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PubMed code 20031420

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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))
BDBM50309551
PNG
(17alpha-(17-1,2,3-Triazolmethyl)ethynyl-estra-1,3,...)
Show SMILES Cn1cc(nn1)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C |r|
Show InChI InChI=1S/C21H27N3O2/c1-20-9-7-16-15-6-4-14(25)11-13(15)3-5-17(16)18(20)8-10-21(20,26)19-12-24(2)23-22-19/h4,6,11-12,16-18,25-26H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+,21-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha by liquid scintillation counting


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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309557
PNG
(CHEMBL592868 | estrogen)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C |r|
Show InChI InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h5,7,13,17-19,22-23H,4,6,8-9,11-12H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
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Article
PubMed
n/an/an/an/a 0.0280n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309553
PNG
(CHEMBL605828 | Per-6-(estradiol-17-(1H-1,2,3-triaz...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)c1cn(CC[C@H]2O[C@@H]3O[C@@H]4[C@@H](Cn5cc(nn5)[C@]5(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@]56C)O[C@H](O[C@@H]5[C@@H](Cn6cc(nn6)[C@]6(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@]67C)O[C@H](O[C@@H]6[C@@H](Cn7cc(nn7)[C@]7(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@]78C)O[C@H](O[C@@H]7[C@@H](Cn8cc(nn8)[C@]8(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@]89C)O[C@H](O[C@@H]8[C@@H](Cn9cc(nn9)[C@]9(O)CC[C@H]%10[C@@H]%11CCc%12cc(O)ccc%12[C@H]%11CC[C@]9%10C)O[C@H](O[C@@H]9[C@@H](Cn%10cc(nn%10)[C@]%10(O)CC[C@H]%11[C@@H]%12CCc%13cc(O)ccc%13[C@H]%12CC[C@]%10%11C)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/C183H233N21O42/c1-170-51-36-107-100-29-15-93(205)66-86(100)8-22-114(107)121(170)43-58-177(170,226)135-79-198(191-184-135)65-50-128-156-142(212)149(219)163(233-128)241-157-129(73-199-80-136(185-192-199)178(227)59-44-122-115-23-9-87-67-94(206)16-30-101(87)108(115)37-52-171(122,178)2)235-165(151(221)144(157)214)243-159-131(75-201-82-138(187-194-201)180(229)61-46-124-117-25-11-89-69-96(208)18-32-103(89)110(117)39-54-173(124,180)4)237-167(153(223)146(159)216)245-161-133(77-203-84-140(189-196-203)182(231)63-48-126-119-27-13-91-71-98(210)20-34-105(91)112(119)41-56-175(126,182)6)239-169(155(225)148(161)218)246-162-134(78-204-85-141(190-197-204)183(232)64-49-127-120-28-14-92-72-99(211)21-35-106(92)113(120)42-57-176(127,183)7)238-168(154(224)147(162)217)244-160-132(76-202-83-139(188-195-202)181(230)62-47-125-118-26-12-90-70-97(209)19-33-104(90)111(118)40-55-174(125,181)5)236-166(152(222)145(160)215)242-158-130(234-164(240-156)150(220)143(158)213)74-200-81-137(186-193-200)179(228)60-45-123-116-24-10-88-68-95(207)17-31-102(88)109(116)38-53-172(123,179)3/h15-21,29-35,66-72,79-85,107-134,142-169,205-232H,8-14,22-28,36-65,73-78H2,1-7H3/t107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170+,171+,172+,173+,174+,175+,176+,177-,178-,179-,180-,181-,182-,183-/m1/s1
PDB

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PubMed
n/an/an/an/a 2n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Activation of ERalpha-mediated ERE activity in human T47D/PKC cells coexpressing PKCalpha after 18 hrs by luciferase reporter gene assay


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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309551
PNG
(17alpha-(17-1,2,3-Triazolmethyl)ethynyl-estra-1,3,...)
Show SMILES Cn1cc(nn1)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C |r|
Show InChI InChI=1S/C21H27N3O2/c1-20-9-7-16-15-6-4-14(25)11-13(15)3-5-17(16)18(20)8-10-21(20,26)19-12-24(2)23-22-19/h4,6,11-12,16-18,25-26H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+,21-/m1/s1
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n/an/an/an/a 27n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309550
PNG
(17alpha-[(4-Hydroxymethylphenyl)]ethynyl-estra-1,3...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1ccc(CO)cc1 |r|
Show InChI InChI=1S/C27H30O3/c1-26-13-11-23-22-9-7-21(29)16-20(22)6-8-24(23)25(26)12-15-27(26,30)14-10-18-2-4-19(17-28)5-3-18/h2-5,7,9,16,23-25,28-30H,6,8,11-13,15,17H2,1H3/t23-,24-,25+,26+,27+/m1/s1
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n/an/an/an/a 27n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309554
PNG
(CHEMBL577623 | Mono-6-(17-estradiolphenylmethylami...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1ccc(CNC[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)cc1 |r|
Show InChI InChI=1S/C69H99NO36/c1-68-13-11-30-29-9-7-28(77)16-27(29)6-8-31(30)32(68)12-15-69(68,92)14-10-25-2-4-26(5-3-25)17-70-18-33-54-40(78)47(85)61(93-33)101-55-34(19-71)95-63(49(87)42(55)80)103-57-36(21-73)97-65(51(89)44(57)82)105-59-38(23-75)99-67(53(91)46(59)84)106-60-39(24-76)98-66(52(90)45(60)83)104-58-37(22-74)96-64(50(88)43(58)81)102-56-35(20-72)94-62(100-54)48(86)41(56)79/h2-5,7,9,16,30-67,70-92H,6,8,11-13,15,17-24H2,1H3/t30-,31-,32+,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-,63-,64-,65-,66-,67-,68+,69+/m1/s1
PDB

UniProtKB/SwissProt

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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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309559
PNG
(CHEMBL606169)
Show SMILES [#6]-[#6]-[#7]-c1cc2-[#6]-[#6](-[#6]-[#6]=[#7]-[#6]-[#6])=[#6](\[#6]=[#6](/[#6])-[#6])-[#6](-c2cc1-[#6])-c1ccccc1-[#6](=O)-[#8]-c1ccc2-[#6@H]-3-[#6]-[#6][C@@]4([#6])[#6@@H](-[#6]-[#6][C@@]4([#8])c4cn(-[#6]-[#6@H]-5-[#8]-[#6@@H]-6-[#8]-[#6@@H]-7-[#6@@H](-[#6]-n8cc(nn8)[C@]8([#8])[#6]-[#6]-[#6@H]9-[#6@@H]-%10-[#6]-[#6]-c%11cc(-[#8]-[#6](=O)-c%12ccccc%12-[#6]-%12-c%13cc(-[#6])c(-[#7]-[#6]-[#6])cc%13-[#6]-c%13cc(-[#7]-[#6]-[#6])c(-[#6])cc-%12%13)ccc%11-[#6@H]-%10-[#6]-[#6][C@]89[#6])-[#8]-[#6@H](-[#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%13ccccc%13-[#6]-%13-c%14cc(-[#6])c(-[#7]-[#6]-[#6])cc%14-[#6]-c%14cc(-[#7]-[#6]-[#6])c(-[#6])cc-%13%14)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%14ccccc%14-[#6]-%14-c%15cc(-[#6])c(-[#7]-[#6]-[#6])cc%15-[#6]-c%15cc(-[#7]-[#6]-[#6])c(-[#6])cc-%14%15)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%15ccccc%15-[#6]-%15-c%16cc(-[#6])c(-[#7]-[#6]-[#6])cc%16-[#6]-c%16cc(-[#7]-[#6]-[#6])c(-[#6])cc-%15%16)ccc%14-[#6@H]-%13-[#6]-[#6][C@]%11%12[#6])-[#8]-[#6@H](-[#8]-[#6@@H]-%11-[#6@@H](-[#6]-[#6]-n%12cc(nn%12)[C@]%12([#8])[#6]-[#6]-[#6@H]%13-[#6@@H]-%14-[#6]-[#6]-c%15cc(-[#8]-[#6](=O)-c%16ccccc%16-[#6]-%16-c%17cc(-[#6])c(-[#7]-[#6]-[#6])cc%17-[#6]-c%17cc(-[#7]-[#6]-[#6])c(-[#6])cc-%16%17)ccc%15-[#6@H]-%14-[#6]-[#6][C@]%12%13[#6])-[#8]-[#6@H](-[#8]-[#6@@H]-%12-[#6@@H](-[#6]-n%13cc(nn%13)[C@]%13([#8])[#6]-[#6]-[#6@H]%14-[#6@@H]-%15-[#6]-[#6]-c%16cc(-[#8]-[#6](=O)-c%17ccccc%17-[#6]-%17-c%18cc(-[#6])c(-[#7]-[#6]-[#6])cc%18-[#6]-c%18cc(-[#7]-[#6]-[#6])c(-[#6])cc-%17%18)ccc%16-[#6@H]-%15-[#6]-[#6][C@]%13%14[#6])-[#8]-[#6@H](-[#8]-[#6@H]-5-[#6@H](-[#8])-[#6@H]-6-[#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])-[#6@H](-[#8])-[#6@H]-7-[#8])nn4)-[#6@@H]-3-[#6]-[#6]-c2c1 |r,w:9.8,t:12|
Show InChI InChI=1S/C373H433N35O49/c1-37-374-137-121-214-153-215-167-291(375-38-2)194(17)140-271(215)318(270(214)139-193(15)16)256-65-51-58-72-263(256)346(423)437-228-86-100-236-208(160-228)80-94-250-243(236)108-126-363(33)287(250)117-133-370(363,433)314-189-405(398-391-314)182-307-342-329(413)336(420)357(448-307)456-344-309(184-407-191-316(393-400-407)372(435)135-119-289-254-98-84-212-165-233(91-105-240(212)247(254)112-128-365(289,372)35)442-351(428)268-77-63-56-70-261(268)323-280-149-203(26)300(384-47-11)176-224(280)158-225-177-301(385-48-12)204(27)150-281(225)323)450-359(338(422)331(344)415)457-345-310(185-408-192-317(394-401-408)373(436)136-120-290-255-99-85-213-166-234(92-106-241(213)248(255)113-129-366(290,373)36)443-352(429)269-78-64-57-71-262(269)324-282-151-205(28)302(386-49-13)178-226(282)159-227-179-303(387-50-14)206(29)152-283(227)324)449-358(337(421)330(345)414)455-343-308(183-406-190-315(392-399-406)371(434)134-118-288-253-97-83-211-164-232(90-104-239(211)246(253)111-127-364(288,371)34)441-350(427)267-76-62-55-69-260(267)322-278-147-201(24)298(382-45-9)174-222(278)157-223-175-299(383-46-10)202(25)148-279(223)322)447-356(335(419)328(343)412)453-341-306(181-404-188-313(390-397-404)369(432)132-116-286-252-96-82-210-163-231(89-103-238(210)245(252)110-125-362(286,369)32)440-349(426)266-75-61-54-68-259(266)321-276-145-199(22)296(380-43-7)172-220(276)156-221-173-297(381-44-8)200(23)146-277(221)321)445-354(333(417)326(341)410)451-339-304(122-138-402-186-311(388-395-402)367(430)130-114-284-249-93-79-207-161-229(87-101-235(207)242(249)107-123-360(284,367)30)438-347(424)264-73-59-52-66-257(264)319-272-141-195(18)292(376-39-3)168-216(272)154-217-169-293(377-40-4)196(19)142-273(217)319)444-353(332(416)325(339)409)452-340-305(446-355(454-342)334(418)327(340)411)180-403-187-312(389-396-403)368(431)131-115-285-251-95-81-209-162-230(88-102-237(209)244(251)109-124-361(285,368)31)439-348(425)265-74-60-53-67-258(265)320-274-143-197(20)294(378-41-5)170-218(274)155-219-171-295(379-42-6)198(21)144-275(219)320/h51-78,86-92,100-106,137,139-152,160-179,186-192,242-255,284-290,304-310,318-345,353-359,375-387,409-422,430-436H,37-50,79-85,93-99,107-136,138,153-159,180-185H2,1-36H3/t242-,243-,244-,245-,246-,247-,248-,249-,250-,251-,252-,253-,254-,255-,284+,285+,286+,287+,288+,289+,290+,304-,305-,306-,307-,308-,309-,310-,318?,325-,326-,327-,328-,329-,330-,331-,332-,333-,334-,335-,336-,337-,338-,339-,340-,341-,342-,343-,344-,345-,353-,354-,355-,356-,357-,358-,359-,360+,361+,362+,363+,364+,365+,366+,367-,368-,369-,370-,371-,372-,373-/m1/s1
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Article
PubMed
n/an/an/an/a 2.60E+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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309553
PNG
(CHEMBL605828 | Per-6-(estradiol-17-(1H-1,2,3-triaz...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)c1cn(CC[C@H]2O[C@@H]3O[C@@H]4[C@@H](Cn5cc(nn5)[C@]5(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@]56C)O[C@H](O[C@@H]5[C@@H](Cn6cc(nn6)[C@]6(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@]67C)O[C@H](O[C@@H]6[C@@H](Cn7cc(nn7)[C@]7(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@]78C)O[C@H](O[C@@H]7[C@@H](Cn8cc(nn8)[C@]8(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@]89C)O[C@H](O[C@@H]8[C@@H](Cn9cc(nn9)[C@]9(O)CC[C@H]%10[C@@H]%11CCc%12cc(O)ccc%12[C@H]%11CC[C@]9%10C)O[C@H](O[C@@H]9[C@@H](Cn%10cc(nn%10)[C@]%10(O)CC[C@H]%11[C@@H]%12CCc%13cc(O)ccc%13[C@H]%12CC[C@]%10%11C)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/C183H233N21O42/c1-170-51-36-107-100-29-15-93(205)66-86(100)8-22-114(107)121(170)43-58-177(170,226)135-79-198(191-184-135)65-50-128-156-142(212)149(219)163(233-128)241-157-129(73-199-80-136(185-192-199)178(227)59-44-122-115-23-9-87-67-94(206)16-30-101(87)108(115)37-52-171(122,178)2)235-165(151(221)144(157)214)243-159-131(75-201-82-138(187-194-201)180(229)61-46-124-117-25-11-89-69-96(208)18-32-103(89)110(117)39-54-173(124,180)4)237-167(153(223)146(159)216)245-161-133(77-203-84-140(189-196-203)182(231)63-48-126-119-27-13-91-71-98(210)20-34-105(91)112(119)41-56-175(126,182)6)239-169(155(225)148(161)218)246-162-134(78-204-85-141(190-197-204)183(232)64-49-127-120-28-14-92-72-99(211)21-35-106(92)113(120)42-57-176(127,183)7)238-168(154(224)147(162)217)244-160-132(76-202-83-139(188-195-202)181(230)62-47-125-118-26-12-90-70-97(209)19-33-104(90)111(118)40-55-174(125,181)5)236-166(152(222)145(160)215)242-158-130(234-164(240-156)150(220)143(158)213)74-200-81-137(186-193-200)179(228)60-45-123-116-24-10-88-68-95(207)17-31-102(88)109(116)38-53-172(123,179)3/h15-21,29-35,66-72,79-85,107-134,142-169,205-232H,8-14,22-28,36-65,73-78H2,1-7H3/t107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170+,171+,172+,173+,174+,175+,176+,177-,178-,179-,180-,181-,182-,183-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 200n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309553
PNG
(CHEMBL605828 | Per-6-(estradiol-17-(1H-1,2,3-triaz...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)c1cn(CC[C@H]2O[C@@H]3O[C@@H]4[C@@H](Cn5cc(nn5)[C@]5(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@]56C)O[C@H](O[C@@H]5[C@@H](Cn6cc(nn6)[C@]6(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@]67C)O[C@H](O[C@@H]6[C@@H](Cn7cc(nn7)[C@]7(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@]78C)O[C@H](O[C@@H]7[C@@H](Cn8cc(nn8)[C@]8(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@]89C)O[C@H](O[C@@H]8[C@@H](Cn9cc(nn9)[C@]9(O)CC[C@H]%10[C@@H]%11CCc%12cc(O)ccc%12[C@H]%11CC[C@]9%10C)O[C@H](O[C@@H]9[C@@H](Cn%10cc(nn%10)[C@]%10(O)CC[C@H]%11[C@@H]%12CCc%13cc(O)ccc%13[C@H]%12CC[C@]%10%11C)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/C183H233N21O42/c1-170-51-36-107-100-29-15-93(205)66-86(100)8-22-114(107)121(170)43-58-177(170,226)135-79-198(191-184-135)65-50-128-156-142(212)149(219)163(233-128)241-157-129(73-199-80-136(185-192-199)178(227)59-44-122-115-23-9-87-67-94(206)16-30-101(87)108(115)37-52-171(122,178)2)235-165(151(221)144(157)214)243-159-131(75-201-82-138(187-194-201)180(229)61-46-124-117-25-11-89-69-96(208)18-32-103(89)110(117)39-54-173(124,180)4)237-167(153(223)146(159)216)245-161-133(77-203-84-140(189-196-203)182(231)63-48-126-119-27-13-91-71-98(210)20-34-105(91)112(119)41-56-175(126,182)6)239-169(155(225)148(161)218)246-162-134(78-204-85-141(190-197-204)183(232)64-49-127-120-28-14-92-72-99(211)21-35-106(92)113(120)42-57-176(127,183)7)238-168(154(224)147(162)217)244-160-132(76-202-83-139(188-195-202)181(230)62-47-125-118-26-12-90-70-97(209)19-33-104(90)111(118)40-55-174(125,181)5)236-166(152(222)145(160)215)242-158-130(234-164(240-156)150(220)143(158)213)74-200-81-137(186-193-200)179(228)60-45-123-116-24-10-88-68-95(207)17-31-102(88)109(116)38-53-172(123,179)3/h15-21,29-35,66-72,79-85,107-134,142-169,205-232H,8-14,22-28,36-65,73-78H2,1-7H3/t107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170+,171+,172+,173+,174+,175+,176+,177-,178-,179-,180-,181-,182-,183-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>100n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Activation of ERalpha-mediated ERE activity in human T47D/neo cells after 18 hrs by luciferase reporter gene assay


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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309558
PNG
(16-(4-{[(1-{3-[fluoro(methoxy)phosphoryl]propyl}-1...)
Show 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] |r,c:415,t:6|
Show InChI InChI=1S/C350H402N32O60/c1-45-183-135-192-148-261(366(25)26)172(5)124-243(192)285(242(183)123-171(3)4)230-53-47-59-236(291(230)318(398)399)324(410)423-203-73-87-210-186(142-203)66-80-224-217(210)94-109-338(17)255(224)101-116-345(338,417)279-165-377(359-352-279)158-272-312-299(386)306(393)332(431-272)439-314-274(160-379-167-281(354-361-379)347(419)121-106-260-229-85-71-191-147-208(78-92-215(191)222(229)99-114-343(260,347)22)428-329(415)241-64-52-58-235(296(241)323(408)409)290-244-125-173(6)262(367(27)28)149-193(244)136-184(46-2)253(290)134-182(15)365(23)24)433-334(308(395)301(314)388)441-316-276(162-381-169-283(356-363-381)349(421)119-104-258-227-83-69-189-145-206(76-90-213(189)220(227)97-112-341(258,349)20)426-327(413)239-62-50-56-233(294(239)321(404)405)288-249-130-178(11)267(372(37)38)154-198(249)139-199-155-268(373(39)40)179(12)131-250(199)288)435-336(310(397)303(316)390)442-317-277(163-382-170-284(357-364-382)350(422)120-105-259-228-84-70-190-146-207(77-91-214(190)221(228)98-113-342(259,350)21)427-328(414)240-63-51-57-234(295(240)322(406)407)289-251-132-180(13)269(374(41)42)156-200(251)140-201-157-270(375(43)44)181(14)133-252(201)289)434-335(309(396)302(317)389)440-315-275(161-380-168-282(355-362-380)348(420)118-103-257-226-82-68-188-144-205(75-89-212(188)219(226)96-111-340(257,348)19)425-326(412)238-61-49-55-232(293(238)320(402)403)287-247-128-176(9)265(370(33)34)152-196(247)138-197-153-266(371(35)36)177(10)129-248(197)287)432-333(307(394)300(315)387)438-313-273(430-331(305(392)298(313)385)436-311-271(429-330(437-312)304(391)297(311)384)107-122-376-164-278(351-358-376)344(416)115-100-254-223-79-65-185-141-202(383)72-86-209(185)216(223)93-108-337(254,344)16)159-378-166-280(353-360-378)346(418)117-102-256-225-81-67-187-143-204(74-88-211(187)218(225)95-110-339(256,346)18)424-325(411)237-60-48-54-231(292(237)319(400)401)286-245-126-174(7)263(368(29)30)150-194(245)137-195-151-264(369(31)32)175(8)127-246(195)286/h45-64,72-78,86-92,123-134,141-157,164-170,216-229,254-260,271-277,285-290,297-317,330-336,383-397,416-422H,1-2,65-71,79-85,93-122,135-140,158-163H2,3-44H3,(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)/b182-134+/t216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,254+,255+,256+,257+,258+,259+,260+,271-,272-,273-,274-,275-,276-,277-,285?,290?,297-,298-,299-,300-,301-,302-,303-,304-,305-,306-,307-,308-,309-,310-,311-,312-,313-,314-,315-,316-,317-,330-,331-,332-,333-,334-,335-,336-,337+,338+,339+,340+,341+,342+,343+,344-,345-,346-,347-,348-,349-,350-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.50E+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
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

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50309555
PNG
(17alpha-(4-Aminophenyl)ethynyl-estra-1,3,5(10)-tri...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1ccc(N)cc1 |r|
Show InChI InChI=1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 10n/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
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50309556
PNG
(CHEMBL604989 | Per-6-(estradiol-17-ethynylbenzylam...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1ccc(CNC[C@H]2O[C@@H]3O[C@@H]4[C@@H](CNCc5ccc(cc5)C#C[C@]5(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@]56C)O[C@H](O[C@@H]5[C@@H](CNCc6ccc(cc6)C#C[C@]6(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@]67C)O[C@H](O[C@@H]6[C@@H](CNCc7ccc(cc7)C#C[C@]7(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@]78C)O[C@H](O[C@@H]7[C@@H](CNCc8ccc(cc8)C#C[C@]8(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@]89C)O[C@H](O[C@@H]8[C@@H](CNCc9ccc(cc9)C#C[C@]9(O)CC[C@H]%10[C@@H]%11CCc%12cc(O)ccc%12[C@H]%11CC[C@]9%10C)O[C@H](O[C@@H]9[C@@H](CNCc%10ccc(cc%10)C#C[C@]%10(O)CC[C@H]%11[C@@H]%12CCc%13cc(O)ccc%13[C@H]%12CC[C@]%10%11C)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)cc1 |r|
Show InChI InChI=1S/C231H273N7O42/c1-218-85-71-162-155-57-43-148(239)106-141(155)36-50-169(162)176(218)78-99-225(218,260)92-64-127-8-22-134(23-9-127)113-232-120-183-204-190(246)197(253)211(267-183)275-205-184(121-233-114-135-24-10-128(11-25-135)65-93-226(261)100-79-177-170-51-37-142-107-149(240)44-58-156(142)163(170)72-86-219(177,226)2)269-213(199(255)192(205)248)277-207-186(123-235-116-137-28-14-130(15-29-137)67-95-228(263)102-81-179-172-53-39-144-109-151(242)46-60-158(144)165(172)74-88-221(179,228)4)271-215(201(257)194(207)250)279-209-188(125-237-118-139-32-18-132(19-33-139)69-97-230(265)104-83-181-174-55-41-146-111-153(244)48-62-160(146)167(174)76-90-223(181,230)6)273-217(203(259)196(209)252)280-210-189(126-238-119-140-34-20-133(21-35-140)70-98-231(266)105-84-182-175-56-42-147-112-154(245)49-63-161(147)168(175)77-91-224(182,231)7)272-216(202(258)195(210)251)278-208-187(124-236-117-138-30-16-131(17-31-138)68-96-229(264)103-82-180-173-54-40-145-110-152(243)47-61-159(145)166(173)75-89-222(180,229)5)270-214(200(256)193(208)249)276-206-185(268-212(274-204)198(254)191(206)247)122-234-115-136-26-12-129(13-27-136)66-94-227(262)101-80-178-171-52-38-143-108-150(241)45-59-157(143)164(171)73-87-220(178,227)3/h8-35,43-49,57-63,106-112,162-217,232-266H,36-42,50-56,71-91,99-105,113-126H2,1-7H3/t162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176+,177+,178+,179+,180+,181+,182+,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218+,219+,220+,221+,222+,223+,224+,225+,226+,227+,228+,229+,230+,231+/m1/s1
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antibodypedia
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UniChem

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PubMed
n/an/an/an/a 300n/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
* indicates data uncertainty>20%