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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3bm9 | 1.6 | 2,008 | BXZ | A | 1 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P07900 | Heat shock protein HSP 90-alpha | Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1 | 322.114 | 3.3741 | 86.72 | 1 | 19 | 3 | 5 | 0.639285 |
3bmn | 1.98 | 2,008 | AX3 | B | 270 | ki | > | 35 | uM | -4.455932 | MOAD | Ki>35.0uM | O76290 | Pteridine reductase | Nc1nc(N)nc(NC2CC2)n1 | 166.188 | -0.3897 | 102.74 | 2 | 12 | 3 | 6 | 0.552558 |
3bmn | 1.98 | 2,008 | AX3 | A | 270 | ki | > | 35 | uM | -4.455932 | MOAD | Ki>35.0uM | O76290 | Pteridine reductase | Nc1nc(N)nc(NC2CC2)n1 | 166.188 | -0.3897 | 102.74 | 2 | 12 | 3 | 6 | 0.552558 |
3bmn | 1.98 | 2,008 | AX3 | D | 271 | ki | > | 35 | uM | -4.455932 | MOAD | Ki>35.0uM | O76290 | Pteridine reductase | Nc1nc(N)nc(NC2CC2)n1 | 166.188 | -0.3897 | 102.74 | 2 | 12 | 3 | 6 | 0.552558 |
3bmn | 1.98 | 2,008 | AX3 | C | 270 | ki | > | 35 | uM | -4.455932 | MOAD | Ki>35.0uM | O76290 | Pteridine reductase | Nc1nc(N)nc(NC2CC2)n1 | 166.188 | -0.3897 | 102.74 | 2 | 12 | 3 | 6 | 0.552558 |
3bmo | 1.6 | 2,008 | AX4 | A | 274 | ki | = | 5.4 | uM | -5.267606 | MOAD | Ki=5.4uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Cc1ccc(Sc2cc(N)nc(N)n2)cc1 | 232.312 | 2.10062 | 77.82 | 2 | 16 | 2 | 5 | 0.775195 |
3bmo | 1.6 | 2,008 | AX4 | B | 271 | ki | = | 5.4 | uM | -5.267606 | MOAD | Ki=5.4uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Cc1ccc(Sc2cc(N)nc(N)n2)cc1 | 232.312 | 2.10062 | 77.82 | 2 | 16 | 2 | 5 | 0.775195 |
3bmo | 1.6 | 2,008 | AX4 | C | 272 | ki | = | 5.4 | uM | -5.267606 | MOAD | Ki=5.4uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Cc1ccc(Sc2cc(N)nc(N)n2)cc1 | 232.312 | 2.10062 | 77.82 | 2 | 16 | 2 | 5 | 0.775195 |
3bmo | 1.6 | 2,008 | AX4 | D | 271 | ki | = | 5.4 | uM | -5.267606 | MOAD | Ki=5.4uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Cc1ccc(Sc2cc(N)nc(N)n2)cc1 | 232.312 | 2.10062 | 77.82 | 2 | 16 | 2 | 5 | 0.775195 |
3bmq | 1.7 | 2,008 | AX5 | D | 270 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1cc(SCc2ccccc2)nc(N)n1 | 232.312 | 1.9333 | 77.82 | 3 | 16 | 2 | 5 | 0.624253 |
3bmq | 1.7 | 2,008 | AX5 | C | 271 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1cc(SCc2ccccc2)nc(N)n1 | 232.312 | 1.9333 | 77.82 | 3 | 16 | 2 | 5 | 0.624253 |
3bmq | 1.7 | 2,008 | AX5 | A | 270 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | O76290,O76290,O76290 | Pteridine reductase,Pteridine reductase,Pteridine reductase | Nc1cc(SCc2ccccc2)nc(N)n1 | 232.312 | 1.9333 | 77.82 | 3 | 16 | 2 | 5 | 0.624253 |
3bmq | 1.7 | 2,008 | AX5 | B | 271 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | O76290,O76290 | Pteridine reductase,Pteridine reductase | Nc1cc(SCc2ccccc2)nc(N)n1 | 232.312 | 1.9333 | 77.82 | 3 | 16 | 2 | 5 | 0.624253 |
3bmy | 1.6 | 2,008 | CXZ | A | 1 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P07900 | Heat shock protein HSP 90-alpha | Oc1cc(O)c(-c2noc3ccc(NCC[NH+]4CCOCC4)cc23)cc1Cl | 390.847 | 1.8864 | 92.19 | 5 | 27 | 4 | 6 | 0.531464 |
3bnz | 2.6 | 2,008 | C16 | A | 318 | ki | = | 22,000 | nM | -4.657577 | BindingDB | Ki=22000nM | P00469 | Thymidylate synthase | Cc1cccc2c1C(=O)N(c1ccc(C#N)cc1)C2=O | 262.268 | 2.6673 | 61.17 | 1 | 20 | 0 | 3 | 0.742142 |
3bpx | 1.95 | 2,008 | SAL | B | 258 | kd | = | 0.5 | mM | -3.30103 | MOAD | Kd=0.5mM | O26413,O26413 | Transcriptional regulator,Transcriptional regulator | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
3bpx | 1.95 | 2,008 | SAL | A | 257 | kd | = | 0.5 | mM | -3.30103 | MOAD | Kd=0.5mM | O26413,O26413 | Transcriptional regulator,Transcriptional regulator | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
3bqc | 1.5 | 2,008 | EMO | A | 400 | ic50 | ~ | 2 | uM | -5.69897 | MOAD | ic50~2.0uM | P68400 | Casein kinase II subunit alpha | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 270.24 | 1.88722 | 94.83 | 0 | 20 | 3 | 5 | 0.579495 |
3bqm | 1.95 | 2,008 | BQM | B | 1 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1 | 476.442 | 5.3296 | 55.56 | 4 | 32 | 1 | 4 | 0.368349 |
3bqm | 1.95 | 2,008 | BQM | C | 1 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1 | 476.442 | 5.3296 | 55.56 | 4 | 32 | 1 | 4 | 0.368349 |
3bqn | 1.8 | 2,008 | BQN | B | 1 | ic50 | = | 2.5 | nM | -8.60206 | MOAD | ic50=2.5nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | O=C(/C=C/c1ccc(Sc2ccccc2OCc2cccnc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1 | 568.539 | 6.7214 | 51.66 | 7 | 39 | 0 | 5 | 0.23404 |
3bqn | 1.8 | 2,008 | BQN | C | 1 | ic50 | = | 2.5 | nM | -8.60206 | MOAD | ic50=2.5nM | P20701,P20701 | Integrin alpha-L,Integrin alpha-L | O=C(/C=C/c1ccc(Sc2ccccc2OCc2cccnc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1 | 568.539 | 6.7214 | 51.66 | 7 | 39 | 0 | 5 | 0.23404 |
3br9 | 2.3 | 2,008 | DEY | A | 579 | ic50 | = | 0.062 | uM | -7.207608 | MOAD | ic50=0.062uM | P26663 | RNA-directed RNA polymerase | CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(O[C@H](C)C(N)=O)cc3S(=O)(=O)N2)c1=O | 531.616 | 2.3463 | 165.97 | 8 | 36 | 3 | 10 | 0.401061 |
3br9 | 2.3 | 2,008 | DEY | B | 579 | ic50 | = | 0.062 | uM | -7.207608 | MOAD | ic50=0.062uM | P26663 | RNA-directed RNA polymerase | CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(O[C@H](C)C(N)=O)cc3S(=O)(=O)N2)c1=O | 531.616 | 2.3463 | 165.97 | 8 | 36 | 3 | 10 | 0.401061 |
3bra | 2.3 | 2,008 | AEF | A | 394 | kd | = | 2,000 | uM | -2.69897 | MOAD | Kd=2000.0uM | P56817 | Beta-secretase 1 | [NH3+]CCc1ccc(O)cc1 | 138.19 | 0.1766 | 47.87 | 2 | 10 | 2 | 1 | 0.601261 |
3brn | 2.0 | 2,008 | SRO | A | 158 | kd | < | 2 | nM | -8.69897 | MOAD | Kd<2.0nM | Q09JR9 | Lipocalin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
3brn | 2.0 | 2,008 | SRO | B | 158 | kd | < | 2 | nM | -8.69897 | MOAD | Kd<2.0nM | Q09JR9 | Lipocalin | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
3bsc | 2.65 | 2,008 | 2PD | A | 579 | ic50 | = | 33,000 | nM | -4.481486 | BindingDB | IC50=33000nM | P26663 | RNA-directed RNA polymerase | COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2 | 468.535 | 3.0408 | 122.88 | 6 | 33 | 2 | 8 | 0.573272 |
3bsc | 2.65 | 2,008 | 2PD | B | 579 | ic50 | = | 33,000 | nM | -4.481486 | BindingDB | IC50=33000nM | P26663 | RNA-directed RNA polymerase | COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2 | 468.535 | 3.0408 | 122.88 | 6 | 33 | 2 | 8 | 0.573272 |
3bto | 1.66 | 1,997 | SSB | A | 378 | ki | = | 0.72 | uM | -6.142668 | MOAD | Ki=0.72uM | P00327,P00327 | LIVER ALCOHOL DEHYDROGENASE,LIVER ALCOHOL DEHYDROGENASE | CCCC[C@H]1CC[S@](=O)C1 | 160.282 | 1.9452 | 17.07 | 3 | 10 | 0 | 1 | 0.61643 |
3bto | 1.66 | 1,997 | SSB | B | 378 | ki | = | 0.72 | uM | -6.142668 | MOAD | Ki=0.72uM | P00327,P00327 | LIVER ALCOHOL DEHYDROGENASE,LIVER ALCOHOL DEHYDROGENASE | CCCC[C@H]1CC[S@](=O)C1 | 160.282 | 1.9452 | 17.07 | 3 | 10 | 0 | 1 | 0.61643 |
3bto | 1.66 | 1,997 | SSB | C | 378 | ki | = | 0.72 | uM | -6.142668 | MOAD | Ki=0.72uM | P00327,P00327 | LIVER ALCOHOL DEHYDROGENASE,LIVER ALCOHOL DEHYDROGENASE | CCCC[C@H]1CC[S@](=O)C1 | 160.282 | 1.9452 | 17.07 | 3 | 10 | 0 | 1 | 0.61643 |
3bto | 1.66 | 1,997 | SSB | D | 378 | ki | = | 0.72 | uM | -6.142668 | MOAD | Ki=0.72uM | P00327,P00327 | LIVER ALCOHOL DEHYDROGENASE,LIVER ALCOHOL DEHYDROGENASE | CCCC[C@H]1CC[S@](=O)C1 | 160.282 | 1.9452 | 17.07 | 3 | 10 | 0 | 1 | 0.61643 |
3bu1 | 1.4 | 2,008 | HSM | A | 301 | kd | = | 7.1 | nM | -8.148742 | MOAD | Kd=7.1nM | Q09JX9 | Lipocalin | [NH3+]CCc1c[nH]cn1 | 112.156 | -0.8059 | 56.32 | 2 | 8 | 2 | 1 | 0.516436 |
3buf | 2.3 | 2,008 | AEG | A | 394 | kd | = | 800 | uM | -3.09691 | MOAD | Kd=800.0uM | P56817 | Beta-secretase 1 | C[C@@H]([NH3+])Cc1ccc(O)cc1 | 152.217 | 0.5651 | 47.87 | 2 | 11 | 2 | 1 | 0.638986 |
3bug | 2.5 | 2,008 | AEH | A | 394 | kd | = | 660 | uM | -3.180456 | MOAD | Kd=660.0uM | P56817 | BETA-SECRETASE 1 | CCc1cc(CC[NH3+])ccc1O | 166.244 | 0.739 | 47.87 | 3 | 12 | 2 | 1 | 0.683253 |
3buh | 2.3 | 2,008 | AED | A | 394 | kd | = | 220 | uM | -3.657577 | MOAD | Kd=220.0uM | P56817 | beta-secretase 1 | [NH3+]CCc1ccc(O)c(C2CCCCC2)c1 | 220.336 | 2.2243 | 47.87 | 3 | 16 | 2 | 1 | 0.805924 |
3bur | 1.62 | 2,008 | TES | A | 339 | ki | = | 14.45 | uM | -4.840132 | MOAD | Ki=14.45uM | P51857 | 3-oxo-5-beta-steroid 4-dehydrogenase | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
3bur | 1.62 | 2,008 | TES | B | 340 | ki | = | 14.45 | uM | -4.840132 | MOAD | Ki=14.45uM | P51857 | 3-oxo-5-beta-steroid 4-dehydrogenase | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
3bv2 | 2.4 | 2,008 | P38 | A | 501 | ic50 | = | 0.44 | nM | -9.356547 | MOAD | ic50=0.44nM | Q16539 | Mitogen-activated protein kinase 14 | C=C(NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2c1C)c1ccccc1 | 588.672 | 4.97434 | 125.78 | 8 | 44 | 3 | 9 | 0.231975 |
3bv3 | 2.59 | 2,008 | P39 | A | 501 | ki | = | 0.46 | nM | -9.337242 | BindingDB | Ki=0.46nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12 | 589.7 | 5.66964 | 112.89 | 8 | 44 | 3 | 8 | 0.213812 |
3bv9 | 1.8 | 2,008 | DAR-NH2 | C | 401-406 | ki | = | 4.4 | uM | -5.356547 | MOAD | Ki=4.4uM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O)cc1 | 655.845 | -2.78288 | 233.19 | 13 | 47 | 7 | 5 | 0.067018 |
3bva | 1.05 | 2,008 | 2NC | B | 200 | kd | = | 0 | M | -6.518514 | MOAD | Ka=3300000.0M^-1 | P03367,P03367 | Protease (Retropepsin),Protease (Retropepsin) | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | 772.006 | -4.636 | 332.16 | 29 | 54 | 12 | 8 | 0.019604 |
3bvb | 1.3 | 2,008 | 017 | B | 401 | kd | = | 0 | M | -6.501059 | MOAD | Ka=3170000.0M^-1 | P03367,P03367 | Protease (Retropepsin),Protease (Retropepsin) | 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 |
3bwj | 2.3 | 2,009 | ARX | A | 352 | kd | = | 0.319 | uM | -6.496209 | MOAD | Kd=0.319uM | P00517 | cAMP-dependent protein kinase, alpha-catalytic subunit | NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O | 707.798 | -7.9536 | 376.98 | 20 | 50 | 13 | 12 | 0.034514 |
3bwj | 2.3 | 2,009 | ARX | A | 351 | kd | = | 0.319 | uM | -6.496209 | MOAD | Kd=0.319uM | P00517 | cAMP-dependent protein kinase, alpha-catalytic subunit | NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O | 707.798 | -7.9536 | 376.98 | 20 | 50 | 13 | 12 | 0.034514 |
3bx5 | 2.4 | 2,008 | 304 | A | 501 | ic50 | = | 3.5 | nM | -8.455932 | MOAD | ic50=3.5nM | Q16539 | Mitogen-activated protein kinase 14 | CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1 | 346.456 | 3.27382 | 83.12 | 6 | 24 | 3 | 5 | 0.749473 |
3bxd | 2.0 | 2,008 | INS | A | 303 | ki | = | 62 | uM | -4.207608 | MOAD | Ki=62.0uM | Q9QXN5 | INOSITOL OXYGENASE | O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.8346 | 121.38 | 0 | 12 | 6 | 6 | 0.226957 |
3bxe | 1.8 | 2,008 | 13P | B | 401 | kd | = | 3.34 | uM | -5.476254 | MOAD | Kd=3.34uM | O32253 | Central glycolytic gene regulator | O=C(CO)COP(=O)([O-])[O-] | 168.041 | -2.6069 | 109.72 | 4 | 10 | 1 | 6 | 0.460328 |
3bxe | 1.8 | 2,008 | 13P | A | 401 | kd | = | 3.34 | uM | -5.476254 | MOAD | Kd=3.34uM | O32253 | Central glycolytic gene regulator | O=C(CO)COP(=O)([O-])[O-] | 168.041 | -2.6069 | 109.72 | 4 | 10 | 1 | 6 | 0.460328 |
3bxf | 1.7 | 2,008 | FBP | A | 401 | kd | = | 2.87 | uM | -5.542118 | MOAD | Kd=2.87uM | O32253 | Central glycolytic gene regulator | O=P([O-])([O-])OC[C@H]1O[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O | 336.082 | -5.5138 | 214.76 | 6 | 20 | 3 | 12 | 0.386993 |
3bxg | 1.8 | 2,008 | BG6 | A | 401 | kd | = | 10.98 | uM | -4.959398 | MOAD | Kd=10.98uM | O32253 | Central glycolytic gene regulator | O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
3bxg | 1.8 | 2,008 | BG6 | B | 401 | kd | = | 10.98 | uM | -4.959398 | MOAD | Kd=10.98uM | O32253 | Central glycolytic gene regulator | O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
3bxh | 1.85 | 2,008 | F6P | B | 401 | kd | = | 94.34 | uM | -4.025304 | MOAD | Kd=94.34uM | O32253 | Central glycolytic gene regulator | O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | 258.119 | -4.3668 | 162.57 | 4 | 16 | 4 | 9 | 0.364534 |
3bxh | 1.85 | 2,008 | F6P | A | 401 | kd | = | 94.34 | uM | -4.025304 | MOAD | Kd=94.34uM | O32253 | Central glycolytic gene regulator | O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | 258.119 | -4.3668 | 162.57 | 4 | 16 | 4 | 9 | 0.364534 |
3bxr | 1.6 | 2,008 | DRR | B | 201 | ki | = | 0.8 | uM | -6.09691 | MOAD | Ki=0.8uM | P03369,P03369 | Protease,Protease | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O | 677.843 | 2.5745 | 163.96 | 5 | 49 | 5 | 7 | 0.324847 |
3bxs | 1.6 | 2,008 | DRS | A | 201 | ki | = | 8 | uM | -5.09691 | MOAD | Ki=8.0uM | P03369,P03369 | Protease,Protease | CC(C)[C@@H]1NC(=O)CCCCOc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O | 361.418 | 0.1673 | 107.56 | 2 | 26 | 2 | 5 | 0.780595 |
3bxs | 1.6 | 2,008 | DRS | B | 203 | ki | = | 8 | uM | -5.09691 | MOAD | Ki=8.0uM | P03369,P03369 | Protease,Protease | CC(C)[C@@H]1NC(=O)CCCCOc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O | 361.418 | 0.1673 | 107.56 | 2 | 26 | 2 | 5 | 0.780595 |
3bym | 2.0 | 2,008 | AM0 | A | 1 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | COc1cc(Nc2ncnc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OC)c1OC | 469.505 | 4.7235 | 108.24 | 8 | 35 | 2 | 10 | 0.333503 |
3byo | 2.0 | 2,008 | AM9 | A | 1 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n2c3ccccc3nc12 | 531.644 | 3.27674 | 84.79 | 4 | 40 | 2 | 8 | 0.363371 |
3bys | 2.2 | 2,008 | AM5 | A | 1 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1 | 590.63 | 4.38672 | 103.69 | 7 | 43 | 4 | 6 | 0.254813 |
3byu | 2.3 | 2,008 | AM6 | A | 1 | ic50 | = | 0.8 | nM | -9.09691 | MOAD | ic50=0.8nM | P06239 | Proto-oncogene tyrosine-protein kinase LCK | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1 | 604.657 | 4.69514 | 103.69 | 7 | 44 | 4 | 6 | 0.244135 |
3byx | 2.4 | 2,009 | C00 | A | 318 | ki | = | 3,000 | nM | -5.522879 | BindingDB | Ki=3000nM | P00469 | Thymidylate synthase | Cc1cccc2c1C(=O)N(c1cc(-c3ccccc3)ccc1O)C2=O | 329.355 | 4.16822 | 57.61 | 2 | 25 | 1 | 3 | 0.718013 |
3byz | 2.69 | 2,008 | H11 | D | 603 | ki | = | 28 | nM | -7.552842 | BindingDB | Ki=28nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O | 282.453 | 3.8771 | 41.46 | 3 | 19 | 1 | 3 | 0.853869 |
3byz | 2.69 | 2,008 | H11 | C | 604 | ki | = | 28 | nM | -7.552842 | BindingDB | Ki=28nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O | 282.453 | 3.8771 | 41.46 | 3 | 19 | 1 | 3 | 0.853869 |
3byz | 2.69 | 2,008 | H11 | B | 602 | ki | = | 28 | nM | -7.552842 | BindingDB | Ki=28nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O | 282.453 | 3.8771 | 41.46 | 3 | 19 | 1 | 3 | 0.853869 |
3byz | 2.69 | 2,008 | H11 | A | 601 | ki | = | 28 | nM | -7.552842 | BindingDB | Ki=28nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O | 282.453 | 3.8771 | 41.46 | 3 | 19 | 1 | 3 | 0.853869 |
3bz0 | 2.7 | 2,009 | C00 | A | 318 | ki | = | 3,000 | nM | -5.522879 | BindingDB | Ki=3000nM | P00469 | Thymidylate synthase | Cc1cccc2c1C(=O)N(c1cc(-c3ccccc3)ccc1O)C2=O | 329.355 | 4.16822 | 57.61 | 2 | 25 | 1 | 3 | 0.718013 |
3bz3 | 2.2 | 2,008 | YAM | A | 1 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | Q05397 | Focal adhesion kinase 1 | CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O | 507.498 | 3.1365 | 129.21 | 7 | 35 | 3 | 8 | 0.444965 |
3bzu | 2.25 | 2,008 | A21 | D | 293 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F | 320.311 | 3.4267 | 41.46 | 2 | 21 | 1 | 3 | 0.849015 |
3bzu | 2.25 | 2,008 | A21 | B | 293 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F | 320.311 | 3.4267 | 41.46 | 2 | 21 | 1 | 3 | 0.849015 |
3bzu | 2.25 | 2,008 | A21 | A | 293 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F | 320.311 | 3.4267 | 41.46 | 2 | 21 | 1 | 3 | 0.849015 |
3bzu | 2.25 | 2,008 | A21 | C | 293 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F | 320.311 | 3.4267 | 41.46 | 2 | 21 | 1 | 3 | 0.849015 |
3c06 | 2.6 | 2,009 | 14C | A | 318 | ki | = | 23,000 | nM | -4.638272 | BindingDB | Ki=23000nM | P00469 | Thymidylate synthase | Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O | 272.691 | 2.84402 | 50.27 | 1 | 19 | 0 | 3 | 0.592405 |
3c0a | 2.4 | 2,009 | 14C | A | 318 | ki | = | 23,000 | nM | -4.638272 | BindingDB | Ki=23000nM | P00469 | Thymidylate synthase | Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O | 272.691 | 2.84402 | 50.27 | 1 | 19 | 0 | 3 | 0.592405 |
3c10 | 2.0 | 2,008 | TSN | A | 301 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | Q8WUI4 | Histone deacetylase 7a | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
3c10 | 2.0 | 2,008 | TSN | C | 301 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | Q8WUI4 | Histone deacetylase 7a | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
3c10 | 2.0 | 2,008 | TSN | B | 301 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | Q8WUI4 | Histone deacetylase 7a | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
3c13 | 1.95 | 2,008 | EMO | A | 400 | ki | = | 1,850 | nM | -5.732828 | BindingDB | Ki=1850nM,IC50=580nM | P68400 | Casein kinase II subunit alpha | Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 270.24 | 1.88722 | 94.83 | 0 | 20 | 3 | 5 | 0.579495 |
3c1k | 1.84 | 2,008 | T15 | A | 403 | ki | = | 0.36 | nM | -9.443697 | MOAD | Ki=0.36nM | P00734 | Prothrombin | Cc1ncn(CC(=O)NC(C)(C)C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O | 542.662 | 1.83464 | 144.19 | 10 | 38 | 3 | 8 | 0.356602 |
3c1x | 2.17 | 2,008 | CKK | A | 1500 | ic50 | = | 0.045 | uM | -7.346787 | MOAD | ic50=0.045uM | P08581 | Hepatocyte growth factor receptor | [NH3+][C@H]1CC[N@H+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1 | 537.571 | 1.4798 | 129.7 | 7 | 39 | 4 | 6 | 0.283901 |
3c27 | 2.182 | 2,009 | DKK | B | 5000 | ki | = | 1.2 | nM | -8.920819 | BindingDB | Ki=1.2nM | P00734,P00734 | Thrombin light chain,Thrombin heavy chain | N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCONC(N)=[NH2+] | 436.418 | -0.45002 | 150.68 | 10 | 31 | 5 | 5 | 0.14647 |
3c2f | 2.35 | 2,008 | PRP | A | 300 | kd | = | 10.1 | mM | -1.995679 | MOAD | Kd=10.1mM | P43619 | Nicotinate-nucleotide pyrophosphorylase | O=P([O-])([O-])OC[C@H]1O[C@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 385.027 | -5.3913 | 243.89 | 7 | 22 | 2 | 14 | 0.388481 |
3c2l | 2.6 | 2,008 | F2A | A | 338 | ki | = | 5,000 | nM | -5.30103 | BindingDB | Ki=5000nM | P06746 | DNA polymerase beta | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])C[P@](=O)([O-])OP(=O)([O-])[O-])O1 | 485.179 | -3.0169 | 260.99 | 8 | 30 | 2 | 16 | 0.352512 |
3c2m | 2.15 | 2,008 | F2A | A | 338 | ki | = | 5,000 | nM | -5.30103 | BindingDB | Ki=5000nM | P06746 | DNA polymerase beta | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])C[P@](=O)([O-])OP(=O)([O-])[O-])O1 | 485.179 | -3.0169 | 260.99 | 8 | 30 | 2 | 16 | 0.352512 |
3c2o | 2.3 | 2,008 | NTM | A | 300 | kd | = | 0.45 | mM | -3.346787 | MOAD | Kd=0.45mM | P43619 | Nicotinate-nucleotide pyrophosphorylase | O=C([O-])c1cccnc1C(=O)[O-] | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
3c2r | 2.4 | 2,008 | PHT | A | 300 | kd | = | 0.78 | mM | -3.107905 | MOAD | Kd=0.78mM | P43619,P43619 | Nicotinate-nucleotide pyrophosphorylase,Nicotinate-nucleotide pyrophosphorylase | O=C([O-])c1ccccc1C(=O)[O-] | 164.116 | -1.5864 | 80.26 | 2 | 12 | 0 | 4 | 0.527554 |
3c2r | 2.4 | 2,008 | PHT | B | 301 | kd | = | 0.78 | mM | -3.107905 | MOAD | Kd=0.78mM | P43619,P43619 | Nicotinate-nucleotide pyrophosphorylase,Nicotinate-nucleotide pyrophosphorylase | O=C([O-])c1ccccc1C(=O)[O-] | 164.116 | -1.5864 | 80.26 | 2 | 12 | 0 | 4 | 0.527554 |
3c2v | 2.29 | 2,008 | PHT | A | 301 | kd | = | 0.78 | mM | -3.107905 | MOAD | Kd=0.78mM | P43619 | Nicotinate-nucleotide pyrophosphorylase | O=C([O-])c1ccccc1C(=O)[O-] | 164.116 | -1.5864 | 80.26 | 2 | 12 | 0 | 4 | 0.527554 |
3c2v | 2.29 | 2,008 | PRP | A | 300 | kd | = | 10.1 | mM | -1.995679 | MOAD | Kd=10.1mM | P43619 | Nicotinate-nucleotide pyrophosphorylase | O=P([O-])([O-])OC[C@H]1O[C@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O | 385.027 | -5.3913 | 243.89 | 7 | 22 | 2 | 14 | 0.388481 |
3c2y | 1.78 | 2,009 | S60 | A | 400 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | P28720 | Queuine tRNA-ribosyltransferase | Cc1nc2cc3nc(N)[nH]c(=O)c3cc2[nH]1 | 215.216 | 0.69002 | 100.45 | 0 | 16 | 3 | 4 | 0.513183 |
3c31 | 1.49 | 2,008 | KAI | B | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3c31 | 1.49 | 2,008 | KAI | A | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3c32 | 1.72 | 2,008 | KAI | A | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3c32 | 1.72 | 2,008 | KAI | B | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3c33 | 1.72 | 2,008 | KAI | A | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3c33 | 1.72 | 2,008 | KAI | B | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3c34 | 1.82 | 2,008 | KAI | A | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3c34 | 1.82 | 2,008 | KAI | B | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3c35 | 1.97 | 2,008 | KAI | A | 401 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
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