Structure of PDB 1uom Chain A Binding Site BS01

Receptor Information
>1uom Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLPLYDLLLEMLDA
Ligand information
Ligand IDPTI
InChIInChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
InChIKeyFMWVCTJKLAVRPB-MUUNZHRXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCCC5)O
ACDLabs 10.04O(c1ccc(cc1)C4c2ccc(O)cc2CCN4c3ccccc3)CCN5CCCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCCC5)O
CACTVS 3.341Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4
FormulaC28 H32 N2 O2
Name2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
ChEMBL
DrugBankDB04471
ZINCZINC000005934385
PDB chain1uom Chain A Residue 1547 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1uom Estrogen Receptor Modulators: Identification and Structure-Activity Relationships of Potent Eralpha-Selective Tetrahydroisoquinoline Ligands
Resolution2.28 Å
Binding residue
(original residue number in PDB)		M343 L346 T347 A350 D351 E353 W383 L387 G521 H524 L525 A546
Binding residue
(residue number reindexed from 1)		M37 L40 T41 A44 D45 E47 W77 L81 G215 H218 L219 A231
Annotation score1
Binding affinityMOAD: ic50=19nM
PDBbind-CN: -logKd/Ki=7.72,IC50=19nM
BindingDB: IC50=19nM,EC50=16.5nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1uom, PDBe:1uom, PDBj:1uom
PDBsum1uom
PubMed12825935
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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