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BDBM50366291

E3L054215
Internal ID: BDB054215
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054215/BDB054215.sdf
Basic Properties
Compound ID
E3L054215
Internal ID
BDB054215
Molecular formula
C32H41N7O2S
Molecular weight
587.794000
Exact mass
587.304245
XLogP
3.6464
TPSA
80.8000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 62000.00000000 nM
2 activity record(s) imported
InChIKey
AYQAPJBTCZCQCL-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)Cn2cc(CN3CCN(C)CC3)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc32)CCO1
Aliases
BDBM50366291 (preferred) 1-[2-(1H-indol-3-yl)ethyl]-3-[1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-3-[(4-methylpiperazin-1-yl)methyl]indol-6-yl]thiourea (source_name) BDBM50366291 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50366291 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366291 Open - 10.1021/acs.jmedchem.8b00040 PMID: 29969259
PubChem CID145950480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)Cn2cc(CN3CCN(C)CC3)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc32)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054215/BDB054215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054215/BDB054215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054215/BDB054215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054215/BDB054215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054215/BDB054215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366291 IC50 62000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366291 Kd 153000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1