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BDBM111505

E3L004431
Internal ID: BDB004431
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004431/BDB004431.sdf
Basic Properties
Compound ID
E3L004431
Internal ID
BDB004431
Molecular formula
C22H22ClNO3
Molecular weight
383.875000
Exact mass
383.128821
XLogP
4.1129
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 15100.00000000 nM
1 activity record(s) imported
InChIKey
UKOWWJNJFHTXLI-HVHHGIHYSA-N
SMILES
CCCN1C(=O)c2ccccc2C1(O[C@H]1C=C[C@@H](O)C1)c1ccc(Cl)cc1
Aliases
BDBM111505 (preferred) 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-propylisoindol-1-one (source_name) BDBM111505 (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:BDBM111505 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111505 Open - 10.7270/Q27D2STZ
PubChem CID44595319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1C(=O)c2ccccc2C1(O[C@H]1C=C[C@@H](O)C1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004431/BDB004431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004431/BDB004431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004431/BDB004431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004431/BDB004431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004431/BDB004431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111505 IC50 15100 nM Low DOI: 10.7270/Q27D2STZ 1