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BDBM581324

E3L028733
Internal ID: BDB028733
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028733/BDB028733.sdf
Basic Properties
Compound ID
E3L028733
Internal ID
BDB028733
Molecular formula
C19H19Cl2N3O3
Molecular weight
408.285000
Exact mass
407.080347
XLogP
3.4402
TPSA
86.8700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 18000.00000000 nM
4 activity record(s) imported
InChIKey
YQXDPYHVQPTHNN-UHFFFAOYSA-N
SMILES
Nc1cc(Cl)ccc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM581324 (preferred) 3-[4-(2-Amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581324 (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:BDBM581324 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581324 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cl)ccc1N1CCN(C(=O)CC(=O)O)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028733/BDB028733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028733/BDB028733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028733/BDB028733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028733/BDB028733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028733/BDB028733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581324 Kd 18000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581324 Kd 18000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581324 Ki 18000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581324 Ki 18000 nM Low DOI: 10.7270/Q2JM2FG6 1