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BDBM50237734

E3L049313
Internal ID: BDB049313
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049313/BDB049313.sdf
Basic Properties
Compound ID
E3L049313
Internal ID
BDB049313
Molecular formula
C33H37Cl2FN4O5S
Molecular weight
691.653000
Exact mass
690.184575
XLogP
5.0659
TPSA
133.4700
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
46 / 8
Activity summary
Ki < 1.00000000 nM
2 activity record(s) imported
InChIKey
QFJUSFSAYXYFDM-IBJHQLCKSA-N
SMILES
CS(=O)(=O)NC(=O)C12CCC(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2
Aliases
BDBM50237734 (preferred) BDBM50237734 (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:BDBM50237734 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237734 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)NC(=O)C12CCC(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049313/BDB049313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049313/BDB049313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049313/BDB049313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049313/BDB049313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049313/BDB049313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237734 IC50 6.3 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237734 Ki <1 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1