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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3f91 | 1.9 | 2,009 | DH1 | A | 187 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | P00374 | Dihydrofolate reductase | COc1ccc(OCCCCC(=O)[O-])cc1Cc1cnc(N)nc1N | 345.379 | 0.5394 | 136.41 | 9 | 25 | 2 | 8 | 0.628311 |
3f9m | 1.5 | 2,008 | MRK | A | 501 | kd | = | 360 | nM | -6.443697 | BindingDB | EC50=67.11nM,Kd=360nM | P35557 | Glucokinase | Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F | 349.416 | 3.0014 | 85.83 | 4 | 23 | 2 | 7 | 0.70732 |
3f9n | 1.9 | 2,009 | 38M | A | 324 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | O14757 | Serine/threonine-protein kinase Chk1 | CCCC[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC[C@]2(CCC[NH2+]C2)C1 | 540.153 | 4.656 | 71.81 | 7 | 37 | 1 | 5 | 0.350098 |
3faa | 3.35 | 2,009 | 55F | E | 601 | ki | = | 7.1 | nM | -8.148742 | BindingDB | Ki=7.1nM,EC50=14800nM | P36897 | TGF-beta receptor type-1 | CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1 | 362.368 | 3.48782 | 96.45 | 3 | 27 | 2 | 5 | 0.581481 |
3faa | 3.35 | 2,009 | 55F | A | 601 | ki | = | 7.1 | nM | -8.148742 | BindingDB | Ki=7.1nM,EC50=14800nM | P36897 | TGF-beta receptor type-1 | CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1 | 362.368 | 3.48782 | 96.45 | 3 | 27 | 2 | 5 | 0.581481 |
3faa | 3.35 | 2,009 | 55F | C | 601 | ki | = | 7.1 | nM | -8.148742 | BindingDB | Ki=7.1nM,EC50=14800nM | P36897 | TGF-beta receptor type-1 | CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1 | 362.368 | 3.48782 | 96.45 | 3 | 27 | 2 | 5 | 0.581481 |
3faa | 3.35 | 2,009 | 55F | B | 601 | ki | = | 7.1 | nM | -8.148742 | BindingDB | Ki=7.1nM,EC50=14800nM | P36897 | TGF-beta receptor type-1 | CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1 | 362.368 | 3.48782 | 96.45 | 3 | 27 | 2 | 5 | 0.581481 |
3faa | 3.35 | 2,009 | 55F | D | 601 | ki | = | 7.1 | nM | -8.148742 | BindingDB | Ki=7.1nM,EC50=14800nM | P36897 | TGF-beta receptor type-1 | CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1 | 362.368 | 3.48782 | 96.45 | 3 | 27 | 2 | 5 | 0.581481 |
3fah | 1.72 | 2,009 | GOL | A | 911 | ki | = | 26.8 | mM | -1.571865 | MOAD | Ki=26.8mM | Q46509 | Aldehyde oxidoreductase | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
3fah | 1.72 | 2,009 | GOL | A | 912 | ki | = | 26.8 | mM | -1.571865 | MOAD | Ki=26.8mM | Q46509 | Aldehyde oxidoreductase | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
3fah | 1.72 | 2,009 | GOL | A | 910 | ki | = | 26.8 | mM | -1.571865 | MOAD | Ki=26.8mM | Q46509 | Aldehyde oxidoreductase | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
3fal | 2.36 | 2,009 | LO2 | B | 1 | ic50 | = | 165 | nM | -6.782516 | MOAD | ic50=165.0nM | Q9Z0Y9 | Oxysterols receptor LXR-alpha | CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 499.879 | 6.4761 | 41.93 | 9 | 33 | 1 | 4 | 0.401165 |
3fal | 2.36 | 2,009 | LO2 | D | 1 | ic50 | = | 165 | nM | -6.782516 | MOAD | ic50=165.0nM | Q9Z0Y9 | Oxysterols receptor LXR-alpha | CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 499.879 | 6.4761 | 41.93 | 9 | 33 | 1 | 4 | 0.401165 |
3fas | 1.4 | 2,008 | GLU | A | 270 | ki | = | 171 | nM | -6.767004 | MOAD | Ki=171.0nM | P19493 | Glutamate receptor 4 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
3fas | 1.4 | 2,008 | GLU | B | 271 | ki | = | 171 | nM | -6.767004 | MOAD | Ki=171.0nM | P19493 | Glutamate receptor 4 | [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
3fat | 1.9 | 2,008 | AMQ | B | 428 | kd | = | 22.8 | nM | -7.642065 | MOAD | Kd=22.8nM | P19493 | Glutamate receptor 4 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
3fat | 1.9 | 2,008 | AMQ | C | 429 | kd | = | 22.8 | nM | -7.642065 | MOAD | Kd=22.8nM | P19493 | Glutamate receptor 4 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
3fat | 1.9 | 2,008 | AMQ | A | 427 | kd | = | 22.8 | nM | -7.642065 | MOAD | Kd=22.8nM | P19493 | Glutamate receptor 4 | Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 186.167 | -2.40848 | 114.03 | 3 | 13 | 2 | 5 | 0.54537 |
3fc1 | 2.4 | 2,008 | 52P | X | 362 | kd | = | 2.8 | nM | -8.552842 | BindingDB | Kd=2.8nM,IC50=70nM,Ki=0.800000nM | Q16539 | Mitogen-activated protein kinase 14 | O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl | 436.27 | 5.4927 | 47.26 | 3 | 28 | 0 | 5 | 0.426144 |
3fc2 | 2.45 | 2,009 | IBI | A | 10 | ic50 | = | 0.87 | nM | -9.060481 | MOAD | ic50=0.87nM | P53350 | Serine/threonine-protein kinase PLK1 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H]([NH+]5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C | 619.835 | 2.8501 | 107.37 | 10 | 45 | 3 | 8 | 0.373026 |
3fc4 | 1.79 | 2,009 | EDO | A | 912 | ki | = | 1.9 | mM | -2.721246 | MOAD | Ki=1.9mM | Q46509 | Aldehyde oxidoreductase | OCCO | 62.068 | -1.029 | 40.46 | 1 | 4 | 2 | 2 | 0.407528 |
3fc8 | 1.85 | 2,009 | IFA | A | 3000 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | P02766,P02766 | transthyretin,transthyretin | COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O | 461.202 | 3.2349 | 75.63 | 5 | 25 | 2 | 4 | 0.530036 |
3fc8 | 1.85 | 2,009 | IFA | B | 2000 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | P02766,P02766 | transthyretin,transthyretin | COC(=O)CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O | 461.202 | 3.2349 | 75.63 | 5 | 25 | 2 | 4 | 0.530036 |
3fcb | 1.8 | 2,009 | IFB | B | 2000 | ic50 | = | 4.9 | uM | -5.309804 | MOAD | ic50=4.9uM | P02766,P02766 | transthyretin,transthyretin | O=C([O-])CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O | 446.167 | 1.8118 | 89.46 | 5 | 24 | 2 | 4 | 0.686453 |
3fcb | 1.8 | 2,009 | IFB | A | 3000 | ic50 | = | 4.9 | uM | -5.309804 | MOAD | ic50=4.9uM | P02766,P02766 | transthyretin,transthyretin | O=C([O-])CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O | 446.167 | 1.8118 | 89.46 | 5 | 24 | 2 | 4 | 0.686453 |
3fcf | 1.84 | 2,009 | FCF | A | 1 | ic50 | = | 40 | uM | -4.39794 | MOAD | ic50=40.0uM | P13051 | Uracil-DNA glycosylase | O=C([O-])c1cccc(/C=N/OCCO/N=C/c2cc(=O)[nH]c(=O)[nH]2)c1 | 345.291 | -1.1721 | 149.03 | 8 | 25 | 2 | 8 | 0.349557 |
3fci | 1.27 | 2,009 | 3FI | A | 1 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | P13051 | Uracil-DNA glycosylase | O=C([O-])c1cccc(/C=N/OCCC[NH2+]Cc2cc(=O)[nH]c(=O)[nH]2)c1 | 346.343 | -2.0691 | 144.05 | 9 | 25 | 3 | 6 | 0.271372 |
3fcl | 1.7 | 2,009 | 3FL | A | 1 | ic50 | = | 315 | uM | -3.501689 | MOAD | ic50=315.0uM | P13051,P13051 | Uracil-DNA glycosylase,Uracil-DNA glycosylase | O=C([O-])c1cccc(C[NH2+]CCCC[NH2+]Cc2cc(=O)[nH]c(=O)[nH]2)c1 | 347.395 | -2.9661 | 139.07 | 10 | 25 | 4 | 4 | 0.340885 |
3fcl | 1.7 | 2,009 | 3FL | B | 2 | ic50 | = | 315 | uM | -3.501689 | MOAD | ic50=315.0uM | P13051 | Uracil-DNA glycosylase | O=C([O-])c1cccc(C[NH2+]CCCC[NH2+]Cc2cc(=O)[nH]c(=O)[nH]2)c1 | 347.395 | -2.9661 | 139.07 | 10 | 25 | 4 | 4 | 0.340885 |
3fco | 2.65 | 2,009 | IIG | A | 293 | ic50 | = | 52 | nM | -7.283997 | BindingDB | IC50=52nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(C3CC3)CC2)cc1)C(F)(F)F | 411.464 | 4.1447 | 60.77 | 5 | 29 | 2 | 3 | 0.765507 |
3fco | 2.65 | 2,009 | IIG | B | 293 | ic50 | = | 52 | nM | -7.283997 | BindingDB | IC50=52nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(C3CC3)CC2)cc1)C(F)(F)F | 411.464 | 4.1447 | 60.77 | 5 | 29 | 2 | 3 | 0.765507 |
3fcq | 1.75 | 2,009 | M3S | A | 600 | ki | = | 1.7 | mM | -2.769551 | MOAD | Ki=1.7mM | P00800 | Thermolysin | CC(=O)Oc1c(C)cccc1C(=O)[O-] | 193.178 | 0.28382 | 66.43 | 2 | 14 | 0 | 4 | 0.499588 |
3fdn | 1.9 | 2,009 | MMH | A | 1 | ic50 | = | 0.033 | uM | -7.481486 | MOAD | ic50=0.033uM | O14965 | Serine/threonine-protein kinase 6 | COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1 | 406.446 | 3.38342 | 120.5 | 7 | 30 | 4 | 6 | 0.354067 |
3fe7 | 1.35 | 2,009 | ACE-NH2 | L | 1-10 | kd | = | 75 | nM | -7.124939 | MOAD | Kd=75.0nM | O15151 | Mdm4 protein | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1 | 1,172.289 | -1.1036 | 395 | 32 | 82 | 10 | 15 | 0.025954 |
3fea | 1.33 | 2,009 | ACE-NH2 | L | 1-10 | kd | = | 36 | nM | -7.443697 | MOAD | Kd=36.0nM | O15151 | Mdm4 protein | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1 | 1,206.734 | -0.4502 | 395 | 32 | 83 | 10 | 15 | 0.027701 |
3fea | 1.33 | 2,009 | ACE-NH2 | M | 1-10 | kd | = | 36 | nM | -7.443697 | MOAD | Kd=36.0nM | O15151 | Mdm4 protein | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1 | 1,206.734 | -0.4502 | 395 | 32 | 83 | 10 | 15 | 0.027701 |
3fed | 1.29 | 2,009 | BIX | A | 1 | ki | = | 34.6 | nM | -7.460924 | MOAD | Ki=34.6nM | Q9Y3Q0 | Glutamate carboxypeptidase III | [NH3+][C@@H](CC[P@@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 308.203 | -5.7285 | 188.16 | 10 | 20 | 1 | 8 | 0.385943 |
3fee | 1.56 | 2,009 | QUS | A | 741 | ki | = | 230 | nM | -6.638272 | MOAD | Ki=230.0nM | Q9Y3Q0 | Glutamate carboxypeptidase III | [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 189.127 | -4.51 | 135.77 | 3 | 13 | 2 | 6 | 0.493327 |
3fei | 2.4 | 2,009 | CTM | A | 1 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | Q07869 | Peroxisome proliferator-activated receptor alpha | CCO[C@@H](Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)[O-] | 430.933 | 4.04842 | 71.48 | 9 | 29 | 0 | 6 | 0.511783 |
3fej | 2.01 | 2,009 | CTM | A | 1 | ic50 | = | 0.74 | uM | -6.130768 | MOAD | ic50=0.74uM | P37231 | Peroxisome proliferator-activated receptor gamma | CCO[C@@H](Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)[O-] | 430.933 | 4.04842 | 71.48 | 9 | 29 | 0 | 6 | 0.511783 |
3ff6 | 3.19 | 2,009 | RCP | B | 2 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | O00763,O00763 | Acetyl-CoA carboxylase 2,Acetyl-CoA carboxylase 2 | O=C(c1c2ccccc2cc2ccccc12)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 | 486.636 | 2.7513 | 54.29 | 3 | 36 | 1 | 3 | 0.579616 |
3ff6 | 3.19 | 2,009 | RCP | C | 3 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | O00763,O00763,O00763 | Acetyl-CoA carboxylase 2,Acetyl-CoA carboxylase 2,Acetyl-CoA carboxylase 2 | O=C(c1c2ccccc2cc2ccccc12)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 | 486.636 | 2.7513 | 54.29 | 3 | 36 | 1 | 3 | 0.579616 |
3ff6 | 3.19 | 2,009 | RCP | A | 1 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | O00763,O00763,O00763 | Acetyl-CoA carboxylase 2,Acetyl-CoA carboxylase 2,Acetyl-CoA carboxylase 2 | O=C(c1c2ccccc2cc2ccccc12)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 | 486.636 | 2.7513 | 54.29 | 3 | 36 | 1 | 3 | 0.579616 |
3ff6 | 3.19 | 2,009 | RCP | D | 4 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | O00763,O00763 | Acetyl-CoA carboxylase 2,Acetyl-CoA carboxylase 2 | O=C(c1c2ccccc2cc2ccccc12)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 | 486.636 | 2.7513 | 54.29 | 3 | 36 | 1 | 3 | 0.579616 |
3ffa | 2.3 | 2,009 | GSP | A | 1 | kd | = | 0.69 | uM | -6.161151 | MOAD | Kd=0.69uM | P10824 | Guanine nucleotide-binding protein G(i), alpha-1 subunit | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 537.233 | -3.4833 | 287.69 | 8 | 32 | 6 | 16 | 0.178138 |
3ffg | 1.54 | 2,009 | FFG | A | 1 | ki | = | 0.84 | nM | -9.075721 | MOAD | Ki=0.84nM | P00742,P00742 | Coagulation factor X, heavy chain,Coagulation factor X, light chain | O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2C[N@@H+]2CC[C@@H](O)C2)cc1 | 616.624 | 2.9889 | 124.34 | 6 | 45 | 4 | 6 | 0.233704 |
3ffp | 1.81 | 2,009 | LC1 | X | 300 | ki | = | 72.5 | nM | -7.139662 | MOAD | Ki=72.5nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1 | 280.334 | 1.3338 | 101.73 | 2 | 18 | 2 | 5 | 0.738942 |
3fh5 | 1.63 | 2,010 | 24P | A | 611 | ic50 | = | 87 | nM | -7.060481 | MOAD | ic50=87.0nM | P09960 | Leukotriene A-4 hydrolase | c1ccc(Cc2ccc(OC[C@H]3CCC[NH2+]3)cc2)cc1 | 268.38 | 2.382 | 25.84 | 5 | 20 | 1 | 1 | 0.884968 |
3fh7 | 2.05 | 2,010 | 25P | A | 612 | kd | = | 25 | nM | -7.60206 | MOAD | Kd=25.0nM | P09960 | Leukotriene A-4 hydrolase | O=C([O-])CCC[N@H+]1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1 | 389.879 | 2.0885 | 63.03 | 9 | 27 | 1 | 4 | 0.712942 |
3fh8 | 1.67 | 2,010 | 27P | A | 611 | ic50 | = | 180 | nM | -6.744727 | MOAD | ic50=180.0nM | P09960 | Leukotriene A-4 hydrolase | c1ccc(Cc2ccc(OCC[NH+]3CCCC3)cc2)cc1 | 282.407 | 2.3349 | 13.67 | 6 | 21 | 1 | 1 | 0.858373 |
3fhb | 2.3 | 2,009 | GAB | A | 601 | kd | > | 2 | uM | -5.69897 | MOAD | Kd>2.0uM | Q9Y6F1 | Poly [ADP-ribose] polymerase 3 | Nc1cccc(C(=O)[O-])c1 | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
3fhe | 2.16 | 2,010 | 28P | A | 612 | kd | = | 350 | nM | -6.455932 | BindingDB | IC50=6.0nM,Kd=350nM,Ki=3.0nM | P09960 | Leukotriene A-4 hydrolase | C[N@@H+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[O-] | 327.424 | 0.701 | 53.8 | 10 | 24 | 1 | 3 | 0.653794 |
3fhr | 1.9 | 2,009 | P4O | A | 1 | ic50 | = | 210 | nM | -6.677781 | BindingDB | IC50=210nM | Q16644 | MAP kinase-activated protein kinase 3 | O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21 | 340.386 | 3.5778 | 70.67 | 2 | 26 | 2 | 3 | 0.585844 |
3fi3 | 2.2 | 2,009 | JK2 | A | 600 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P53779 | Mitogen-activated protein kinase 10 | COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc(OC)c1OC | 512.541 | 6.1863 | 86.64 | 8 | 38 | 2 | 7 | 0.258006 |
3fj6 | 1.8 | 2,009 | CIH | A | 399 | ic50 | = | 0.022 | uM | -7.657577 | MOAD | ic50=0.022uM | Q02127 | Dihydroorotate dehydrogenase | C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1 | 347.201 | 4.95448 | 73.12 | 3 | 23 | 2 | 3 | 0.468458 |
3fjg | 2.2 | 2,009 | 3PG | D | 301 | kd | = | 187 | uM | -3.728158 | MOAD | Kd=187.0uM | Q0PBL7 | Major antigenic peptide PEB3 | O=C([O-])[C@H](O)COP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
3fjg | 2.2 | 2,009 | 3PG | C | 301 | kd | = | 187 | uM | -3.728158 | MOAD | Kd=187.0uM | Q0PBL7,Q0PBL7 | Major antigenic peptide PEB3,Major antigenic peptide PEB3 | O=C([O-])[C@H](O)COP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
3fjg | 2.2 | 2,009 | 3PG | B | 301 | kd | = | 187 | uM | -3.728158 | MOAD | Kd=187.0uM | Q0PBL7,Q0PBL7 | Major antigenic peptide PEB3,Major antigenic peptide PEB3 | O=C([O-])[C@H](O)COP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
3fjg | 2.2 | 2,009 | 3PG | A | 301 | kd | = | 187 | uM | -3.728158 | MOAD | Kd=187.0uM | Q0PBL7,Q0PBL7 | Major antigenic peptide PEB3,Major antigenic peptide PEB3 | O=C([O-])[C@H](O)COP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
3fjl | 1.9 | 2,009 | CJH | A | 399 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | Q02127 | Dihydroorotate dehydrogenase | CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(/C)O)cc2)c1 | 322.364 | 4.04638 | 82.35 | 5 | 24 | 2 | 4 | 0.49414 |
3fjx | 1.75 | 2,009 | S3P | A | 428 | kd | = | 7,000 | nM | -5.154902 | BindingDB | Kd=7000nM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1 | 251.107 | -3.9979 | 153.01 | 3 | 16 | 2 | 8 | 0.480873 |
3fjz | 1.7 | 2,009 | GPF | A | 429 | ki | = | 90 | uM | -4.045757 | MOAD | Ki=90.0uM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C[NH2+]CP(=O)([O-])[O-] | 167.057 | -4.8291 | 119.93 | 4 | 10 | 1 | 5 | 0.420807 |
3fk0 | 1.7 | 2,009 | S3P | A | 428 | kd | = | 7,000 | nM | -5.154902 | BindingDB | Kd=7000nM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1 | 251.107 | -3.9979 | 153.01 | 3 | 16 | 2 | 8 | 0.480873 |
3fk1 | 1.7 | 2,009 | GPF | A | 429 | ki | = | 2,420 | uM | -2.616185 | MOAD | Ki=2420.0uM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C[NH2+]CP(=O)([O-])[O-] | 167.057 | -4.8291 | 119.93 | 4 | 10 | 1 | 5 | 0.420807 |
3fk7 | 2.06 | 2,009 | 4DM | A | 210 | kd | = | 0.75 | nM | -9.124939 | MOAD | Kd=0.75nM | null | null | Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]1C2 | 382.348 | -0.28198 | 160.98 | 1 | 28 | 4 | 7 | 0.389358 |
3fk7 | 2.06 | 2,009 | 4DM | B | 210 | kd | = | 0.75 | nM | -9.124939 | MOAD | Kd=0.75nM | null | null | Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]1C2 | 382.348 | -0.28198 | 160.98 | 1 | 28 | 4 | 7 | 0.389358 |
3fkl | 2.0 | 2,009 | FKL | A | 361 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.900000nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O | 433.512 | 2.78702 | 98.14 | 5 | 32 | 2 | 7 | 0.642152 |
3fkt | 1.9 | 2,009 | SII | A | 406 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | P56817 | Beta-secretase 1 | CC(=O)Nc1ccc(C[N@H+]2CC[C@@]3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1 | 492.619 | 3.6626 | 78.24 | 5 | 36 | 3 | 3 | 0.596221 |
3fl8 | 2.2881 | 2,009 | RAR | E | 200 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | Q81R22 | Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3fl8 | 2.2881 | 2,009 | RAR | A | 200 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | Q81R22 | Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3fl8 | 2.2881 | 2,009 | RAR | B | 200 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3fl8 | 2.2881 | 2,009 | RAR | D | 200 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | Q81R22 | Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3fl8 | 2.2881 | 2,009 | RAR | G | 200 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3fl8 | 2.2881 | 2,009 | RAR | F | 200 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | Q81R22 | Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3fl8 | 2.2881 | 2,009 | RAR | C | 200 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3fl8 | 2.2881 | 2,009 | RAR | H | 200 | ic50 | = | 54 | nM | -7.267606 | MOAD | ic50=54.0nM | Q81R22,Q81R22 | Dihydrofolate reductase,Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3fl9 | 2.4 | 2,009 | TOP | C | 200 | ic50 | = | 77.2 | mM | -1.112383 | MOAD | ic50=77.2mM | Q81R22 | dihydrofolate reductase (DHFR) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fl9 | 2.4 | 2,009 | TOP | D | 200 | ic50 | = | 77.2 | mM | -1.112383 | MOAD | ic50=77.2mM | Q81R22,Q81R22 | dihydrofolate reductase (DHFR),dihydrofolate reductase (DHFR) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fl9 | 2.4 | 2,009 | TOP | E | 200 | ic50 | = | 77.2 | mM | -1.112383 | MOAD | ic50=77.2mM | Q81R22 | dihydrofolate reductase (DHFR) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fl9 | 2.4 | 2,009 | TOP | F | 200 | ic50 | = | 77.2 | mM | -1.112383 | MOAD | ic50=77.2mM | Q81R22,Q81R22 | dihydrofolate reductase (DHFR),dihydrofolate reductase (DHFR) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fl9 | 2.4 | 2,009 | TOP | G | 200 | ic50 | = | 77.2 | mM | -1.112383 | MOAD | ic50=77.2mM | Q81R22 | dihydrofolate reductase (DHFR) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fl9 | 2.4 | 2,009 | TOP | H | 200 | ic50 | = | 77.2 | mM | -1.112383 | MOAD | ic50=77.2mM | Q81R22 | dihydrofolate reductase (DHFR) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fl9 | 2.4 | 2,009 | TOP | A | 200 | ic50 | = | 77.2 | mM | -1.112383 | MOAD | ic50=77.2mM | Q81R22 | dihydrofolate reductase (DHFR) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fl9 | 2.4 | 2,009 | TOP | B | 200 | ic50 | = | 77.2 | mM | -1.112383 | MOAD | ic50=77.2mM | Q81R22 | dihydrofolate reductase (DHFR) | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
3fli | 2.0 | 2,009 | 33Y | A | 1 | ec50 | = | 4 | nM | -8.39794 | BindingDB | EC50=4nM | Q96RI1 | Bile acid receptor | CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21 | 438.474 | 5.1722 | 62.4 | 3 | 32 | 1 | 3 | 0.573971 |
3fln | 1.9 | 2,009 | 3FN | C | 361 | kd | = | 0.2 | nM | -9.69897 | BindingDB | Kd=0.2nM,IC50=10nM | Q16539 | Mitogen-activated protein kinase 14 | Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 | 388.374 | 2.9899 | 78.27 | 4 | 28 | 1 | 7 | 0.740427 |
3flq | 1.9 | 2,009 | 891 | A | 361 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | Q16539 | Mitogen-activated protein kinase 14 | C[C@@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 | 424.429 | 2.244 | 103.18 | 6 | 29 | 1 | 8 | 0.647294 |
3fls | 2.3 | 2,009 | FLS | A | 361 | kd | = | 1.2 | nM | -8.920819 | BindingDB | IC50=5nM,Kd=1.2nM | Q16539 | Mitogen-activated protein kinase 14 | C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 | 424.429 | 2.244 | 103.18 | 6 | 29 | 1 | 8 | 0.647294 |
3flw | 2.1 | 2,009 | FLW | A | 361 | kd | = | 1.3 | nM | -8.886057 | BindingDB | IC50=14nM,Kd=1.3nM | Q16539 | Mitogen-activated protein kinase 14 | Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21 | 406.389 | 1.9443 | 109.5 | 8 | 29 | 3 | 8 | 0.524504 |
3fly | 1.8 | 2,009 | FLY | A | 361 | ic50 | = | 4 | nM | -8.39794 | BindingDB | IC50=4nM | Q16539 | Mitogen-activated protein kinase 14 | CC(C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 | 346.337 | 3.2193 | 69.04 | 4 | 25 | 1 | 6 | 0.785486 |
3flz | 2.23 | 2,009 | FLZ | A | 361 | ic50 | = | 106 | nM | -6.974694 | BindingDB | IC50=106nM | Q16539 | Mitogen-activated protein kinase 14 | Cn1c(=O)c(Oc2ccccc2)cc2cnc(NC3CCOCC3)nc21 | 352.394 | 2.7117 | 78.27 | 4 | 26 | 1 | 7 | 0.777792 |
3fmh | 1.9 | 2,009 | 533 | A | 361 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11nM | Q16539 | Mitogen-activated protein kinase 14 | C[C@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 | 414.376 | 1.8861 | 112.64 | 6 | 30 | 1 | 10 | 0.508998 |
3fmk | 1.7 | 2,009 | FMK | A | 361 | ic50 | = | 2 | nM | -8.69897 | BindingDB | IC50=2.0nM | Q16539 | Mitogen-activated protein kinase 14 | C[C@@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 | 414.376 | 1.8861 | 112.64 | 6 | 30 | 1 | 10 | 0.508998 |
3fmz | 2.9 | 2,009 | 2T1 | A | 184 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | P02753 | Retinol-binding protein 4 | O=C([O-])c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 | 391.369 | 3.4804 | 72.47 | 3 | 28 | 1 | 3 | 0.870787 |
3fmz | 2.9 | 2,009 | 2T1 | B | 184 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | P02753 | Retinol-binding protein 4 | O=C([O-])c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 | 391.369 | 3.4804 | 72.47 | 3 | 28 | 1 | 3 | 0.870787 |
3fne | 1.98 | 2,009 | 8PC | A | 400 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cc2ccccn2)ccc1Oc1ccc(Cl)cc1Cl | 346.213 | 5.4771 | 42.35 | 4 | 23 | 1 | 3 | 0.680414 |
3fne | 1.98 | 2,009 | 8PC | B | 410 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cc2ccccn2)ccc1Oc1ccc(Cl)cc1Cl | 346.213 | 5.4771 | 42.35 | 4 | 23 | 1 | 3 | 0.680414 |
3fne | 1.98 | 2,009 | 8PC | C | 420 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cc2ccccn2)ccc1Oc1ccc(Cl)cc1Cl | 346.213 | 5.4771 | 42.35 | 4 | 23 | 1 | 3 | 0.680414 |
3fne | 1.98 | 2,009 | 8PC | D | 430 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cc2ccccn2)ccc1Oc1ccc(Cl)cc1Cl | 346.213 | 5.4771 | 42.35 | 4 | 23 | 1 | 3 | 0.680414 |
3fnf | 2.3 | 2,009 | JPM | C | 420 | ic50 | = | 51 | nM | -7.29243 | MOAD | ic50=51.0nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | Oc1cc(Cc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl | 345.225 | 6.0821 | 29.46 | 4 | 23 | 1 | 2 | 0.620653 |
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