | 2.35 | 2,019 | D0H | A | 500 | ic50 | = | 0.099 | uM | -7.004365 | MOAD | ic50=0.099uM | P0AES6 | DNA gyrase subunit B | CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(C(=O)Nc2cccc(C)c2)cn1 | 403.486 | 4.83574 | 95.15 | 6 | 30 | 4 | 4 | 0.473768 |
6f96 | 2.5 | 2,019 | D0K | A | 500 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P0AES6 | DNA gyrase subunit B | CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(C(=O)Nc2cccnc2)cn1 | 406.446 | 3.6225 | 117.27 | 7 | 30 | 4 | 6 | 0.476046 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.