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BDBM581319

E3L028728
Internal ID: BDB028728
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028728/BDB028728.sdf
Basic Properties
Compound ID
E3L028728
Internal ID
BDB028728
Molecular formula
C20H20ClF3N4O3
Molecular weight
456.852000
Exact mass
456.117603
XLogP
3.6601
TPSA
85.7700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
Ki unknown 118000.00000000 nM
2 activity record(s) imported
InChIKey
KLWLMSCLTIAYHT-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM581319 (preferred) 2-[4-[3-Acetamido-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid (source_name) BDBM581319 (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:BDBM581319 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581319 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028728/BDB028728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028728/BDB028728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028728/BDB028728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028728/BDB028728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028728/BDB028728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581319 Ki 118000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581319 Ki 118000 nM Low DOI: 10.7270/Q2PN99GS 1