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BDBM50392540

E3L054956
Internal ID: BDB054956
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB054956/BDB054956.sdf
Basic Properties
Compound ID
E3L054956
Internal ID
BDB054956
Molecular formula
C27H28Cl2N4O2S
Molecular weight
543.520000
Exact mass
542.131002
XLogP
5.7525
TPSA
56.2200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 840.00000000 nM
1 activity record(s) imported
InChIKey
BGUKZJSLKDRKJE-LADGPHEKSA-N
SMILES
CC(=O)N1CCN(C(=O)C2=C(C(C)C)N3C(=N[C@@H](c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CC1
Aliases
BDBM50392540 (preferred) 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone (source_name) BDBM50392540 (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:BDBM50392540 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392540 Open - 10.1016/j.bmcl.2012.08.086 PMID: 22995624
PubChem CID71458426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)C2=C(C(C)C)N3C(=N[C@@H](c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054956/BDB054956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054956/BDB054956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054956/BDB054956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054956/BDB054956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054956/BDB054956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50392540 IC50 840 nM Moderate DOI: 10.1016/j.bmcl.2012.08.086
PMID: 22995624 		1