< Back to small molecule database

BDBM582720

E3L029252
Internal ID: BDB029252
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB029252/BDB029252.sdf
Basic Properties
Compound ID
E3L029252
Internal ID
BDB029252
Molecular formula
C18H18Cl2N4O3
Molecular weight
409.273000
Exact mass
408.075596
XLogP
2.8352
TPSA
99.7600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 24000.00000000 nM
2 activity record(s) imported
InChIKey
ADAMHDOPUYAGDE-UHFFFAOYSA-N
SMILES
Nc1cc(Cl)cnc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM582720 (preferred) 3-[4-(3-Amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM582720 (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:BDBM582720 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582720 Open - 10.7270/Q2PN99GS
PubChem CID166034034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cl)cnc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029252/BDB029252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029252/BDB029252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029252/BDB029252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029252/BDB029252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029252/BDB029252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM582720 Kd 24000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM582720 Ki 28000 nM Low DOI: 10.7270/Q2PN99GS 1