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BDBM50597109

E3L062307
Internal ID: BDB062307
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062307/BDB062307.sdf
Basic Properties
Compound ID
E3L062307
Internal ID
BDB062307
Molecular formula
C19H18ClN5O
Molecular weight
367.840000
Exact mass
367.119988
XLogP
3.9424
TPSA
82.7400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5600.00000000 nM
1 activity record(s) imported
InChIKey
AAVLXLCJTOLPIR-UHFFFAOYSA-N
SMILES
CCNc1c(C)c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Aliases
BDBM50597109 (preferred) 2-Chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50597109 (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:BDBM50597109 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597109 Open - 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID163359800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1c(C)c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062307/BDB062307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062307/BDB062307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062307/BDB062307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062307/BDB062307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062307/BDB062307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597109 IC50 5600 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1