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BDBM50163925

E3L047133
Internal ID: BDB047133
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047133/BDB047133.sdf
Basic Properties
Compound ID
E3L047133
Internal ID
BDB047133
Molecular formula
C30H28Cl2N2O4
Molecular weight
551.470000
Exact mass
550.142613
XLogP
6.7625
TPSA
77.9200
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
BHHGNJQROMKDLQ-OLILMLBXSA-N
SMILES
C[C@H](c1ccc(Cl)cc1)N1C(=O)C=C(c2ccccc2)N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM50163925 (preferred) 5-{(S)-3-(4-Chloro-phenyl)-4-[(R)-1-(4-chloro-phenyl)-ethyl]-2,5-dioxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepin-1-yl}-pentanoic acid (source_name) BDBM50163925 (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:BDBM50163925 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163925 Open - 10.1016/j.bmcl.2005.02.018 PMID: 15780621
PubChem CID44390678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccc(Cl)cc1)N1C(=O)C=C(c2ccccc2)N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047133/BDB047133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047133/BDB047133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047133/BDB047133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047133/BDB047133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047133/BDB047133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50163925 IC50 13000 nM Low DOI: 10.1016/j.bmcl.2005.02.018
PMID: 15780621 		1