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BDBM50489368

E3L057686
Internal ID: BDB057686
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057686/BDB057686.sdf
Basic Properties
Compound ID
E3L057686
Internal ID
BDB057686
Molecular formula
C28H30Cl2N4O2S
Molecular weight
557.547000
Exact mass
556.146653
XLogP
5.9250
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
SJOTXTWUPGBVMJ-YBZFOXLFSA-N
SMILES
CC(C)C1=C(C(=O)N2CC[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
Aliases
BDBM50489368 (preferred) (2S)-1-{[(5R,6S)-5,6-Bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethylazetidine-2-carboxamide (source_name) BDBM50489368 (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:BDBM50489368 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50489368 Open - 10.1016/j.bmcl.2012.11.091 PMID: 23266121
PubChem CID58006900 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=C(C(=O)N2CC[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057686/BDB057686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057686/BDB057686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057686/BDB057686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057686/BDB057686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057686/BDB057686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50489368 IC50 140 nM Moderate DOI: 10.1016/j.bmcl.2012.11.091
PMID: 23266121 		1