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BDBM161731

E3L007179
Internal ID: BDB007179
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007179/BDB007179.sdf
Basic Properties
Compound ID
E3L007179
Internal ID
BDB007179
Molecular formula
C23H21ClN2O4
Molecular weight
424.884000
Exact mass
424.118985
XLogP
5.5073
TPSA
60.0300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 971.00000000 nM
2 activity record(s) imported
InChIKey
UXMFFRFGEASXKL-UHFFFAOYSA-N
SMILES
COc1ccc(N2C(=O)Nc3cc(OC)c(OC)cc3C2c2ccc(Cl)cc2)cc1
Aliases
BDBM161731 (preferred) 4-(4-Chlorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-1,4-dihydroquinazolin-2-one (source_name) BDBM161731 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161731 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161731 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161731 Open - 10.7270/Q2DV1HMM
PubChem CID53261668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C(=O)Nc3cc(OC)c(OC)cc3C2c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007179/BDB007179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007179/BDB007179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007179/BDB007179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007179/BDB007179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007179/BDB007179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161731 IC50 971 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161731 IC50 45890 nM Low DOI: 10.7270/Q2DV1HMM 1