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BDBM50511637

E3L058475
Internal ID: BDB058475
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058475/BDB058475.sdf
Basic Properties
Compound ID
E3L058475
Internal ID
BDB058475
Molecular formula
C23H27ClN6O2
Molecular weight
454.962000
Exact mass
454.188402
XLogP
4.0955
TPSA
89.9000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 790.00000000 nM
2 activity record(s) imported
InChIKey
QTOOSAJCYGOOEA-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)n1
Aliases
BDBM50511637 (preferred) 5-[[5-Chloro-2-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (source_name) BDBM50511637 (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:BDBM50511637 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511637 Open - 10.7270/Q2M049Z0; 10.1021/acs.jmedchem.9b02076 PMID: 32275432
PubChem CID135386909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058475/BDB058475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058475/BDB058475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058475/BDB058475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058475/BDB058475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058475/BDB058475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511637 IC50 813 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511637 IC50 790 nM Moderate DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1