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BDBM50339392

E3L053087
Internal ID: BDB053087
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053087/BDB053087.sdf
Basic Properties
Compound ID
E3L053087
Internal ID
BDB053087
Molecular formula
C25H23ClN2O3
Molecular weight
434.923000
Exact mass
434.139720
XLogP
4.3812
TPSA
62.6600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 10600.00000000 nM
2 activity record(s) imported
InChIKey
WTTYGKVLWTWCGK-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccccn1
Aliases
BDBM50339392 (preferred) (+/-)-3-(4-Chlorophenyl)-3-((1-(hydroxymethyl)cyclopropyl)methoxy)-2-(pyridin-2-ylmethyl)isoindolin-1-one (source_name) BDBM50339392 (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:BDBM50339392 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339392 Open - 10.7270/Q27D2STZ; 10.1021/jm1011929 PMID: 21314128
PubChem CID51351131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053087/BDB053087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053087/BDB053087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053087/BDB053087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053087/BDB053087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053087/BDB053087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339392 IC50 11000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339392 IC50 10600 nM Low DOI: 10.7270/Q27D2STZ 1