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BDBM161868

E3L007200
Internal ID: BDB007200
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007200/BDB007200.sdf
Basic Properties
Compound ID
E3L007200
Internal ID
BDB007200
Molecular formula
C29H31ClN2O4
Molecular weight
507.030000
Exact mass
506.197235
XLogP
6.1873
TPSA
59.0800
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 607.00000000 nM
1 activity record(s) imported
InChIKey
VHKNQTVTMKLMIT-QHSQBYJISA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C(C)=O)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161868 (preferred) N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-N-methylacetamide (source_name) BDBM161868 (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:BDBM161868 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161868 Open - 10.7270/Q2DV1HMM
PubChem CID58437723 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(N(C)C(C)=O)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007200/BDB007200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007200/BDB007200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007200/BDB007200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007200/BDB007200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007200/BDB007200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161868 IC50 607 nM Moderate DOI: 10.7270/Q2DV1HMM 1