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BDBM43464

E3L002257
Internal ID: BDB002257
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002257/BDB002257.sdf
Basic Properties
Compound ID
E3L002257
Internal ID
BDB002257
Molecular formula
C14H13ClF3N3O3S
Molecular weight
395.790000
Exact mass
395.031825
XLogP
3.0921
TPSA
71.5300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
IKHPFBACYMOZSP-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)cc1
Aliases
BDBM43464 (preferred) N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methoxy-N'-methylbenzenesulfonohydrazide (source_name) BDBM43464 (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:BDBM43464 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43464 Open - 10.7270/Q21J984Z
PubChem CID1476492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002257/BDB002257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002257/BDB002257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002257/BDB002257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002257/BDB002257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002257/BDB002257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43464 EC50 380 nM Moderate DOI: 10.7270/Q21J984Z 1