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BDBM50018548

E3L043988
Internal ID: BDB043988
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043988/BDB043988.sdf
Basic Properties
Compound ID
E3L043988
Internal ID
BDB043988
Molecular formula
C34H28BrF3N2O3
Molecular weight
649.507000
Exact mass
648.123540
XLogP
8.0478
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
GFVBMLCFPUXLPM-UBIBJYAGSA-N
SMILES
COc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
Aliases
BDBM50018548 (preferred) 3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one (source_name) BDBM50018548 (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:BDBM50018548 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018548 Open - 10.1016/j.bmcl.2014.04.063 PMID: 24813735
PubChem CID90644135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(F)(F)F)ccc1CN1C(=O)C(N[C@H](C)c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043988/BDB043988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043988/BDB043988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043988/BDB043988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043988/BDB043988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043988/BDB043988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50018548 Ki >100000 nM Low DOI: 10.1016/j.bmcl.2014.04.063
PMID: 24813735 		1