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BDBM50511652

E3L058487
Internal ID: BDB058487
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058487/BDB058487.sdf
Basic Properties
Compound ID
E3L058487
Internal ID
BDB058487
Molecular formula
C19H20ClN5O2
Molecular weight
385.855000
Exact mass
385.130553
XLogP
3.1647
TPSA
95.8700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 832.00000000 nM
4 activity record(s) imported
InChIKey
MSNMXJGUICGVME-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM50511652 (preferred) 2-Chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50511652 (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:BDBM50511652 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511652 Open - 10.7270/Q2M049Z0; 10.1021/jm9508853; 10.1021/acs.jmedchem.9b02076 PMID: 8667363; 32275432
PubChem CID135386866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058487/BDB058487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058487/BDB058487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058487/BDB058487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058487/BDB058487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058487/BDB058487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511652 IC50 832 nM Moderate DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511652 IC50 860 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511652 IC50 860 nM Moderate DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511652 IC50 1698 nM Low DOI: 10.7270/Q2M049Z0 1