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BDBM581330

E3L028739
Internal ID: BDB028739
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028739/BDB028739.sdf
Basic Properties
Compound ID
E3L028739
Internal ID
BDB028739
Molecular formula
C22H19Cl2N5O3
Molecular weight
472.332000
Exact mass
471.086495
XLogP
3.7675
TPSA
112.6500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 13000.00000000 nM
2 activity record(s) imported
InChIKey
YFAYIGHPKVZSAG-UHFFFAOYSA-N
SMILES
Nc1cc(Cl)cnc1N1CCN(C(=O)c2cnccc2C(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM581330 (preferred) 3-[4-(3-Amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid (source_name) BDBM581330 (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:BDBM581330 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581330 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166033980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cl)cnc1N1CCN(C(=O)c2cnccc2C(=O)O)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028739/BDB028739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028739/BDB028739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028739/BDB028739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028739/BDB028739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028739/BDB028739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581330 Ki 13000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581330 Ki 13000 nM Low DOI: 10.7270/Q2PN99GS 1