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BDBM581337

E3L028746
Internal ID: BDB028746
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028746/BDB028746.sdf
Basic Properties
Compound ID
E3L028746
Internal ID
BDB028746
Molecular formula
C22H22Cl2N2O3
Molecular weight
433.335000
Exact mass
432.100748
XLogP
4.6366
TPSA
60.8500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 6000.00000000 nM
2 activity record(s) imported
InChIKey
SMEWYFLMSPPPJX-UXHICEINSA-N
SMILES
O=C(O)CC(=O)N1C[C@H](C2CC2)N(c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1
Aliases
BDBM581337 (preferred) 3-[(3R,5S)-3,4-bis(4-chlorophenyl)-5-cyclopropylpiperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581337 (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:BDBM581337 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581337 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(=O)N1C[C@H](C2CC2)N(c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028746/BDB028746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028746/BDB028746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028746/BDB028746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028746/BDB028746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028746/BDB028746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581337 Ki 6000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581337 Ki 6000 nM Low DOI: 10.7270/Q2PN99GS 1