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BDBM50237742

E3L049321
Internal ID: BDB049321
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049321/BDB049321.sdf
Basic Properties
Compound ID
E3L049321
Internal ID
BDB049321
Molecular formula
C30H28Cl2FN3O4S
Molecular weight
616.542000
Exact mass
615.116161
XLogP
5.8231
TPSA
104.3700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
AHTJRHHYOWHGMT-RFJFUGTDSA-N
SMILES
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
Aliases
BDBM50237742 (preferred) BDBM50237742 (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:BDBM50237742 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237742 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 CS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049321/BDB049321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049321/BDB049321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049321/BDB049321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049321/BDB049321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049321/BDB049321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237742 IC50 128 nM Moderate DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237742 Ki 29 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1