< Back to small molecule database

BDBM47300

E3L002892
Internal ID: BDB002892
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002892/BDB002892.sdf
Basic Properties
Compound ID
E3L002892
Internal ID
BDB002892
Molecular formula
C23H20ClN3O
Molecular weight
389.886000
Exact mass
389.129490
XLogP
5.8071
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
MJUWUFTWEZHRBO-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)c1
Aliases
BDBM47300 (preferred) 5-Chloro-7-[(2,5-dimethylphenyl)(3-pyridinylamino)methyl]-8-quinolinol (source_name) BDBM47300 (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:BDBM47300 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47300 Open - 10.7270/Q26M35KH
PubChem CID2976933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002892/BDB002892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002892/BDB002892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002892/BDB002892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002892/BDB002892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002892/BDB002892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM47300 IC50 17000 nM Low DOI: 10.7270/Q26M35KH 1