< Back to small molecule database

BDBM581320

E3L028729
Internal ID: BDB028729
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028729/BDB028729.sdf
Basic Properties
Compound ID
E3L028729
Internal ID
BDB028729
Molecular formula
C20H19ClF3N3O3
Molecular weight
441.837000
Exact mass
441.106704
XLogP
3.8056
TPSA
86.8700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 22000.00000000 nM
4 activity record(s) imported
InChIKey
UDVDXVRQVGMBGT-UHFFFAOYSA-N
SMILES
Nc1cc(C(F)(F)F)ccc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM581320 (preferred) 3-[4-[2-Amino-4-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581320 (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:BDBM581320 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581320 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166033979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C(F)(F)F)ccc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028729/BDB028729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028729/BDB028729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028729/BDB028729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028729/BDB028729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028729/BDB028729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581320 Kd 22000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581320 Kd 22000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581320 Ki 29000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581320 Ki 29000 nM Low DOI: 10.7270/Q2PN99GS 1