Structure of PDB 2w3l Chain A Binding Site BS01

Receptor Information
>2w3l Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDNREIVMKYIHYKLSQRGYEWDASEVVHKTLREAGDDFSRRYRRDFAEM
SSGLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNRE
MSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGPSM
Ligand information
Ligand IDDRO
InChIInChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1
InChIKeyMLZCQGFPFQDFLC-NDEPHWFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl
ACDLabs 10.04O=C(c1ccccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccccc4)N6C(CN)Cc5ccccc5C6
CACTVS 3.352Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[C@H]5CN
CACTVS 3.352Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[CH]5CN
OpenEye OEToolkits 1.6.1Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl
FormulaC34 H30 Cl N5 O2
Name1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
ChEMBLCHEMBL503454
DrugBank
ZINCZINC000029465127
PDB chain2w3l Chain A Residue 1166 [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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PDB2w3l Tetrahydroisoquinoline Amide Substituted Phenyl Pyrazoles as Selective Bcl-2 Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F63 Y67 D70 M74 V92 E95 L96 A108 F112
Binding residue
(residue number reindexed from 1)		F39 Y43 D46 M50 V68 E71 L72 A84 F88
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
BindingDB: IC50=30nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:2w3l, PDBe:2w3l, PDBj:2w3l
PDBsum2w3l
PubMed19027294
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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