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BDBM50587559

E3L061866
Internal ID: BDB061866
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061866/BDB061866.sdf
Basic Properties
Compound ID
E3L061866
Internal ID
BDB061866
Molecular formula
C20H18ClN5O3
Molecular weight
411.849000
Exact mass
411.109817
XLogP
3.7223
TPSA
120.0400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 1510.00000000 nM
1 activity record(s) imported
InChIKey
VOCBDLTYNJFADK-UHFFFAOYSA-N
SMILES
CCCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
Aliases
BDBM50587559 (preferred) 6-Chloro-5-cyano-4-[[1-methyl-2-oxo-4-(propylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid (source_name) BDBM50587559 (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:BDBM50587559 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587559 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID166631398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061866/BDB061866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061866/BDB061866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061866/BDB061866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061866/BDB061866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061866/BDB061866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587559 IC50 1510 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1