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BDBM581332

E3L028741
Internal ID: BDB028741
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028741/BDB028741.sdf
Basic Properties
Compound ID
E3L028741
Internal ID
BDB028741
Molecular formula
C20H20Cl2N2O3
Molecular weight
407.297000
Exact mass
406.085098
XLogP
4.2465
TPSA
60.8500
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 7500.00000000 nM
4 activity record(s) imported
InChIKey
LFURLFAGZIGVDM-UGSOOPFHSA-N
SMILES
C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
Aliases
BDBM581332 (preferred) 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581332 (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:BDBM581332 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581332 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028741/BDB028741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028741/BDB028741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028741/BDB028741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028741/BDB028741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028741/BDB028741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581332 Kd 7500 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581332 Kd 7500 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581332 Ki 9000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581332 Ki 9000 nM Low DOI: 10.7270/Q2PN99GS 1