< Back to small molecule database

BDBM581348

E3L028756
Internal ID: BDB028756
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB028756/BDB028756.sdf
Basic Properties
Compound ID
E3L028756
Internal ID
BDB028756
Molecular formula
C24H28Cl2N4O3
Molecular weight
491.419000
Exact mass
490.153846
XLogP
4.7841
TPSA
99.7600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
QPJGRJUFWMMHTA-FPOVZHCZSA-N
SMILES
Nc1cc(Cl)cnc1N1[C@@H](CC2CCCC2)CN(C(=O)CC(=O)O)C[C@H]1c1ccc(Cl)cc1
Aliases
BDBM581348 (preferred) 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid (source_name) BDBM581348 (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:BDBM581348 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581348 Open - 10.7270/Q2JM2FG6; 10.7270/Q2PN99GS
PubChem CID166034039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cl)cnc1N1[C@@H](CC2CCCC2)CN(C(=O)CC(=O)O)C[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028756/BDB028756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028756/BDB028756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028756/BDB028756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028756/BDB028756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028756/BDB028756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581348 Ki 300 nM Moderate DOI: 10.7270/Q2PN99GS 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM581348 Ki 300 nM Moderate DOI: 10.7270/Q2JM2FG6 1