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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5s7t | 1.3 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7u | 1.59 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7u | 1.59 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7u | 1.59 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7u | 1.59 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7v | 1.31 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7v | 1.31 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7v | 1.31 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7v | 1.31 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7w | 1.33 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7w | 1.33 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7w | 1.33 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7w | 1.33 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7x | 1.3 | 2,021 | LU8 | A | 509 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7x | 1.3 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7x | 1.3 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7x | 1.3 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7y | 1.37 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7y | 1.37 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7y | 1.37 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7y | 1.37 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7z | 1.3 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7z | 1.3 | 2,021 | LU8 | A | 509 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7z | 1.3 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s7z | 1.3 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s80 | 1.67 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s80 | 1.67 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s80 | 1.67 | 2,021 | LU8 | A | 509 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s80 | 1.67 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s81 | 1.43 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s81 | 1.43 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s81 | 1.43 | 2,021 | LU8 | A | 509 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s81 | 1.43 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s82 | 1.71 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s82 | 1.71 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s83 | 1.33 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s83 | 1.33 | 2,021 | LU8 | A | 509 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s83 | 1.33 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s83 | 1.33 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s84 | 1.35 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s84 | 1.35 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s84 | 1.35 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s84 | 1.35 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s85 | 1.33 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s85 | 1.33 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s85 | 1.33 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s85 | 1.33 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s86 | 1.31 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s86 | 1.31 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s86 | 1.31 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s86 | 1.31 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s87 | 1.3 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s87 | 1.3 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s87 | 1.3 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s87 | 1.3 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s88 | 1.31 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s88 | 1.31 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s88 | 1.31 | 2,021 | LU8 | A | 506 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s88 | 1.31 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s89 | 1.3 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s89 | 1.3 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s89 | 1.3 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s89 | 1.3 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s8a | 1.3 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s8a | 1.3 | 2,021 | LU8 | A | 509 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s8a | 1.3 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s8a | 1.3 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s8b | 1.64 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s8b | 1.64 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s8b | 1.64 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s8b | 1.64 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s9k | 1.35 | 2,021 | LU8 | A | 507 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s9k | 1.35 | 2,021 | LU8 | A | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s9k | 1.35 | 2,021 | LU8 | A | 508 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s9k | 1.35 | 2,021 | LU8 | B | 501 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | Q04771 | Activin receptor type-1 | COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC | 433.572 | 4.14192 | 45.02 | 6 | 32 | 1 | 4 | 0.634634 |
5s9p | 2.1 | 2,021 | YW4 | A | 301 | ic50 | <= | 50 | nM | -7.30103 | BindingDB | IC50=<50nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1 | 453.542 | 5.44094 | 94.28 | 5 | 34 | 2 | 5 | 0.370402 |
5s9p | 2.1 | 2,021 | YW4 | B | 301 | ic50 | <= | 50 | nM | -7.30103 | BindingDB | IC50=<50nM | O60885,O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4,Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1 | 453.542 | 5.44094 | 94.28 | 5 | 34 | 2 | 5 | 0.370402 |
5s9p | 2.1 | 2,021 | YW4 | D | 301 | ic50 | <= | 50 | nM | -7.30103 | BindingDB | IC50=<50nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1 | 453.542 | 5.44094 | 94.28 | 5 | 34 | 2 | 5 | 0.370402 |
5s9p | 2.1 | 2,021 | YW4 | E | 301 | ic50 | <= | 50 | nM | -7.30103 | BindingDB | IC50=<50nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(Cc3ccccc3)c2c1 | 453.542 | 5.44094 | 94.28 | 5 | 34 | 2 | 5 | 0.370402 |
5s9r | 1.85 | 2,021 | YWA | A | 301 | ic50 | <= | 5 | nM | -8.30103 | BindingDB | IC50=<5nM | O60885 | Bromodomain-containing protein 4 | Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 | 495.627 | 5.53682 | 77.99 | 5 | 37 | 1 | 7 | 0.346547 |
5std | 1.95 | 1,999 | UNN | A | 175 | ki | = | 32 | pM | -10.49485 | MOAD | Ki=32.0pM | P56221,P56221 | Scytalone dehydratase,Scytalone dehydratase | C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c1ccccc1)c1ccccc1 | 375.422 | 5.5405 | 37.81 | 5 | 28 | 1 | 3 | 0.497587 |
5std | 1.95 | 1,999 | UNN | B | 173 | ki | = | 32 | pM | -10.49485 | MOAD | Ki=32.0pM | P56221,P56221 | Scytalone dehydratase,Scytalone dehydratase | C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c1ccccc1)c1ccccc1 | 375.422 | 5.5405 | 37.81 | 5 | 28 | 1 | 3 | 0.497587 |
5std | 1.95 | 1,999 | UNN | C | 174 | ki | = | 32 | pM | -10.49485 | MOAD | Ki=32.0pM | P56221,P56221 | Scytalone dehydratase,Scytalone dehydratase | C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c1ccccc1)c1ccccc1 | 375.422 | 5.5405 | 37.81 | 5 | 28 | 1 | 3 | 0.497587 |
5sun | 2.477 | 2,017 | 70Q | A | 502 | ic50 | = | 0.59 | uM | -6.229148 | MOAD | ic50=0.59uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CN(C)S(=O)(=O)c1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 | 462.531 | 2.9474 | 101.37 | 6 | 33 | 1 | 6 | 0.474786 |
5sun | 2.477 | 2,017 | 70Q | B | 502 | ic50 | = | 0.59 | uM | -6.229148 | MOAD | ic50=0.59uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CN(C)S(=O)(=O)c1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 | 462.531 | 2.9474 | 101.37 | 6 | 33 | 1 | 6 | 0.474786 |
5svf | 2.34 | 2,017 | 70P | A | 502 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2)n1 | 326.4 | 3.6309 | 67.35 | 5 | 24 | 1 | 5 | 0.908515 |
5svf | 2.34 | 2,017 | 70P | B | 502 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2)n1 | 326.4 | 3.6309 | 67.35 | 5 | 24 | 1 | 5 | 0.908515 |
5svf | 2.34 | 2,017 | 70P | C | 502 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2)n1 | 326.4 | 3.6309 | 67.35 | 5 | 24 | 1 | 5 | 0.908515 |
5svf | 2.34 | 2,017 | 70P | D | 502 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2)n1 | 326.4 | 3.6309 | 67.35 | 5 | 24 | 1 | 5 | 0.908515 |
5svk | 2.773 | 2,016 | ATP | A | 401 | ec50 | = | 340 | nM | -6.468521 | BindingDB | EC50=340nM | P56373 | P2X purinoceptor 3 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5svk | 2.773 | 2,016 | ATP | B | 401 | ec50 | = | 340 | nM | -6.468521 | BindingDB | EC50=340nM | P56373 | P2X purinoceptor 3 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5svm | 3.093 | 2,016 | 6AT | A | 404 | ki | = | 8.2 | nM | -8.086186 | BindingDB | Ki=8.2nM,EC50=350nM | P56373 | P2X purinoceptor 3 | CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1 | 549.244 | -3.4351 | 290.45 | 9 | 33 | 3 | 19 | 0.155631 |
5svp | 3.298 | 2,016 | 6AT | A | 404 | ki | = | 8.2 | nM | -8.086186 | BindingDB | Ki=8.2nM,EC50=350nM | P56373 | P2X purinoceptor 3 | CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1 | 549.244 | -3.4351 | 290.45 | 9 | 33 | 3 | 19 | 0.155631 |
5svr | 3.13 | 2,016 | 71C | A | 405 | ki | = | 10.8 | nM | -7.966576 | BindingDB | IC50=220nM,Ki=10.8nM | P56373 | P2X purinoceptor 3 | O=C([O-])c1cc(C(=O)[O-])c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)[O-] | 562.554 | 2.2894 | 149.93 | 9 | 42 | 0 | 8 | 0.301569 |
5sxn | 2.1 | 2,016 | 74U | A | 403 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | P00797 | Renin | c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1 | 301.349 | 4.5019 | 50.95 | 4 | 23 | 1 | 4 | 0.602629 |
5sy2 | 2.25 | 2,016 | 74V | A | 402 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | P00797 | Renin | CCN(C(=O)c1cnc(C)nc1NCc1ccco1)[C@H]1CCC[NH2+]C1 | 344.439 | 1.17802 | 87.87 | 6 | 25 | 2 | 5 | 0.821456 |
5sy2 | 2.25 | 2,016 | 74V | B | 402 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | P00797 | Renin | CCN(C(=O)c1cnc(C)nc1NCc1ccco1)[C@H]1CCC[NH2+]C1 | 344.439 | 1.17802 | 87.87 | 6 | 25 | 2 | 5 | 0.821456 |
5sy3 | 2.3 | 2,016 | 74Z | A | 402 | ic50 | = | 43 | uM | -4.366532 | MOAD | ic50=43.0uM | P00797 | Renin | c1coc(CNc2ncnc3sc4c(c23)CCCC4)c1 | 285.372 | 3.7752 | 50.95 | 3 | 20 | 1 | 5 | 0.795448 |
5sym | 1.55 | 2,016 | 71Q | A | 301 | ki | = | 280 | nM | -6.552842 | MOAD | Ki=280.0nM | O75608,O75608 | Acyl-protein thioesterase 1,Acyl-protein thioesterase 1 | O=C(C[NH+]1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl | 416.807 | 1.9312 | 66.99 | 4 | 28 | 2 | 3 | 0.800113 |
5sym | 1.55 | 2,016 | 71Q | B | 301 | ki | = | 280 | nM | -6.552842 | MOAD | Ki=280.0nM | O75608,O75608 | Acyl-protein thioesterase 1,Acyl-protein thioesterase 1 | O=C(C[NH+]1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl | 416.807 | 1.9312 | 66.99 | 4 | 28 | 2 | 3 | 0.800113 |
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