< Back to small molecule database

BDBM581318

E3L028727
Internal ID: BDB028727
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028727/BDB028727.sdf
Basic Properties
Compound ID
E3L028727
Internal ID
BDB028727
Molecular formula
C18H18ClF3N4O2
Molecular weight
414.815000
Exact mass
414.107038
XLogP
3.2839
TPSA
82.6900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 92000.00000000 nM
4 activity record(s) imported
InChIKey
MUAXYQGPDYNTPA-UHFFFAOYSA-N
SMILES
Nc1cc(C(F)(F)F)cnc1N1CCN(CC(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM581318 (preferred) 2-[4-[3-Amino-5-(trifluoromethyl)-2-pyridinyl]-3-(4-chlorophenyl)piperazin-1-yl]acetic acid (source_name) BDBM581318 (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:BDBM581318 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581318 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166033988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready 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/BDB028727/BDB028727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028727/BDB028727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028727/BDB028727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028727/BDB028727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028727/BDB028727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581318 Kd 95000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581318 Kd 95000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581318 Ki 92000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581318 Ki 92000 nM Low DOI: 10.7270/Q2JM2FG6 1