< Back to small molecule database

BDBM50237758

E3L049337
Internal ID: BDB049337
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049337/BDB049337.sdf
Basic Properties
Compound ID
E3L049337
Internal ID
BDB049337
Molecular formula
C26H25Cl2FN4OS
Molecular weight
531.484000
Exact mass
530.111016
XLogP
6.6557
TPSA
58.1200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
35 / 6
Activity summary
Ki unknown 4.20000000 nM
2 activity record(s) imported
InChIKey
WTORRTZLJDUDIQ-UNIVCBNLSA-N
SMILES
Cc1nnc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)s1
Aliases
BDBM50237758 (preferred) BDBM50237758 (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:BDBM50237758 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237758 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 Cc1nnc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049337/BDB049337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049337/BDB049337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049337/BDB049337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049337/BDB049337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049337/BDB049337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237758 IC50 39 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237758 Ki 4.2 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1