< Back to small molecule database

BDBM50587565

E3L061872
Internal ID: BDB061872
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061872/BDB061872.sdf
Basic Properties
Compound ID
E3L061872
Internal ID
BDB061872
Molecular formula
C23H20ClN7O
Molecular weight
445.914000
Exact mass
445.141786
XLogP
4.3394
TPSA
108.5200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
HVBNNNFJPKGPQA-UHFFFAOYSA-N
SMILES
Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM50587565 (preferred) 2-Chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50587565 (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:BDBM50587565 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587565 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID135385909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061872/BDB061872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061872/BDB061872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061872/BDB061872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061872/BDB061872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061872/BDB061872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587565 IC50 46 nM High DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587565 IC50 470 nM Moderate DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1