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US8618158, Ncl-00010492

E3L004465
Internal ID: BDB004465
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004465/BDB004465.sdf
Basic Properties
Compound ID
E3L004465
Internal ID
BDB004465
Molecular formula
C27H22Cl2N2O3
Molecular weight
493.390000
Exact mass
492.100748
XLogP
5.5113
TPSA
73.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 185.00000000 nM
1 activity record(s) imported
InChIKey
GAFHSCHWWVXONU-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM111539 (preferred) US8618158, Ncl-00010492 (source_name) BDBM111539 (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:BDBM111539 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111539 Open - 10.7270/Q27D2STZ
PubChem CID56661671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004465/BDB004465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004465/BDB004465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004465/BDB004465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004465/BDB004465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004465/BDB004465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111539 IC50 185 nM Moderate DOI: 10.7270/Q27D2STZ 1