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BDBM50160417

E3L047101
Internal ID: BDB047101
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047101/BDB047101.sdf
Basic Properties
Compound ID
E3L047101
Internal ID
BDB047101
Molecular formula
C24H16F3IN2O4
Molecular weight
580.300000
Exact mass
580.010690
XLogP
5.2715
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
OUJPKXOGQQVHGA-PMACEKPBSA-N
SMILES
O=C(O)[C@H](c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
Aliases
BDBM50160417 (preferred) (S)-[(S)-7-Iodo-2,5-dioxo-3-(4-trifluoromethyl-phenyl)-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-phenyl-acetic acid (source_name) BDBM50160417 (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:BDBM50160417 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50160417 Open - 10.1016/j.bmcl.2005.02.018 PMID: 15780621
PubChem CID44390543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047101/BDB047101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047101/BDB047101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047101/BDB047101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047101/BDB047101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047101/BDB047101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50160417 IC50 1700 nM Low DOI: 10.1016/j.bmcl.2005.02.018
PMID: 15780621 		1