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BDBM50163926

E3L047134
Internal ID: BDB047134
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047134/BDB047134.sdf
Basic Properties
Compound ID
E3L047134
Internal ID
BDB047134
Molecular formula
C25H22Cl2N2O2
Molecular weight
453.369000
Exact mass
452.105833
XLogP
5.8230
TPSA
63.4000
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
YGZKZLOWLJRGSJ-YFULZTQESA-N
SMILES
C[C@H](c1ccc(Cl)cc1)N(C(=O)/C=C/c1ccccc1)[C@H](C(N)=O)c1ccc(Cl)cc1
Aliases
BDBM50163926 (preferred) (E)-N-[(S)-Carbamoyl-(4-chloro-phenyl)-methyl]-N-[(R)-1-(4-chloro-phenyl)-ethyl]-3-phenyl-acrylamide (source_name) BDBM50163926 (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:BDBM50163926 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163926 Open - 10.1016/j.bmcl.2005.02.018 PMID: 15780621
PubChem CID44390659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccc(Cl)cc1)N(C(=O)/C=C/c1ccccc1)[C@H](C(N)=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047134/BDB047134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047134/BDB047134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047134/BDB047134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047134/BDB047134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047134/BDB047134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50163926 IC50 30000 nM Low DOI: 10.1016/j.bmcl.2005.02.018
PMID: 15780621 		1