Structure of PDB 6iar Chain A Binding Site BS01

Receptor Information
>6iar Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TFSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDAH
Ligand information
Ligand IDH8W
InChIInChI=1S/C23H27N3O2/c1-15(2)14-26-12-11-18-19(8-9-21-20(18)13-24-25-21)23(26)17-6-3-16(4-7-17)5-10-22(27)28/h3-4,6-9,13,15,23H,5,10-12,14H2,1-2H3,(H,24,25)(H,27,28)/t23-/m1/s1
InChIKeyPXIRDOQOUCTDMZ-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN1CCc2c(ccc3c2cn[nH]3)[C@H]1c4ccc(cc4)CCC(=O)O
OpenEye OEToolkits 2.0.6CC(C)CN1CCc2c(ccc3c2cn[nH]3)C1c4ccc(cc4)CCC(=O)O
CACTVS 3.385CC(C)CN1CCc2c(ccc3[nH]ncc23)[C@H]1c4ccc(CCC(O)=O)cc4
CACTVS 3.385CC(C)CN1CCc2c(ccc3[nH]ncc23)[CH]1c4ccc(CCC(O)=O)cc4
FormulaC23 H27 N3 O2
Name3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6iar Chain A Residue 601 [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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PDB6iar Tricyclic Indazoles-A Novel Class of Selective Estrogen Receptor Degrader Antagonists.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		L346 T347 E353 L387 M421 V533 V534
Binding residue
(residue number reindexed from 1)		L37 T38 E44 L78 M112 V223 V224
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,IC50=25.1nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6iar, PDBe:6iar, PDBj:6iar
PDBsum6iar
PubMed30640465
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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