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BDBM50523701

E3L059140
Internal ID: BDB059140
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB059140/BDB059140.sdf
Basic Properties
Compound ID
E3L059140
Internal ID
BDB059140
Molecular formula
C25H18BrNO2S
Molecular weight
476.395000
Exact mass
475.024162
XLogP
6.2840
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
Ki unknown 19800.00000000 nM
1 activity record(s) imported
InChIKey
CRFIMGYHOAFGBA-DFBJGRDBSA-N
SMILES
O=C(C1=CC[C@@H](c2ccc(Br)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1
Aliases
BDBM50523701 (preferred) (3S,3'S)-6'-benzoyl-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (source_name) BDBM50523701 (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:BDBM50523701 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523701 Open - 10.1016/j.bmcl.2019.04.037 PMID: 31047751
PubChem CID155544506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1=CC[C@@H](c2ccc(Br)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059140/BDB059140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059140/BDB059140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059140/BDB059140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059140/BDB059140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059140/BDB059140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50523701 Ki 19800 nM Low DOI: 10.1016/j.bmcl.2019.04.037
PMID: 31047751 		1