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BDBM43487

E3L002280
Internal ID: BDB002280
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002280/BDB002280.sdf
Basic Properties
Compound ID
E3L002280
Internal ID
BDB002280
Molecular formula
C19H15F3N4O3S
Molecular weight
436.415000
Exact mass
436.081696
XLogP
4.2573
TPSA
106.3400
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 22860.00000000 nM
1 activity record(s) imported
InChIKey
HZCWSBQOFBJTKS-UHFFFAOYSA-N
SMILES
COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
Aliases
BDBM43487 (preferred) 2-amino-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiazole-5-carboxamide (source_name) BDBM43487 (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:BDBM43487 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43487 Open - 10.7270/Q21J984Z
PubChem CID16745806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002280/BDB002280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002280/BDB002280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002280/BDB002280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002280/BDB002280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002280/BDB002280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43487 EC50 22860 nM Low DOI: 10.7270/Q21J984Z 1