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BDBM50366283

E3L054209
Internal ID: BDB054209
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054209/BDB054209.sdf
Basic Properties
Compound ID
E3L054209
Internal ID
BDB054209
Molecular formula
C32H42N8OS
Molecular weight
586.810000
Exact mass
586.320229
XLogP
3.1731
TPSA
74.8100
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
Kd unknown 221000.00000000 nM
1 activity record(s) imported
InChIKey
YGDJAVKDMGRBNP-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2cn(CC(=O)N3CCN(C)CC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
Aliases
BDBM50366283 (preferred) 1-[2-(1H-indol-3-yl)ethyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indol-6-yl]thiourea (source_name) BDBM50366283 (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:BDBM50366283 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366283 Open - 10.1021/acs.jmedchem.8b00040 PMID: 29969259
PubChem CID145974550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2cn(CC(=O)N3CCN(C)CC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054209/BDB054209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054209/BDB054209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054209/BDB054209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054209/BDB054209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054209/BDB054209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366283 Kd 221000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1