< Back to small molecule database

BDBM161872

E3L007201
Internal ID: BDB007201
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007201/BDB007201.sdf
Basic Properties
Compound ID
E3L007201
Internal ID
BDB007201
Molecular formula
C34H39ClN2O4
Molecular weight
575.149000
Exact mass
574.259835
XLogP
7.7477
TPSA
59.0800
HBA / HBD
4 / 0
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 1468.00000000 nM
1 activity record(s) imported
InChIKey
HCKIIIXWNXBFTC-PVFJFFHYSA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(CC3CCCC3)C(C)=O)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161872 (preferred) N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]-N-(cyclopentylmethyl)acetamide (source_name) BDBM161872 (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:BDBM161872 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161872 Open - 10.7270/Q2DV1HMM
PubChem CID58437862 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(CC3CCCC3)C(C)=O)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007201/BDB007201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007201/BDB007201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007201/BDB007201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007201/BDB007201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007201/BDB007201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161872 IC50 1468 nM Low DOI: 10.7270/Q2DV1HMM 1