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BDBM50392537

E3L054953
Internal ID: BDB054953
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB054953/BDB054953.sdf
Basic Properties
Compound ID
E3L054953
Internal ID
BDB054953
Molecular formula
C25H22Cl2N4O2S
Molecular weight
513.450000
Exact mass
512.084052
XLogP
4.7742
TPSA
65.0100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 9500.00000000 nM
1 activity record(s) imported
InChIKey
FIQHNKDEQBWNIL-LEWJYISDSA-N
SMILES
O=C1CN(C(=O)C2=C(C3CC3)N3C(=N[C@@H](c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CCN1
Aliases
BDBM50392537 (preferred) 4-{[(5R*,6S*)-5,6-Bis(4-chlorophenyl)-3-cyclopropyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}piperazin-2-one (source_name) BDBM50392537 (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:BDBM50392537 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392537 Open - 10.1016/j.bmcl.2012.08.086 PMID: 22995624
PubChem CID68807602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(C(=O)C2=C(C3CC3)N3C(=N[C@@H](c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054953/BDB054953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054953/BDB054953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054953/BDB054953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054953/BDB054953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054953/BDB054953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392537 IC50 9500 nM Low DOI: 10.1016/j.bmcl.2012.08.086
PMID: 22995624 		1