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BDBM50163927

E3L047135
Internal ID: BDB047135
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047135/BDB047135.sdf
Basic Properties
Compound ID
E3L047135
Internal ID
BDB047135
Molecular formula
C23H17F3INO3
Molecular weight
539.291000
Exact mass
539.020526
XLogP
5.7783
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
QHTQZPBBQSXYLJ-UHFFFAOYSA-N
SMILES
O=C(O)C(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(I)c1
Aliases
BDBM50163927 (preferred) [(3-Iodo-benzoyl)-(4-trifluoromethyl-benzyl)-amino]-phenyl-acetic acid (source_name) BDBM50163927 (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:BDBM50163927 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163927 Open - 10.1016/j.bmcl.2005.02.018 PMID: 15780621
PubChem CID44390641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(I)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047135/BDB047135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047135/BDB047135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047135/BDB047135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047135/BDB047135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047135/BDB047135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50163927 IC50 15000 nM Low DOI: 10.1016/j.bmcl.2005.02.018
PMID: 15780621 		1