< Back to small molecule database

BDBM156420

E3L007050
Internal ID: BDB007050
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007050/BDB007050.sdf
Basic Properties
Compound ID
E3L007050
Internal ID
BDB007050
Molecular formula
C22H18ClN3O
Molecular weight
375.859000
Exact mass
375.113840
XLogP
5.4987
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 9200.00000000 nM
1 activity record(s) imported
InChIKey
BKOLRAXMMXDABH-UHFFFAOYSA-N
SMILES
Cc1ccnc(NC(c2ccccc2Cl)c2ccc3cccnc3c2O)c1
Aliases
BDBM156420 (preferred) 7-[(2-Chlorophenyl)[(4-methylpyridin-2-YL)amino]methyl]quinolin-8-OL (source_name) BDBM156420 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156420 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156420 Open - 10.7270/Q26M35KH
PubChem CID15998359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(NC(c2ccccc2Cl)c2ccc3cccnc3c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007050/BDB007050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007050/BDB007050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007050/BDB007050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007050/BDB007050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007050/BDB007050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156420 IC50 9200 nM Low DOI: 10.7270/Q26M35KH 1