< Back to small molecule database

BDBM50237744

E3L049323
Internal ID: BDB049323
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049323/BDB049323.sdf
Basic Properties
Compound ID
E3L049323
Internal ID
BDB049323
Molecular formula
C32H34Cl2FN3O4
Molecular weight
614.545000
Exact mass
613.191040
XLogP
6.0747
TPSA
107.5300
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
42 / 8
Activity summary
Ki < 1.00000000 nM
2 activity record(s) imported
InChIKey
GFHXXZFENCYUAR-KIPSGEISSA-N
SMILES
O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50237744 (preferred) BDBM50237744 (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:BDBM50237744 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237744 Open - 10.1021/acs.jmedchem.6b01665 PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049323/BDB049323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049323/BDB049323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049323/BDB049323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049323/BDB049323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049323/BDB049323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237744 IC50 3.7 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237744 Ki <1 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1