< Back to small molecule database

BDBM50587552

E3L061859
Internal ID: BDB061859
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061859/BDB061859.sdf
Basic Properties
Compound ID
E3L061859
Internal ID
BDB061859
Molecular formula
C16H11ClN4O
Molecular weight
310.744000
Exact mass
310.062139
XLogP
3.2022
TPSA
70.7100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 2720.00000000 nM
1 activity record(s) imported
InChIKey
LTKFHNPECDMZIC-UHFFFAOYSA-N
SMILES
Cn1c(=O)ccc2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM50587552 (preferred) 2-Chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile (source_name) BDBM50587552 (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:BDBM50587552 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587552 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID162368333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)ccc2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061859/BDB061859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061859/BDB061859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061859/BDB061859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061859/BDB061859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061859/BDB061859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587552 IC50 2720 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1