Structure of PDB 6c3l Chain A Binding Site BS02

Receptor Information
>6c3l Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACS
GLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLRVGNIMA
VMATAMYLQMEHVVDTCRKFIKAS
Ligand information
Ligand IDEGP
InChIInChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)
InChIKeyKSDJEFBPBCSCLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c[nH]c5c4cccc5)CC(=O)N6CCOCC6
CACTVS 3.385CN1CCN(CC1)Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[nH]c6ccccc56)ccc24
ACDLabs 12.01n2(cc(CN1CCN(C)CC1)c3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N6CCOCC6
FormulaC31 H39 N7 O2 S
NameN-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
ChEMBLCHEMBL4163317
DrugBank
ZINC
PDB chain6c3l 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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PDB6c3l Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
Resolution1.46092 Å
Binding residue
(original residue number in PDB)		D17 N21 R28
Binding residue
(residue number reindexed from 1)		D13 N17 R24
Annotation score1
Binding affinityMOAD: Kd=44uM
PDBbind-CN: -logKd/Ki=4.44,Kd=36uM
BindingDB: Kd=36000nM,IC50=27000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6c3l, PDBe:6c3l, PDBj:6c3l
PDBsum6c3l
PubMed29969259
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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