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BDBM50392543

E3L054959
Internal ID: BDB054959
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB054959/BDB054959.sdf
Basic Properties
Compound ID
E3L054959
Internal ID
BDB054959
Molecular formula
C26H26Cl2N4O2S
Molecular weight
529.493000
Exact mass
528.115352
XLogP
5.4103
TPSA
65.0100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
VGAAMXDVLNPTSK-JTHBVZDNSA-N
SMILES
CC(C)C1=C(C(=O)N2CCNC(=O)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
Aliases
BDBM50392543 (preferred) 1-{[(5R*,6S*)-5,6-Bis(4-chlorophenyl)-3-isopropyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-1,4-diazepan-5-one (source_name) BDBM50392543 (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:BDBM50392543 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392543 Open - 10.1016/j.bmcl.2012.08.086 PMID: 22995624
PubChem CID68806861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=C(C(=O)N2CCNC(=O)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/BDB054959/BDB054959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054959/BDB054959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054959/BDB054959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054959/BDB054959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054959/BDB054959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392543 IC50 1100 nM Low DOI: 10.1016/j.bmcl.2012.08.086
PMID: 22995624 		1