< Back to small molecule database

BDBM50236827

E3L049307
Internal ID: BDB049307
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049307/BDB049307.sdf
Basic Properties
Compound ID
E3L049307
Internal ID
BDB049307
Molecular formula
C31H28Cl2FN3O5
Molecular weight
612.485000
Exact mass
611.139005
XLogP
6.1264
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
Ki < 1.00000000 nM
2 activity record(s) imported
InChIKey
ROQSYGDIFAJFAC-UZXRVZLOSA-N
SMILES
COc1cc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
Aliases
BDBM50236827 (preferred) BDBM50236827 (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:BDBM50236827 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236827 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 COc1cc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049307/BDB049307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049307/BDB049307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049307/BDB049307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049307/BDB049307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049307/BDB049307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50236827 IC50 7.5 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50236827 Ki <1 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1