< Back to small molecule database

BDBM50392539

E3L054955
Internal ID: BDB054955
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB054955/BDB054955.sdf
Basic Properties
Compound ID
E3L054955
Internal ID
BDB054955
Molecular formula
C24H22Cl2N4O3S
Molecular weight
517.438000
Exact mass
516.078967
XLogP
4.0106
TPSA
74.2400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
NCGOJPLUPHBCID-LEWJYISDSA-N
SMILES
COCC1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
Aliases
BDBM50392539 (preferred) 4-{[(5R*,6S*)-5,6-Bis(4-chlorophenyl)-3-methoxymethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}piperazin-2-one (source_name) BDBM50392539 (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:BDBM50392539 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392539 Open - 10.1016/j.bmcl.2012.08.086 PMID: 22995624
PubChem CID68954893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054955/BDB054955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054955/BDB054955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054955/BDB054955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054955/BDB054955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054955/BDB054955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392539 IC50 7100 nM Low DOI: 10.1016/j.bmcl.2012.08.086
PMID: 22995624 		1