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BDBM50587564

E3L061871
Internal ID: BDB061871
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061871/BDB061871.sdf
Basic Properties
Compound ID
E3L061871
Internal ID
BDB061871
Molecular formula
C20H19ClN6O2
Molecular weight
410.865000
Exact mass
410.125802
XLogP
2.7486
TPSA
111.8400
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 790.00000000 nM
1 activity record(s) imported
InChIKey
FADZTVPDTJJNJV-UHFFFAOYSA-N
SMILES
CNC(=O)C(C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Aliases
BDBM50587564 (preferred) 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-1-methyl-2-oxoquinolin-4-yl]amino]-N-methylpropanamide (source_name) BDBM50587564 (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:BDBM50587564 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587564 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID135386797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C(C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061871/BDB061871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061871/BDB061871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061871/BDB061871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061871/BDB061871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061871/BDB061871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587564 IC50 790 nM Moderate DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1