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BDBM581322

E3L028731
Internal ID: BDB028731
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028731/BDB028731.sdf
Basic Properties
Compound ID
E3L028731
Internal ID
BDB028731
Molecular formula
C19H18ClF3N4O3
Molecular weight
442.825000
Exact mass
442.101953
XLogP
3.2006
TPSA
99.7600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 24000.00000000 nM
2 activity record(s) imported
InChIKey
CHDPTMGFWZZOMZ-UHFFFAOYSA-N
SMILES
Nc1cc(C(F)(F)F)cnc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM581322 (preferred) 3-[4-[3-Amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581322 (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:BDBM581322 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581322 Open - 10.7270/Q2JM2FG6
PubChem CID166034003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C(F)(F)F)cnc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028731/BDB028731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028731/BDB028731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028731/BDB028731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028731/BDB028731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028731/BDB028731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581322 Kd 24000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581322 Ki 28000 nM Low DOI: 10.7270/Q2JM2FG6 1