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BDBM161710

E3L007177
Internal ID: BDB007177
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007177/BDB007177.sdf
Basic Properties
Compound ID
E3L007177
Internal ID
BDB007177
Molecular formula
C28H28ClN5O4
Molecular weight
534.016000
Exact mass
533.182982
XLogP
5.2166
TPSA
102.4600
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 389.00000000 nM
2 activity record(s) imported
InChIKey
FOCZOWVAISYOAB-UHFFFAOYSA-N
SMILES
CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[nH]n1)C(=O)C2
Aliases
BDBM161710 (preferred) 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one (source_name) BDBM161710 (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:BDBM161710 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161710 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161710 Open - 10.7270/Q2DV1HMM
PubChem CID53262652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[nH]n1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007177/BDB007177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007177/BDB007177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007177/BDB007177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007177/BDB007177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007177/BDB007177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161710 IC50 389 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161710 IC50 65670 nM Low DOI: 10.7270/Q2DV1HMM 1