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BDBM50163928

E3L047136
Internal ID: BDB047136
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047136/BDB047136.sdf
Basic Properties
Compound ID
E3L047136
Internal ID
BDB047136
Molecular formula
C30H27BrCl2N2O4
Molecular weight
630.366000
Exact mass
628.053125
XLogP
7.5250
TPSA
77.9200
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
MPAGIHSKIGKKGZ-XBBWARJSSA-N
SMILES
C[C@H](c1ccc(Cl)cc1)N1C(=O)C=C(c2ccccc2Br)N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM50163928 (preferred) 5-{(S)-7-(2-Bromo-phenyl)-3-(4-chloro-phenyl)-4-[(R)-1-(4-chloro-phenyl)-ethyl]-2,5-dioxo-2,3,4,5-tetrahydro-[1,4]diazepin-1-yl}-pentanoic acid (source_name) BDBM50163928 (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:BDBM50163928 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163928 Open - 10.1016/j.bmcl.2005.02.018 PMID: 15780621
PubChem CID11192949 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(c2ccccc2Br)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/BDB047136/BDB047136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047136/BDB047136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047136/BDB047136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047136/BDB047136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047136/BDB047136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50163928 IC50 3600 nM Low DOI: 10.1016/j.bmcl.2005.02.018
PMID: 15780621 		1