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BDBM50053047

E3L044965
Internal ID: BDB044965
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044965/BDB044965.sdf
Basic Properties
Compound ID
E3L044965
Internal ID
BDB044965
Molecular formula
C29H34Cl2N2O5S
Molecular weight
593.573000
Exact mass
592.156549
XLogP
5.7821
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.08600000 nM
1 activity record(s) imported
InChIKey
KXCPBHZZNDQJFS-GCMXZSHTSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)NC2CCC2)C2CC2)C1=O
Aliases
BDBM50053047 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(cyclobutylsulfamoyl)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50053047 (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:BDBM50053047 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053047 Open - 10.1016/j.bmcl.2014.06.073 PMID: 25042256
PubChem CID118709123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)NC2CCC2)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044965/BDB044965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044965/BDB044965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044965/BDB044965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044965/BDB044965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044965/BDB044965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50053047 IC50 0.086 nM Very high DOI: 10.1016/j.bmcl.2014.06.073
PMID: 25042256 		1