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BDBM581321

E3L028730
Internal ID: BDB028730
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028730/BDB028730.sdf
Basic Properties
Compound ID
E3L028730
Internal ID
BDB028730
Molecular formula
C19H20Cl2N4O3
Molecular weight
423.300000
Exact mass
422.091246
XLogP
3.1436
TPSA
99.7600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 107000.00000000 nM
2 activity record(s) imported
InChIKey
SDWKLBLPXMYQRW-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1CN(C(=O)CC(=O)O)CCN1c1ncc(Cl)cc1N
Aliases
BDBM581321 (preferred) 3-[4-(3-Amino-5-chloro-2-pyridinyl)-3-(4-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581321 (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:BDBM581321 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581321 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1CN(C(=O)CC(=O)O)CCN1c1ncc(Cl)cc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028730/BDB028730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028730/BDB028730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028730/BDB028730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028730/BDB028730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028730/BDB028730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581321 Ki 107000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581321 Ki 107000 nM Low DOI: 10.7270/Q2PN99GS 1