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BDBM50339389

E3L053084
Internal ID: BDB053084
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053084/BDB053084.sdf
Basic Properties
Compound ID
E3L053084
Internal ID
BDB053084
Molecular formula
C33H28ClNO4
Molecular weight
538.043000
Exact mass
537.170686
XLogP
6.2172
TPSA
66.8400
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FNEAASLDDJAJBR-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339389 (preferred) (+/-)-2-(4-Benzoylbenzyl)-3-(4-chlorophenyl)-3-(1-hydroxymethylcyclopropylmethoxy)-2,3-dihydroisoindol-1-one (source_name) BDBM50339389 (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:BDBM50339389 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339389 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51351128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)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/BDB053084/BDB053084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053084/BDB053084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053084/BDB053084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053084/BDB053084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053084/BDB053084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339389 IC50 >100000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1