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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM50309552'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))		BDBM50309552
PNG
(CHEMBL605714 | Mono-6-(17-estradiol-17-(1H-1,2,3-t...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)c1cn(C[C@H]2O[C@@H]3O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@H]3O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn1 |r|
Show InChI InChI=1S/C62H93N3O36/c1-61-8-6-22-21-5-3-20(72)10-19(21)2-4-23(22)24(61)7-9-62(61,87)32-12-65(64-63-32)11-25-47-33(73)40(80)54(88-25)96-48-26(13-66)90-56(42(82)35(48)75)98-50-28(15-68)92-58(44(84)37(50)77)100-52-30(17-70)94-60(46(86)39(52)79)101-53-31(18-71)93-59(45(85)38(53)78)99-51-29(16-69)91-57(43(83)36(51)76)97-49-27(14-67)89-55(95-47)41(81)34(49)74/h3,5,10,12,22-31,33-60,66-87H,2,4,6-9,11,13-18H2,1H3/t22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62-/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 4.00E+3n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning s...

Bioorg Med Chem 18: 809-21 (2010)


Article DOI: 10.1016/j.bmc.2009.11.046
BindingDB Entry DOI: 10.7270/Q28K797G
More data for this
Ligand-Target Pair