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BDBM50511621

E3L058465
Internal ID: BDB058465
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058465/BDB058465.sdf
Basic Properties
Compound ID
E3L058465
Internal ID
BDB058465
Molecular formula
C22H25ClN6O2S
Molecular weight
473.002000
Exact mass
472.144823
XLogP
4.4283
TPSA
97.8600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1023.00000000 nM
2 activity record(s) imported
InChIKey
NDZZEROMSRMWNH-UHFFFAOYSA-N
SMILES
Cc1nc(C)c(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)s1
Aliases
BDBM50511621 (preferred) 5-[[5-Chloro-2-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (source_name) BDBM50511621 (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:BDBM50511621 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511621 Open - 10.7270/Q2M049Z0; 10.1021/acs.jmedchem.9b02076 PMID: 32275432
PubChem CID142478704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)c(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058465/BDB058465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058465/BDB058465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058465/BDB058465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058465/BDB058465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058465/BDB058465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511621 IC50 1023 nM Low DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511621 IC50 1400 nM Low DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1