< Back to small molecule database

BDBM161945

E3L007213
Internal ID: BDB007213
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007213/BDB007213.sdf
Basic Properties
Compound ID
E3L007213
Internal ID
BDB007213
Molecular formula
C28H30ClNO4
Molecular weight
480.004000
Exact mass
479.186336
XLogP
6.2579
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 72.00000000 nM
2 activity record(s) imported
InChIKey
ALFZUDGOPZPEEV-JKTWZELDSA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)O)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161945 (preferred) 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(1-hydroxyethyl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM161945 (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:BDBM161945 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161945 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161945 Open - 10.7270/Q2DV1HMM
PubChem CID58437836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)O)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007213/BDB007213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007213/BDB007213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007213/BDB007213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007213/BDB007213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007213/BDB007213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161945 IC50 72 nM High DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161945 IC50 32780 nM Low DOI: 10.7270/Q2DV1HMM 1