BDBM50309558 16-(4-{[(1-{3-[fluoro(methoxy)phosphoryl]propyl}-1H-1,2,3-triazol-4-yl)methyl]sulfamoyl}-2-(hydroxysulfinato)phenyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium::CHEMBL609158

SMILES [#6]-[#7](-[#6])-[#6](\[#6])=[#6]\[#6]-1=[#6](-[#6]-c2cc(-[#7](-[#6])-[#6])c(-[#6])cc2-[#6]1-c1cccc(-[#6](=O)-[#8]-c2ccc3-[#6@H]-4-[#6]-[#6][C@@]5([#6])[#6@@H](-[#6]-[#6][C@@]5([#8])c5cn(-[#6]-[#6@H]-6-[#8]-[#6@@H]-7-[#8]-[#6@@H]-8-[#6@@H](-[#6]-n9cc(nn9)[C@]9([#8])[#6]-[#6]-[#6@H]%10-[#6@@H]-%11-[#6]-[#6]-c%12cc(-[#8]-[#6](=O)-c%13cccc(-[#6]-%14-c%15cc(-[#6])c(cc%15-[#6]-c%15cc(-[#7](-[#6])-[#6])c(-[#6])cc-%14%15)-[#7](-[#6])-[#6])c%13-[#6](-[#8])=O)ccc%12-[#6@H]-%11-[#6]-[#6][C@]9%10[#6])-[#8]-[#6@H](-[#8]-[#6@@H]-9-[#6@@H](-[#6]-n%10cc(nn%10)[C@]%10([#8])[#6]-[#6]-[#6@H]%11-[#6@@H]-%12-[#6]-[#6]-c%13cc(-[#8]-[#6](=O)-c%14cccc(-[#6]-%15-c%16cc(-[#6])c(cc%16-[#6]-c%16cc(-[#7](-[#6])-[#6])c(-[#6])cc-%15%16)-[#7](-[#6])-[#6])c%14-[#6](-[#8])=O)ccc%13-[#6@H]-%12-[#6]-[#6][C@]%10%11[#6])-[#8]-[#6@H](-[#8]-[#6@@H]-%10-[#6@@H](-[#6]-n%11cc(nn%11)[C@]%11([#8])[#6]-[#6]-[#6@H]%12-[#6@@H]-%13-[#6]-[#6]-c%14cc(-[#8]-[#6](=O)-c%15cccc(-[#6]-%16-c%17cc(-[#6])c(cc%17-[#6]-c%17cc(-[#7](-[#6])-[#6])c(-[#6])cc-%16%17)-[#7](-[#6])-[#6])c%15-[#6](-[#8])=O)ccc%14-[#6@H]-%13-[#6]-[#6][C@]%11%12[#6])-[#8]-[#6@H](-[#8]-[#6@@H]-%11-[#6@@H](-[#6]-n%12cc(nn%12)[C@]%12([#8])[#6]-[#6]-[#6@H]%13-[#6@@H]-%14-[#6]-[#6]-c%15cc(-[#8]-[#6](=O)-c%16cccc(-[#6]-%17-c%18cc(-[#6])c(cc%18-[#6]-c%18cc(-[#7](-[#6])-[#6])c(-[#6])cc-%17%18)-[#7](-[#6])-[#6])c%16-[#6](-[#8])=O)ccc%15-[#6@H]-%14-[#6]-[#6][C@]%12%13[#6])-[#8]-[#6@H](-[#8]-[#6@@H]-%12-[#6@@H](-[#6]-[#6]-n%13cc(nn%13)[C@]%13([#8])[#6]-[#6]-[#6@H]%14-[#6@@H]-%15-[#6]-[#6]-c%16cc(-[#8])ccc%16-[#6@H]-%15-[#6]-[#6][C@]%13%14[#6])-[#8]-[#6@H](-[#8]-[#6@@H]-%13-[#6@@H](-[#6]-n%14cc(nn%14)[C@]%14([#8])[#6]-[#6]-[#6@H]%15-[#6@@H]-%16-[#6]-[#6]-c%17cc(-[#8]-[#6](=O)-c%18cccc(-[#6]-%19-[#6](\[#6]=[#6](\[#6])-[#6])=[#6](-[#6]-c%20cc(-[#7](-[#6])-[#6])c(-[#6])cc-%19%20)-[#6]=[#6])c%18-[#6](-[#8])=O)ccc%17-[#6@H]-%16-[#6]-[#6][C@]%14%15[#6])-[#8]-[#6@H](-[#8]-[#6@H]-6-[#6@H](-[#8])-[#6@H]-7-[#8])-[#6@H](-[#8])-[#6@H]-%13-[#8])-[#6@H](-[#8])-[#6@H]-%12-[#8])-[#6@H](-[#8])-[#6@H]-%11-[#8])-[#6@H](-[#8])-[#6@H]-%10-[#8])-[#6@H](-[#8])-[#6@H]-9-[#8])-[#6@H](-[#8])-[#6@H]-8-[#8])nn5)-[#6@@H]-4-[#6]-[#6]-c3c2)c1-[#6](-[#8])=O)-[#6]=[#6]

InChI Key InChIKey=YIPWQVUQCAVRIP-WKEVVRDLSA-N

Data  1 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50309558   

TargetEstrogen receptor(Homo sapiens (Human))
University Of Illinois At Chicago

Curated by ChEMBL
LigandPNGBDBM50309558(16-(4-{[(1-{3-[fluoro(methoxy)phosphoryl]propyl}-1...)
Affinity DataEC50:  1.50E+3nMAssay Description:Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning s...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed