Structure of PDB 6cq1 Chain A Binding Site BS02

Receptor Information
>6cq1 Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSG
LFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLRVGNIMAV
MATAMYLQMEHVVDTCRKFIKAS
Ligand information
Ligand IDF8J
InChIInChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)
InChIKeyDCSGGGDRUYCRAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13
OpenEye OEToolkits 2.0.6CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C
ACDLabs 12.01n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C
FormulaC30 H39 N7 O S
Name2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
ChEMBLCHEMBL4172762
DrugBank
ZINC
PDB chain6cq1 Chain B Residue 201 [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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PDB6cq1 Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
Resolution1.69921 Å
Binding residue
(original residue number in PDB)		D17 N21
Binding residue
(residue number reindexed from 1)		D12 N16
Annotation score1
Binding affinityMOAD: Kd=219uM
PDBbind-CN: -logKd/Ki=3.66,Kd=219uM
BindingDB: IC50=142000nM,Kd=219000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6cq1, PDBe:6cq1, PDBj:6cq1
PDBsum6cq1
PubMed29969259
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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