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BDBM50587562

E3L061869
Internal ID: BDB061869
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061869/BDB061869.sdf
Basic Properties
Compound ID
E3L061869
Internal ID
BDB061869
Molecular formula
C21H19ClN6O2
Molecular weight
422.876000
Exact mass
422.125802
XLogP
3.1283
TPSA
122.7000
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1080.00000000 nM
1 activity record(s) imported
InChIKey
XXWICABUSJTLMQ-UHFFFAOYSA-N
SMILES
CNC(=O)C(Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1
Aliases
BDBM50587562 (preferred) 2-[[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-oxo-1H-quinolin-4-yl]amino]-2-cyclopropyl-N-methylacetamide (source_name) BDBM50587562 (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:BDBM50587562 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587562 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID166626121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C(Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061869/BDB061869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061869/BDB061869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061869/BDB061869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061869/BDB061869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061869/BDB061869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587562 IC50 1080 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1