< Back to small molecule database

BDBM156423

E3L007052
Internal ID: BDB007052
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007052/BDB007052.sdf
Basic Properties
Compound ID
E3L007052
Internal ID
BDB007052
Molecular formula
C21H15Cl2N3O
Molecular weight
396.277000
Exact mass
395.059217
XLogP
5.8437
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
HIQGIODAOSUAIJ-UHFFFAOYSA-N
SMILES
Oc1c(C(Nc2ccccn2)c2cc(Cl)ccc2Cl)ccc2cccnc12
Aliases
BDBM156423 (preferred) 7-[(2,5-Dichlorophenyl)(2-pyridinylamino)methyl]-8-quinolinol (source_name) BDBM156423 (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:BDBM156423 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156423 Open - 10.7270/Q26M35KH
PubChem CID53307499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(C(Nc2ccccn2)c2cc(Cl)ccc2Cl)ccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007052/BDB007052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007052/BDB007052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007052/BDB007052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007052/BDB007052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007052/BDB007052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156423 IC50 7500 nM Low DOI: 10.7270/Q26M35KH 1