< Back to small molecule database

BDBM170294

E3L007374
Internal ID: BDB007374
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007374/BDB007374.sdf
Basic Properties
Compound ID
E3L007374
Internal ID
BDB007374
Molecular formula
C30H34Cl2F4N4O4S
Molecular weight
693.591000
Exact mass
692.161395
XLogP
5.7494
TPSA
116.4000
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
45 / 5
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
QRAVGMFIBQNBCQ-MUTWLIAXSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(NS(=O)(=O)C(F)(F)F)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
Aliases
BDBM170294 (preferred) BDBM170294 (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:BDBM170294 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170294 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(NS(=O)(=O)C(F)(F)F)CC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007374/BDB007374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007374/BDB007374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007374/BDB007374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007374/BDB007374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007374/BDB007374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170294 IC50 <5000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1