Structure of PDB 3hm1 Chain B Binding Site BS02 |
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| Ligand ID | J3Z |
| InChI | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 |
| InChIKey | DNXHEGUUPJUMQT-CBZIJGRNSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.6.1 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O | | CACTVS 3.352 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O | | CACTVS 3.352 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CCC2=O | | OpenEye OEToolkits 1.6.1 | CC12CCC3c4ccc(cc4CCC3C1CCC2=O)O |
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| Formula | C18 H22 O2 |
| Name | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one;
Estrone |
| ChEMBL | CHEMBL1405 |
| DrugBank | DB00655 |
| ZINC | ZINC000013509425
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| PDB chain | 3hm1 Chain B Residue 1
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| PDB | 3hm1 Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one) |
| Resolution | 2.33 Å |
Binding residue
(original residue number in PDB) | L346 E353 F404 G521 L525 |
Binding residue
(residue number reindexed from 1) | L44 E51 F102 G210 L214 |
| Annotation score | 1  |
| Binding affinity | BindingDB: EC50=166nM,IC50=210nM |
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| Enzyme Commision number |
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