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BDBM162096

E3L007251
Internal ID: BDB007251
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007251/BDB007251.sdf
Basic Properties
Compound ID
E3L007251
Internal ID
BDB007251
Molecular formula
C33H38ClN3O4
Molecular weight
576.137000
Exact mass
575.255084
XLogP
6.0859
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
OBJVMDJHVUAQEF-IWNCIYCBSA-N
SMILES
CNC(=O)[C@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1
Aliases
BDBM162096 (preferred) (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide (source_name) BDBM162096 (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:BDBM162096 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162096 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162096 Open - 10.7270/Q2DV1HMM
PubChem CID58437725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007251/BDB007251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007251/BDB007251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007251/BDB007251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007251/BDB007251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007251/BDB007251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162096 IC50 14 nM High DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162096 IC50 9000 nM Low DOI: 10.7270/Q2DV1HMM 1