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BDBM50587558

E3L061865
Internal ID: BDB061865
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061865/BDB061865.sdf
Basic Properties
Compound ID
E3L061865
Internal ID
BDB061865
Molecular formula
C17H14ClN5O
Molecular weight
339.786000
Exact mass
339.088688
XLogP
3.6236
TPSA
93.6000
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
HQTXWNXINXRBIU-UHFFFAOYSA-N
SMILES
CCNc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Aliases
BDBM50587558 (preferred) 2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50587558 (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:BDBM50587558 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587558 Open - 10.1021/acs.jmedchem.1c00946; 10.7270/Q2WQ07TK PMID: 34846884; 35657291
PubChem CID162368331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061865/BDB061865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061865/BDB061865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061865/BDB061865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061865/BDB061865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061865/BDB061865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587558 IC50 1300 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587558 IC50 1310 nM Low DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1