< Back to small molecule database

BDBM50392545

E3L054961
Internal ID: BDB054961
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB054961/BDB054961.sdf
Basic Properties
Compound ID
E3L054961
Internal ID
BDB054961
Molecular formula
C26H28Cl2N4OS
Molecular weight
515.510000
Exact mass
514.136088
XLogP
5.8358
TPSA
39.1500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
DTVJIGRFFPECGQ-JTHBVZDNSA-N
SMILES
CC(C)C1=C(C(=O)N2CCN(C)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
Aliases
BDBM50392545 (preferred) [(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone (source_name) BDBM50392545 (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:BDBM50392545 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392545 Open - 10.1016/j.bmcl.2012.08.086 PMID: 22995624
PubChem CID71453054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=C(C(=O)N2CCN(C)CC2)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/BDB054961/BDB054961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054961/BDB054961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054961/BDB054961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054961/BDB054961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054961/BDB054961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392545 IC50 1200 nM Low DOI: 10.1016/j.bmcl.2012.08.086
PMID: 22995624 		1