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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3etd | 2.5 | 2,009 | B1T | F | 552 | ic50 | = | 4.8 | uM | -5.318759 | MOAD | ic50=4.8uM | P00366,P00366,P00366,P00366 | GLUD1 protein,GLUD1 protein,GLUD1 protein,GLUD1 protein | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 356.057 | 5.8626 | 40.46 | 2 | 19 | 2 | 3 | 0.707921 |
3etg | 2.5 | 2,009 | GWD | F | 552 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P00366,P00366,P00366,P00366 | Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase | O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1 | 520.946 | 5.0145 | 49.33 | 1 | 21 | 2 | 2 | 0.40994 |
3etg | 2.5 | 2,009 | GWD | E | 552 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P00366,P00366,P00366,P00366 | Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase | O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1 | 520.946 | 5.0145 | 49.33 | 1 | 21 | 2 | 2 | 0.40994 |
3etg | 2.5 | 2,009 | GWD | B | 552 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P00366,P00366,P00366,P00366 | Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase | O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1 | 520.946 | 5.0145 | 49.33 | 1 | 21 | 2 | 2 | 0.40994 |
3etg | 2.5 | 2,009 | GWD | C | 552 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P00366,P00366,P00366 | Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase | O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1 | 520.946 | 5.0145 | 49.33 | 1 | 21 | 2 | 2 | 0.40994 |
3etg | 2.5 | 2,009 | GWD | D | 552 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P00366,P00366,P00366,P00366 | Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase | O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1 | 520.946 | 5.0145 | 49.33 | 1 | 21 | 2 | 2 | 0.40994 |
3etg | 2.5 | 2,009 | GWD | A | 552 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P00366,P00366,P00366 | Glutamate dehydrogenase,Glutamate dehydrogenase,Glutamate dehydrogenase | O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1 | 520.946 | 5.0145 | 49.33 | 1 | 21 | 2 | 2 | 0.40994 |
3etq | 1.9 | 2,009 | CMP | A | 1 | kd | = | 920 | nM | -6.036212 | BioLiP | Kd=920+-240nM (19525958) | O88703,O88703 | Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2,Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
3etq | 1.9 | 2,009 | CMP | B | 1 | kd | = | 920 | nM | -6.036212 | BioLiP | Kd=920+-240nM (19525958) | O88703 | Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
3euf | 1.9 | 2,009 | BAU | A | 400 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM | Q16831,Q16831 | Uridine phosphorylase 1,Uridine phosphorylase 1 | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
3euf | 1.9 | 2,009 | BAU | B | 400 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM | Q16831,Q16831 | Uridine phosphorylase 1,Uridine phosphorylase 1 | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
3euf | 1.9 | 2,009 | BAU | C | 400 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM | Q16831,Q16831,Q16831 | Uridine phosphorylase 1,Uridine phosphorylase 1,Uridine phosphorylase 1 | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
3euf | 1.9 | 2,009 | BAU | D | 400 | kd | = | 1,200 | nM | -5.920819 | BindingDB | Kd=1200nM | Q16831,Q16831 | Uridine phosphorylase 1,Uridine phosphorylase 1 | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 | 276.292 | 0.0938 | 84.32 | 6 | 20 | 2 | 5 | 0.732553 |
3ewc | 2.11 | 2,009 | MCF | A | 373 | ki | = | 20 | nM | -7.69897 | MOAD | Ki=20.0nM | A5KE01 | Adenosine deaminase | CSC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)[C@H](O)[C@@H]1O | 315.375 | -2.7577 | 113.74 | 3 | 21 | 5 | 8 | 0.410591 |
3ewd | 1.9 | 2,009 | MCF | A | 372 | ki | = | 4,100 | nM | -5.387216 | MOAD | Ki=4100.0nM | A5KE01 | Adenosine deaminase | CSC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)[C@H](O)[C@@H]1O | 315.375 | -2.7577 | 113.74 | 3 | 21 | 5 | 8 | 0.410591 |
3ewh | 1.6 | 2,009 | K11 | A | 1 | ic50 | = | 69 | nM | -7.161151 | MOAD | ic50=69.0nM | P35968 | vascular endothelial growth factor receptor 2 | CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1 | 527.51 | 7.1645 | 100.64 | 6 | 39 | 3 | 7 | 0.211201 |
3ewj | 1.8 | 2,008 | 642 | B | 1 | ki | = | 143 | nM | -6.844664 | MOAD | Ki=143.0nM | P78536 | ADAM 17 | O=C([O-])[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O | 463.513 | 3.798 | 91.35 | 6 | 35 | 1 | 5 | 0.469742 |
3ewz | 1.4 | 2,009 | CNU | B | 481 | ic50 | = | 79 | uM | -4.102373 | MOAD | ic50=79.0uM | P11172,P11172,P11172 | Orotidine-5'-phosphate decarboxylase,Orotidine-5'-phosphate decarboxylase,Orotidine-5'-phosphate decarboxylase | N#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
3ewz | 1.4 | 2,009 | CNU | B | 484 | ic50 | = | 79 | uM | -4.102373 | MOAD | ic50=79.0uM | P11172,P11172,P11172 | Orotidine-5'-phosphate decarboxylase,Orotidine-5'-phosphate decarboxylase,Orotidine-5'-phosphate decarboxylase | N#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
3ewz | 1.4 | 2,009 | CNU | B | 483 | ic50 | = | 79 | uM | -4.102373 | MOAD | ic50=79.0uM | P11172,P11172 | Orotidine-5'-phosphate decarboxylase,Orotidine-5'-phosphate decarboxylase | N#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
3ewz | 1.4 | 2,009 | CNU | B | 482 | ic50 | = | 79 | uM | -4.102373 | MOAD | ic50=79.0uM | P11172,P11172 | Orotidine-5'-phosphate decarboxylase,Orotidine-5'-phosphate decarboxylase | N#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
3ex2 | 1.55 | 2,009 | 6CN | A | 481 | ic50 | ~ | 200 | uM | -3.69897 | MOAD | ic50~200.0uM | P11172,P11172 | Orotidine-5'-phosphate decarboxylase,Orotidine-5'-phosphate decarboxylase | N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
3ex2 | 1.55 | 2,009 | 6CN | B | 481 | ic50 | ~ | 200 | uM | -3.69897 | MOAD | ic50~200.0uM | P11172,P11172 | Orotidine-5'-phosphate decarboxylase,Orotidine-5'-phosphate decarboxylase | N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 347.176 | -4.12722 | 200.76 | 4 | 23 | 3 | 11 | 0.448931 |
3exo | 2.1 | 2,009 | 5MS | A | 453 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | P56817 | Beta-secretase 1 | Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O | 354.435 | 3.56712 | 83.98 | 5 | 25 | 2 | 5 | 0.731682 |
3ey4 | 3.0 | 2,008 | 352 | A | 601 | ki | = | 35 | nM | -7.455932 | BindingDB | Ki=35nM,IC50=34nM | P28845,P28845 | 11-beta-Hydroxysteroid Dehydrogenase 1,11-beta-Hydroxysteroid Dehydrogenase 1 | C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1 | 310.394 | 2.6353 | 61.69 | 3 | 21 | 2 | 4 | 0.900774 |
3ey4 | 3.0 | 2,008 | 352 | B | 603 | ki | = | 35 | nM | -7.455932 | BindingDB | Ki=35nM,IC50=34nM | P28845,P28845,P28845 | 11-beta-Hydroxysteroid Dehydrogenase 1,11-beta-Hydroxysteroid Dehydrogenase 1,11-beta-Hydroxysteroid Dehydrogenase 1 | C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1 | 310.394 | 2.6353 | 61.69 | 3 | 21 | 2 | 4 | 0.900774 |
3ey4 | 3.0 | 2,008 | 352 | C | 602 | ki | = | 35 | nM | -7.455932 | BindingDB | Ki=35nM,IC50=34nM | P28845,P28845 | 11-beta-Hydroxysteroid Dehydrogenase 1,11-beta-Hydroxysteroid Dehydrogenase 1 | C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1 | 310.394 | 2.6353 | 61.69 | 3 | 21 | 2 | 4 | 0.900774 |
3ey4 | 3.0 | 2,008 | 352 | D | 604 | ki | = | 35 | nM | -7.455932 | BindingDB | Ki=35nM,IC50=34nM | P28845,P28845 | 11-beta-Hydroxysteroid Dehydrogenase 1,11-beta-Hydroxysteroid Dehydrogenase 1 | C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1 | 310.394 | 2.6353 | 61.69 | 3 | 21 | 2 | 4 | 0.900774 |
3eyg | 1.9 | 2,009 | MI1 | A | 1 | ic50 | = | 1.6 | nM | -8.79588 | MOAD | ic50=1.6nM | P23458 | Tyrosine-protein kinase | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 312.377 | 1.54478 | 88.91 | 3 | 23 | 1 | 5 | 0.928451 |
3eyh | 2.0 | 2,009 | IZA | A | 2001 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | P23458 | Tyrosine-protein kinase | CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1 | 309.344 | 3.9942 | 61.54 | 0 | 23 | 2 | 2 | 0.482368 |
3eyl | 3.0 | 2,008 | SMK | A | 600 | ic50 | = | 86 | nM | -7.065502 | BindingDB | IC50=86nM | P98170 | Baculoviral IAP repeat-containing protein 4 | CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 | 507.679 | 0.7991 | 133.79 | 9 | 37 | 4 | 3 | 0.39995 |
3eyl | 3.0 | 2,008 | SMK | B | 600 | ic50 | = | 86 | nM | -7.065502 | BindingDB | IC50=86nM | P98170 | Baculoviral IAP repeat-containing protein 4 | CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 | 507.679 | 0.7991 | 133.79 | 9 | 37 | 4 | 3 | 0.39995 |
3ezr | 1.9 | 2,009 | EZR | A | 300 | ic50 | = | 10,000 | nM | -5 | BindingDB | IC50=10000nM | P24941 | Cell division protein kinase 2 | COc1cc(N)ccc1-c1ccc2c(-c3nc4c(N5CC[NH+](C)CC5)cccc4[nH]3)n[nH]c2c1 | 454.558 | 2.6987 | 100.29 | 4 | 34 | 4 | 5 | 0.313033 |
3ezr | 1.9 | 2,009 | EZR | A | 301 | ic50 | = | 10,000 | nM | -5 | BindingDB | IC50=10000nM | P24941 | Cell division protein kinase 2 | COc1cc(N)ccc1-c1ccc2c(-c3nc4c(N5CC[NH+](C)CC5)cccc4[nH]3)n[nH]c2c1 | 454.558 | 2.6987 | 100.29 | 4 | 34 | 4 | 5 | 0.313033 |
3f0b | 2.1 | 2,009 | 53R | X | 158 | ic50 | = | 0.061 | uM | -7.21467 | MOAD | ic50=0.061uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
3f0q | 2.08 | 2,009 | 52V | X | 158 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | COc1cc(-c2c(C)cccc2C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 386.499 | 4.39706 | 87.05 | 3 | 29 | 2 | 5 | 0.651724 |
3f0r | 2.54 | 2,008 | TSN | A | 800 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41 | Histone deacetylase 8 | 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 |
3f0r | 2.54 | 2,008 | TSN | A | 801 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41 | Histone deacetylase 8 | 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 |
3f0r | 2.54 | 2,008 | TSN | B | 805 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | 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 |
3f0r | 2.54 | 2,008 | TSN | B | 804 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | 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 |
3f0r | 2.54 | 2,008 | TSN | C | 803 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41 | Histone deacetylase 8 | 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 |
3f0r | 2.54 | 2,008 | TSN | C | 802 | kd | = | 390 | nM | -6.408935 | BindingDB | IC50=90nM,Ki=45nM,Kd=3.9e+2nM | Q9BY41 | Histone deacetylase 8 | 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 |
3f0u | 1.6 | 2,009 | 53R | X | 158 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | Q2YY41 | Trimethoprim-sensitive dihydrofolate reductase | COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 358.445 | 3.78022 | 87.05 | 3 | 27 | 2 | 5 | 0.695865 |
3f15 | 1.7 | 2,008 | HS1 | A | 0 | kd | = | 7.88 | nM | -8.103474 | MOAD | Kd=7.88nM | P39900 | Macrophage metalloelastase | COc1ccc(S(=O)(=O)N(CC(=O)N=O)C[C@H](O)CO)cc1 | 332.334 | -0.6679 | 133.57 | 8 | 22 | 2 | 7 | 0.603062 |
3f16 | 1.16 | 2,008 | HS3 | A | 0 | kd | = | 5.91 | nM | -8.228413 | MOAD | Kd=5.91nM | P39900 | Macrophage metalloelastase | COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)N=O)cc1 | 288.281 | -0.3726 | 122.13 | 6 | 19 | 2 | 6 | 0.688372 |
3f17 | 1.1 | 2,008 | HS4 | A | 0 | kd | = | 2.36 | nM | -8.627088 | MOAD | Kd=2.36nM | P39900 | Macrophage metalloelastase | O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO | 306.343 | 1.1373 | 95.5 | 5 | 21 | 3 | 4 | 0.569938 |
3f18 | 1.13 | 2,008 | HS5 | A | 0 | kd | = | 39.5 | nM | -7.403403 | MOAD | Kd=39.5nM | P39900 | Macrophage metalloelastase | O=NC(=O)CN(CCO)S(=O)(=O)c1ccc(F)cc1 | 290.272 | 0.1017 | 104.11 | 6 | 19 | 1 | 5 | 0.748252 |
3f19 | 1.13 | 2,008 | HS6 | A | 0 | kd | = | 65.1 | nM | -7.186419 | MOAD | Kd=65.1nM | P39900 | Macrophage metalloelastase | O=NC(=O)CNS(=O)(=O)c1ccc(F)cc1 | 246.219 | 0.397 | 92.67 | 4 | 16 | 1 | 4 | 0.777861 |
3f1a | 1.25 | 2,008 | HS7 | A | 0 | kd | = | 61.1 | nM | -7.213959 | MOAD | Kd=61.1nM | P39900 | Macrophage metalloelastase | O=NC(=O)CNS(=O)(=O)c1ccccc1 | 228.229 | 0.2579 | 92.67 | 4 | 15 | 1 | 4 | 0.747752 |
3f1q | 2.0 | 2,009 | BCE | A | 397 | ic50 | = | 0.117 | uM | -6.931814 | MOAD | ic50=0.117uM | Q02127 | Dihydroorotate dehydrogenase | C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1 | 278.311 | 3.64768 | 73.12 | 3 | 21 | 2 | 3 | 0.511074 |
3f2a | 1.9 | 2,009 | 985 | A | 1 | ic50 | = | 57 | nM | -7.244125 | MOAD | ic50=57.0nM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | C[N@H+]1CCCN(c2cncc(-c3cccc(/C=C/C(=O)[O-])c3)n2)CC1 | 338.411 | -0.3685 | 73.59 | 4 | 25 | 1 | 5 | 0.770401 |
3f33 | 1.7 | 2,009 | PFL | A | 2001 | kd | = | 0.46 | mM | -3.337242 | MOAD | Kd=0.46mM | P02791 | Ferritin light chain | CC(C)c1cccc(C(C)C)c1O | 178.275 | 3.639 | 20.23 | 2 | 13 | 1 | 1 | 0.732676 |
3f34 | 1.68 | 2,009 | DIE | A | 2001 | kd | = | 0.69 | mM | -3.161151 | MOAD | Kd=0.69mM | P02791 | Ferritin light chain | CCc1cccc(CC)c1O | 150.221 | 2.517 | 20.23 | 2 | 11 | 1 | 1 | 0.686425 |
3f35 | 1.92 | 2,009 | DIE | A | 2001 | kd | = | 0.69 | mM | -3.161151 | MOAD | Kd=0.69mM | P02791 | Ferritin light chain | CCc1cccc(CC)c1O | 150.221 | 2.517 | 20.23 | 2 | 11 | 1 | 1 | 0.686425 |
3f36 | 1.7 | 2,009 | IP0 | A | 2001 | kd | = | 1.3 | mM | -2.886057 | MOAD | Kd=1.3mM | P02791 | Ferritin light chain | CC(C)c1ccccc1O | 136.194 | 2.5156 | 20.23 | 1 | 10 | 1 | 1 | 0.628547 |
3f37 | 1.54 | 2,009 | 2MY | A | 2001 | kd | = | 2.4 | mM | -2.619789 | MOAD | Kd=2.4mM | P02791 | Ferritin light chain | Cc1cccc(C)c1O | 122.167 | 2.00904 | 20.23 | 0 | 9 | 1 | 1 | 0.557704 |
3f38 | 1.75 | 2,009 | 2MY | A | 2001 | kd | = | 2.4 | mM | -2.619789 | MOAD | Kd=2.4mM | P02791 | Ferritin light chain | Cc1cccc(C)c1O | 122.167 | 2.00904 | 20.23 | 0 | 9 | 1 | 1 | 0.557704 |
3f39 | 1.85 | 2,009 | IPH | A | 2001 | kd | = | 16.5 | mM | -1.782516 | MOAD | Kd=16.5mM | P02791 | Ferritin light chain | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
3f3c | 2.1 | 2,008 | PFF | A | 601 | ki | = | 950 | nM | -6.022276 | MOAD | Ki=950.0nM | O67854 | Transporter | [NH3+][C@@H](Cc1ccc(F)cc1)C(=O)[O-] | 183.182 | -1.2714 | 67.77 | 3 | 13 | 1 | 2 | 0.634401 |
3f3d | 2.3 | 2,008 | MET | A | 601 | kd | = | 69 | nM | -7.161151 | MOAD | Kd=69.0nM | O67854 | Transporter | CSCC[C@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
3f3e | 1.8 | 2,008 | LEU | A | 601 | kd | = | 20 | nM | -7.69897 | MOAD | Kd=20.0nM | O67854 | Transporter | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
3f3t | 2.5 | 2,009 | 1AU | A | 1 | kd | = | 26 | uM | -4.585027 | MOAD | Kd=26.0uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1 | 399.498 | 5.5492 | 84.97 | 3 | 30 | 3 | 4 | 0.394927 |
3f3t | 2.5 | 2,009 | 1AU | A | 534 | kd | = | 26 | uM | -4.585027 | MOAD | Kd=26.0uM | P00523,P00523 | Proto-oncogene tyrosine-protein kinase Src,Proto-oncogene tyrosine-protein kinase Src | CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1 | 399.498 | 5.5492 | 84.97 | 3 | 30 | 3 | 4 | 0.394927 |
3f3u | 2.5 | 2,009 | 1AW | A | 1 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1 | 349.438 | 4.396 | 84.97 | 3 | 26 | 3 | 4 | 0.612862 |
3f3u | 2.5 | 2,009 | 1AW | A | 534 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P00523,P00523 | Proto-oncogene tyrosine-protein kinase Src,Proto-oncogene tyrosine-protein kinase Src | CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1 | 349.438 | 4.396 | 84.97 | 3 | 26 | 3 | 4 | 0.612862 |
3f3u | 2.5 | 2,009 | 1AW | B | 1 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | P00523 | Proto-oncogene tyrosine-protein kinase Src | CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1 | 349.438 | 4.396 | 84.97 | 3 | 26 | 3 | 4 | 0.612862 |
3f3v | 2.6 | 2,009 | 1BU | A | 1 | kd | = | 73 | nM | -7.136677 | BindingDB | IC50=21nM,Kd=73nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1 | 506.614 | 6.39122 | 122.78 | 5 | 38 | 4 | 7 | 0.204849 |
3f3v | 2.6 | 2,009 | 1BU | B | 1 | kd | = | 73 | nM | -7.136677 | BindingDB | IC50=21nM,Kd=73nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1 | 506.614 | 6.39122 | 122.78 | 5 | 38 | 4 | 7 | 0.204849 |
3f3w | 2.6 | 2,009 | 1BU | A | 1 | kd | = | 73 | nM | -7.136677 | BindingDB | IC50=21nM,Kd=73nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1 | 506.614 | 6.39122 | 122.78 | 5 | 38 | 4 | 7 | 0.204849 |
3f3w | 2.6 | 2,009 | 1BU | B | 1 | kd | = | 73 | nM | -7.136677 | BindingDB | IC50=21nM,Kd=73nM | P00523 | Proto-oncogene tyrosine-protein kinase Src | Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1 | 506.614 | 6.39122 | 122.78 | 5 | 38 | 4 | 7 | 0.204849 |
3f48 | 1.9 | 2,008 | ALA | A | 601 | kd | = | 512 | nM | -6.29073 | MOAD | Kd=512.0nM | O67854 | Transporter | C[C@H]([NH3+])C(=O)[O-] | 89.094 | -2.6333 | 67.77 | 1 | 6 | 1 | 2 | 0.381491 |
3f4j | 2.15 | 2,008 | GLY | A | 601 | ki | = | 322,000 | nM | -3.492144 | MOAD | Ki=322000.0nM | O67854 | Transporter | [NH3+]CC(=O)[O-] | 75.067 | -3.0218 | 67.77 | 1 | 5 | 1 | 2 | 0.360155 |
3f4x | 1.9 | 2,009 | KLT | A | 300 | ki | = | 138 | nM | -6.860121 | MOAD | Ki=138.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl | 338.772 | 0.9242 | 109.49 | 2 | 22 | 3 | 4 | 0.75604 |
3f5l | 1.37 | 2,009 | BGC-BGC | D | 1-2 | ki | = | 0.191 | mM | -3.718967 | MOAD | Ki=0.191mM | Q75I93 | Beta-glucosidase | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
3f5l | 1.37 | 2,009 | BGC-BGC | C | 1-2 | ki | = | 0.191 | mM | -3.718967 | MOAD | Ki=0.191mM | Q75I93 | Beta-glucosidase | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
3f5x | 2.4 | 2,009 | EZV | A | 300 | ic50 | = | 1,040 | nM | -5.982967 | MOAD | ic50=1040.0nM | P24941 | Cell division protein kinase 2 | C[NH+]1CCN(c2cccc3nc(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)[nH]c23)CC1 | 424.532 | 2.6901 | 91.06 | 3 | 32 | 4 | 4 | 0.335311 |
3f5x | 2.4 | 2,009 | EZV | C | 300 | ic50 | = | 1,040 | nM | -5.982967 | MOAD | ic50=1040.0nM | P24941 | Cell division protein kinase 2 | C[NH+]1CCN(c2cccc3nc(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)[nH]c23)CC1 | 424.532 | 2.6901 | 91.06 | 3 | 32 | 4 | 4 | 0.335311 |
3f66 | 1.4 | 2,008 | IHX | A | 1 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P08581 | Hepatocyte growth factor receptor | C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1 | 389.401 | 2.3559 | 53.69 | 2 | 28 | 2 | 4 | 0.706707 |
3f66 | 1.4 | 2,008 | IHX | B | 2 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | P08581,P08581 | Hepatocyte growth factor receptor,Hepatocyte growth factor receptor | C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1 | 389.401 | 2.3559 | 53.69 | 2 | 28 | 2 | 4 | 0.706707 |
3f68 | 1.75 | 2,009 | 91U | H | 901 | ki | = | 8.7 | uM | -5.060481 | MOAD | Ki=8.7uM | P00734,P00734 | Prothrombin,Prothrombin | CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 | 433.98 | 3.4223 | 78.51 | 7 | 30 | 2 | 3 | 0.691042 |
3f7b | 2.05 | 2,009 | AG5 | A | 302 | ic50 | = | 64 | nM | -7.19382 | MOAD | ic50=64.0nM | P22748 | Carbonic anhydrase 4 | NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1 | 413.524 | 2.8527 | 102.15 | 7 | 28 | 2 | 5 | 0.620061 |
3f7b | 2.05 | 2,009 | AG5 | B | 303 | ic50 | = | 64 | nM | -7.19382 | MOAD | ic50=64.0nM | P22748,P22748 | Carbonic anhydrase 4,Carbonic anhydrase 4 | NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1 | 413.524 | 2.8527 | 102.15 | 7 | 28 | 2 | 5 | 0.620061 |
3f7u | 2.0 | 2,009 | AG4 | B | 266 | ic50 | = | 246 | nM | -6.609065 | MOAD | ic50=246.0nM | P22748 | Carbonic anhydrase 4 | COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1 | 381.479 | 1.6465 | 111.38 | 8 | 25 | 2 | 6 | 0.672645 |
3f7u | 2.0 | 2,009 | AG4 | C | 267 | ic50 | = | 246 | nM | -6.609065 | MOAD | ic50=246.0nM | P22748 | Carbonic anhydrase 4 | COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1 | 381.479 | 1.6465 | 111.38 | 8 | 25 | 2 | 6 | 0.672645 |
3f7u | 2.0 | 2,009 | AG4 | D | 268 | ic50 | = | 246 | nM | -6.609065 | MOAD | ic50=246.0nM | P22748 | Carbonic anhydrase 4 | COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1 | 381.479 | 1.6465 | 111.38 | 8 | 25 | 2 | 6 | 0.672645 |
3f7u | 2.0 | 2,009 | AG4 | A | 265 | ic50 | = | 246 | nM | -6.609065 | MOAD | ic50=246.0nM | P22748 | Carbonic anhydrase 4 | COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1 | 381.479 | 1.6465 | 111.38 | 8 | 25 | 2 | 6 | 0.672645 |
3f7z | 2.4 | 2,009 | 34O | A | 3000 | ic50 | = | 65 | nM | -7.187087 | MOAD | ic50=65.0nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F | 360.366 | 3.9053 | 66.61 | 5 | 25 | 0 | 7 | 0.639232 |
3f7z | 2.4 | 2,009 | 34O | B | 3000 | ic50 | = | 65 | nM | -7.187087 | MOAD | ic50=65.0nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F | 360.366 | 3.9053 | 66.61 | 5 | 25 | 0 | 7 | 0.639232 |
3f80 | 1.6 | 2,008 | 6HN | A | 551 | kd | = | 60 | uM | -4.221849 | MOAD | Kd=60.0uM | P05089,P05089 | Arginase-1,Arginase-1 | [NH3+][C@@H](CCCC[N+](=O)[O-])C(=O)[O-] | 176.172 | -2.2062 | 110.91 | 6 | 12 | 1 | 4 | 0.280788 |
3f80 | 1.6 | 2,008 | 6HN | A | 552 | kd | = | 60 | uM | -4.221849 | MOAD | Kd=60.0uM | P05089 | Arginase-1 | [NH3+][C@@H](CCCC[N+](=O)[O-])C(=O)[O-] | 176.172 | -2.2062 | 110.91 | 6 | 12 | 1 | 4 | 0.280788 |
3f82 | 2.5 | 2,009 | 353 | A | 2001 | ki | = | 4.6 | nM | -8.337242 | MOAD | Ki=4.6nM | P08581 | hepatocyte growth factor receptor | CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1 | 512.9 | 5.1896 | 108.47 | 7 | 36 | 2 | 7 | 0.352615 |
3f88 | 2.6 | 2,009 | 3HT | A | 999 | ic50 | = | 2.3 | nM | -8.638272 | BindingDB | IC50=2.3nM | P49841 | Glycogen synthase kinase-3 beta | COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1 | 324.365 | 3.74669 | 68.87 | 3 | 23 | 1 | 6 | 0.58132 |
3f88 | 2.6 | 2,009 | 3HT | B | 999 | ic50 | = | 2.3 | nM | -8.638272 | BindingDB | IC50=2.3nM | P49841 | Glycogen synthase kinase-3 beta | COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1 | 324.365 | 3.74669 | 68.87 | 3 | 23 | 1 | 6 | 0.58132 |
3f8c | 2.2 | 2,008 | HT1 | A | 127 | kd | = | 21 | nM | -7.677781 | MOAD | Kd=21.0nM | A2RI36 | Transcriptional regulator, PadR-like family | CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CC[NH+](C)CC6)cc5[nH]4)cc3[nH]2)cc1 | 453.57 | 3.5066 | 74.27 | 5 | 34 | 3 | 4 | 0.380824 |
3f8e | 2.0 | 2,009 | TE1 | A | 300 | ki | = | 59 | nM | -7.229148 | MOAD | Ki=59.0nM | P00918 | Carbonic anhydrase 2 | COc1cc(O)c(C=CC(=O)[O-])cc1[C@@H](O)CC(C)C | 279.312 | 1.2434 | 89.82 | 6 | 20 | 2 | 5 | 0.764684 |
3f8f | 2.2 | 2,008 | DM1 | A | 127 | kd | = | 236 | nM | -6.627088 | MOAD | Kd=236.0nM | A2RI36,A2RI36 | Transcriptional regulator, PadR-like family,Transcriptional regulator, PadR-like family | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 | 528.534 | 0.3121 | 187.46 | 4 | 38 | 5 | 10 | 0.294986 |
3f8s | 2.43 | 2,009 | PF2 | A | 900 | ic50 | = | 12.9 | nM | -7.88941 | MOAD | ic50=12.9nM | P27487 | Dipeptidyl peptidase 4 | O=C([C@@H]1C[C@H]([NH+]2CCN(c3ncccn3)CC2)C[NH2+]1)N1CCC(F)(F)C1 | 368.432 | -2.2466 | 70.38 | 3 | 26 | 2 | 4 | 0.632789 |
3f8s | 2.43 | 2,009 | PF2 | B | 900 | ic50 | = | 12.9 | nM | -7.88941 | MOAD | ic50=12.9nM | P27487 | Dipeptidyl peptidase 4 | O=C([C@@H]1C[C@H]([NH+]2CCN(c3ncccn3)CC2)C[NH2+]1)N1CCC(F)(F)C1 | 368.432 | -2.2466 | 70.38 | 3 | 26 | 2 | 4 | 0.632789 |
3f8y | 1.45 | 2,009 | DH1 | A | 187 | ki | = | 8.3 | nM | -8.080922 | MOAD | Ki=8.3nM | P00374 | Dihydrofolate reductase | COc1ccc(OCCCCC(=O)[O-])cc1Cc1cnc(N)nc1N | 345.379 | 0.5394 | 136.41 | 9 | 25 | 2 | 8 | 0.628311 |
3f8z | 2.01 | 2,009 | DH1 | A | 187 | ki | = | 66 | nM | -7.180456 | MOAD | Ki=66.0nM | P00374 | Dihydrofolate reductase | COc1ccc(OCCCCC(=O)[O-])cc1Cc1cnc(N)nc1N | 345.379 | 0.5394 | 136.41 | 9 | 25 | 2 | 8 | 0.628311 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.