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BDBM50523702

E3L059141
Internal ID: BDB059141
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB059141/BDB059141.sdf
Basic Properties
Compound ID
E3L059141
Internal ID
BDB059141
Molecular formula
C23H16BrNO3S
Molecular weight
466.356000
Exact mass
465.003426
XLogP
5.8770
TPSA
59.3100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
Ki unknown 43800.00000000 nM
1 activity record(s) imported
InChIKey
HJJNXAVAFMNKOB-WNSKOXEYSA-N
SMILES
O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccco1
Aliases
BDBM50523702 (preferred) (3S,3'S)-4-bromo-6'-(furan-2-carbonyl)-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (source_name) BDBM50523702 (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:BDBM50523702 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523702 Open - 10.1016/j.bmcl.2019.04.037 PMID: 31047751
PubChem CID155558976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059141/BDB059141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059141/BDB059141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059141/BDB059141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059141/BDB059141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059141/BDB059141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50523702 Ki 43800 nM Low DOI: 10.1016/j.bmcl.2019.04.037
PMID: 31047751 		1