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BDBM50339386

E3L053082
Internal ID: BDB053082
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053082/BDB053082.sdf
Basic Properties
Compound ID
E3L053082
Internal ID
BDB053082
Molecular formula
C27H24ClNO5
Molecular weight
477.944000
Exact mass
477.134301
XLogP
4.6844
TPSA
87.0700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
DTLPBFGEJKCDFJ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339386 (preferred) 4-[[1-(4-Chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzoic acid (source_name) BDBM50339386 (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:BDBM50339386 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339386 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51351006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053082/BDB053082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053082/BDB053082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053082/BDB053082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053082/BDB053082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053082/BDB053082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339386 IC50 >20000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1