< Back to small molecule database

BDBM50587553

E3L061860
Internal ID: BDB061860
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061860/BDB061860.sdf
Basic Properties
Compound ID
E3L061860
Internal ID
BDB061860
Molecular formula
C17H14ClN5O
Molecular weight
339.786000
Exact mass
339.088688
XLogP
3.2578
TPSA
84.8100
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5570.00000000 nM
1 activity record(s) imported
InChIKey
UEBFXJYEPAHLFL-UHFFFAOYSA-N
SMILES
CN(C)c1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Aliases
BDBM50587553 (preferred) 2-chloro-4-[[4-(dimethylamino)-2-oxo-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50587553 (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:BDBM50587553 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587553 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID166627691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061860/BDB061860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061860/BDB061860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061860/BDB061860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061860/BDB061860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061860/BDB061860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587553 IC50 5570 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1