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BDBM50237220

E3L049310
Internal ID: BDB049310
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049310/BDB049310.sdf
Basic Properties
Compound ID
E3L049310
Internal ID
BDB049310
Molecular formula
C27H25Cl2FN4O2S
Molecular weight
559.494000
Exact mass
558.105931
XLogP
6.0512
TPSA
88.3200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
37 / 6
Activity summary
Ki unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
NTAXNQMOZQYSPY-ZVUIFXONSA-N
SMILES
CN1[C@@H](c2nc(C(N)=O)cs2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
Aliases
BDBM50237220 (preferred) BDBM50237220 (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:BDBM50237220 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50237220 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 CN1[C@@H](c2nc(C(N)=O)cs2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049310/BDB049310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049310/BDB049310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049310/BDB049310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049310/BDB049310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049310/BDB049310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237220 IC50 156 nM Moderate DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50237220 Ki 20 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1