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BDBM581335

E3L028744
Internal ID: BDB028744
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028744/BDB028744.sdf
Basic Properties
Compound ID
E3L028744
Internal ID
BDB028744
Molecular formula
C20H20Cl2N4O3
Molecular weight
435.311000
Exact mass
434.091246
XLogP
3.0812
TPSA
99.7600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 34000.00000000 nM
5 activity record(s) imported
InChIKey
UJEBKBZZUZSGCC-UHFFFAOYSA-N
SMILES
Nc1cc(Cl)cnc1N1CCN(C(=O)C2CC2C(=O)O)CC1c1ccc(Cl)cc1
Aliases
BDBM581335 (preferred) 2-[4-(3-Amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (source_name) BDBM581335 (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:BDBM581335 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581335 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166033977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cl)cnc1N1CCN(C(=O)C2CC2C(=O)O)CC1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028744/BDB028744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028744/BDB028744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028744/BDB028744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028744/BDB028744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028744/BDB028744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581335 Kd 70000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581335 Kd 70000 nM Low DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581335 Ki 34000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581335 Ki 106000 nM Low DOI: 10.7270/Q2JM2FG6 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581335 Ki 106000 nM Low DOI: 10.7270/Q2PN99GS 1