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PubMed code 19522501

Compile data set for download or QSAR
Found 4 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
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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Article
PubMed
n/an/a 2.40n/an/an/an/an/a25



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/WSN/1933 H1N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent ass...


J Med Chem 52: 4903-10 (2009)


Article DOI: 10.1021/jm900515g
BindingDB Entry DOI: 10.7270/Q21N8227
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50293817
PNG
(CHEMBL556810)
Show SMILES [H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](OC(=O)NCc1cn(CCOCCOCCOCCOCCNC(=O)COc2ccc(cc2)-c2c3ccc(n3)c(-c3ccc(OCC(=O)NCCOCCOCCOCCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@]5([H])OC(=C[C@H](NC(N)=N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc([nH]3)c(-c3ccc(OCC(=O)NCCOCCOCCOCCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@]5([H])OC(=C[C@H](NC(N)=N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc(n3)c(-c3ccc(OCC(=O)NCCOCCOCCOCCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@]5([H])OC(=C[C@H](NC(N)=N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc2[nH]3)nn1)[C@@H](O)CO |r,c:3,101,169,237|
Show InChI InChI=1S/C156H210N40O56/c1-89(201)173-133-113(181-149(157)158)69-121(145(213)214)245-141(133)137(117(205)81-197)249-153(221)169-73-97-77-193(189-185-97)33-41-229-49-57-237-65-61-233-53-45-225-37-29-165-125(209)85-241-101-13-5-93(6-14-101)129-105-21-23-107(177-105)130(94-7-15-102(16-8-94)242-86-126(210)166-30-38-226-46-54-234-62-66-238-58-50-230-42-34-194-78-98(186-190-194)74-170-154(222)250-138(118(206)82-198)142-134(174-90(2)202)114(182-150(159)160)70-122(246-142)146(215)216)109-25-27-111(179-109)132(96-11-19-104(20-12-96)244-88-128(212)168-32-40-228-48-56-236-64-68-240-60-52-232-44-36-196-80-100(188-192-196)76-172-156(224)252-140(120(208)84-200)144-136(176-92(4)204)116(184-152(163)164)72-124(248-144)148(219)220)112-28-26-110(180-112)131(108-24-22-106(129)178-108)95-9-17-103(18-10-95)243-87-127(211)167-31-39-227-47-55-235-63-67-239-59-51-231-43-35-195-79-99(187-191-195)75-171-155(223)251-139(119(207)83-199)143-135(175-91(3)203)115(183-151(161)162)71-123(247-143)147(217)218/h5-28,69-72,77-80,113-120,133-144,177,180,197-200,205-208H,29-68,73-76,81-88H2,1-4H3,(H,165,209)(H,166,210)(H,167,211)(H,168,212)(H,169,221)(H,170,222)(H,171,223)(H,172,224)(H,173,201)(H,174,202)(H,175,203)(H,176,204)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H4,157,158,181)(H4,159,160,182)(H4,161,162,183)(H4,163,164,184)/b129-105-,129-106-,130-107-,130-109-,131-108-,131-110-,132-111-,132-112-/t113-,114-,115-,116-,117-,118+,119+,120+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+/m0/s1
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n/an/a 3.70n/an/an/an/an/a25



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/WSN/1933 H1N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent ass...


J Med Chem 52: 4903-10 (2009)


Article DOI: 10.1021/jm900515g
BindingDB Entry DOI: 10.7270/Q21N8227
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50293816
PNG
(CHEMBL564257)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N=C(N)N)C(O)=O)[C@H](OC(=O)NCc1cn(CCOCCOCCOCCNC(=O)COc2ccc(cc2)-c2c3ccc(n3)c(-c3ccc(OCC(=O)NCCOCCOCCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@@H]5OC(=C[C@H](N=C(N)N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc([nH]3)c(-c3ccc(OCC(=O)NCCOCCOCCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@@H]5OC(=C[C@H](N=C(N)N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc(n3)c(-c3ccc(OCC(=O)NCCOCCOCCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@@H]5OC(=C[C@H](N=C(N)N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc2[nH]3)nn1)[C@H](O)CO |r,wU:204.215,217.229,157.165,17.18,5.5,9.10,83.85,88.91,92.95,84.87,wD:203.213,208.219,212.223,143.149,144.151,148.155,152.159,4.3,236.253,97.101,c:7,93,157,221,(-14.71,-25.22,;-16.08,-25.94,;-16.15,-27.46,;-17.38,-25.11,;-18.74,-25.82,;-20.03,-24.99,;-21.4,-25.69,;-21.47,-27.23,;-20.17,-28.06,;-18.81,-27.35,;-17.52,-28.18,;-17.57,-29.72,;-16.29,-30.56,;-18.96,-30.45,;-22.85,-27.94,;-22.93,-29.49,;-24.14,-27.12,;-19.96,-23.46,;-18.6,-22.75,;-18.52,-21.21,;-19.81,-20.37,;-17.14,-20.5,;-17.07,-18.97,;-15.71,-18.26,;-14.48,-19.19,;-13.2,-18.31,;-11.66,-18.35,;-10.93,-19.7,;-9.39,-19.75,;-8.65,-21.09,;-7.12,-21.12,;-6.37,-22.48,;-4.83,-22.52,;-4.09,-23.87,;-2.55,-23.9,;-1.82,-25.25,;-.28,-25.29,;.45,-26.64,;1.99,-26.67,;2.79,-25.35,;2.74,-28.02,;4.28,-28.05,;5.49,-27.03,;5.16,-25.51,;6.3,-24.47,;7.77,-24.94,;8.1,-26.43,;6.97,-27.48,;8.9,-23.9,;8.56,-22.4,;7.14,-21.78,;7.29,-20.25,;8.8,-19.92,;9.57,-21.25,;9.17,-18.42,;8.06,-17.36,;8.45,-15.86,;7.34,-14.8,;5.85,-15.22,;4.75,-14.16,;3.27,-14.58,;2.16,-13.51,;.89,-14.38,;2.12,-11.97,;.76,-11.23,;.73,-9.69,;-.62,-8.97,;-.67,-7.42,;-2.02,-6.69,;-2.06,-5.15,;-3.42,-4.41,;-3.45,-2.87,;-4.8,-2.14,;-4.84,-.6,;-6.2,.14,;-6.25,1.69,;-7.59,2.43,;-7.29,3.93,;-8.34,5.06,;-9.84,4.73,;-11.05,5.67,;-10.85,7.2,;-12.48,5.09,;-13.7,6.02,;-13.49,7.55,;-12.09,8.13,;-14.73,8.52,;-14.53,10.01,;-15.12,5.44,;-16.29,6.47,;-17.73,5.97,;-18.03,4.45,;-16.89,3.44,;-17.2,1.94,;-18.66,1.47,;-18.98,-.06,;-19.83,2.46,;-15.41,3.93,;-14.25,2.92,;-14.56,1.4,;-13.4,.39,;-16.03,.91,;-18.88,7,;-20.37,6.5,;-18.58,8.51,;-5.77,4.13,;-5.12,2.72,;5.49,-16.72,;6.59,-17.79,;10.65,-17.98,;11.16,-16.53,;12.7,-16.58,;13.14,-18.04,;11.88,-18.92,;14.61,-18.48,;15.72,-17.41,;17.19,-17.84,;18.29,-16.76,;17.92,-15.27,;19.07,-14.24,;19.95,-12.99,;21.48,-13.13,;22.15,-14.53,;22.39,-11.89,;23.92,-12.04,;24.82,-10.8,;26.36,-10.95,;27.26,-9.7,;28.78,-9.86,;29.69,-8.61,;31.22,-8.77,;32.12,-7.52,;33.66,-7.67,;34.56,-6.42,;36.09,-6.58,;36.99,-5.33,;38.44,-5.84,;39.38,-4.61,;40.91,-4.64,;41.65,-5.99,;43.19,-6.01,;43.99,-4.69,;43.93,-7.36,;45.46,-7.39,;46.39,-6.16,;45.78,-4.74,;47.92,-6.34,;48.84,-5.11,;46.11,-8.8,;47.64,-8.79,;48.4,-10.13,;47.62,-11.47,;46.08,-11.45,;45.17,-12.7,;45.79,-14.1,;44.87,-15.34,;47.32,-14.28,;45.32,-10.11,;43.78,-10.15,;43.04,-11.5,;41.51,-11.54,;43.85,-12.82,;49.89,-9.73,;50.98,-10.81,;50.28,-8.24,;38.5,-3.34,;37.02,-3.78,;16.42,-14.85,;15.33,-15.93,;15.02,-19.97,;16.45,-20.52,;16.38,-22.06,;14.88,-22.46,;14.05,-21.16,;14.34,-23.9,;15.38,-25.03,;14.91,-26.5,;15.96,-27.63,;17.47,-27.28,;18.5,-28.42,;19.99,-28.78,;21.07,-27.68,;20.65,-26.2,;22.56,-28.07,;23.84,-27.21,;25.23,-27.9,;26.51,-27.05,;27.89,-27.74,;29.17,-26.89,;30.55,-27.58,;31.83,-26.73,;33.21,-27.42,;34.49,-26.57,;35.88,-27.25,;37.16,-26.41,;38.53,-27.1,;38.69,-28.64,;40.21,-28.95,;40.57,-30.44,;39.37,-31.42,;39.62,-32.94,;41.06,-33.49,;38.42,-33.92,;38.68,-35.44,;40.12,-35.98,;40.37,-37.5,;41.31,-35.01,;42.75,-35.56,;37.57,-36.52,;37.96,-38.01,;36.86,-39.08,;35.38,-38.66,;35,-37.17,;33.52,-36.76,;32.4,-37.82,;30.92,-37.42,;32.78,-39.33,;36.1,-36.1,;35.73,-34.61,;34.25,-34.18,;33.87,-32.69,;33.14,-35.26,;37.24,-40.57,;36.13,-41.66,;38.72,-41,;40.98,-27.61,;39.93,-26.47,;17.92,-25.81,;16.87,-24.68,;12.86,-24.34,;12.39,-25.81,;10.85,-25.83,;10.37,-24.37,;11.61,-23.44,;-13.65,-16.84,;-15.19,-16.8,;-21.26,-22.62,;-22.62,-23.33,;-21.19,-21.09,;-22.49,-20.25,)|
Show InChI InChI=1S/C148H194N40O52/c1-81(193)165-125-105(173-141(149)150)61-113(137(205)206)233-133(125)129(109(197)73-189)237-145(213)161-65-89-69-185(181-177-89)33-41-221-49-57-225-53-45-217-37-29-157-117(201)77-229-93-13-5-85(6-14-93)121-97-21-23-99(169-97)122(86-7-15-94(16-8-86)230-78-118(202)158-30-38-218-46-54-226-58-50-222-42-34-186-70-90(178-182-186)66-162-146(214)238-130(110(198)74-190)134-126(166-82(2)194)106(174-142(151)152)62-114(234-134)138(207)208)101-25-27-103(171-101)124(88-11-19-96(20-12-88)232-80-120(204)160-32-40-220-48-56-228-60-52-224-44-36-188-72-92(180-184-188)68-164-148(216)240-132(112(200)76-192)136-128(168-84(4)196)108(176-144(155)156)64-116(236-136)140(211)212)104-28-26-102(172-104)123(100-24-22-98(121)170-100)87-9-17-95(18-10-87)231-79-119(203)159-31-39-219-47-55-227-59-51-223-43-35-187-71-91(179-183-187)67-163-147(215)239-131(111(199)75-191)135-127(167-83(3)195)107(175-143(153)154)63-115(235-135)139(209)210/h5-28,61-64,69-72,105-112,125-136,169,172,189-192,197-200H,29-60,65-68,73-80H2,1-4H3,(H,157,201)(H,158,202)(H,159,203)(H,160,204)(H,161,213)(H,162,214)(H,163,215)(H,164,216)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,149,150,173)(H4,151,152,174)(H4,153,154,175)(H4,155,156,176)/b121-97-,121-98-,122-99-,122-101-,123-100-,123-102-,124-103-,124-104-/t105-,106-,107-,108-,109+,110+,111+,112+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+/m0/s1
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n/an/a 8.5n/an/an/an/an/a25



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/WSN/1933 H1N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent ass...


J Med Chem 52: 4903-10 (2009)


Article DOI: 10.1021/jm900515g
BindingDB Entry DOI: 10.7270/Q21N8227
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50293815
PNG
(CHEMBL554168)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N=C(N)N)C(O)=O)[C@H](OC(=O)NCc1cn(CCOCOc2ccc(cc2)-c2c3ccc(n3)c(-c3ccc(OCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@@H]5OC(=C[C@H](N=C(N)N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc([nH]3)c(-c3ccc(OCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@@H]5OC(=C[C@H](N=C(N)N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc(n3)c(-c3ccc(OCOCCn4cc(CNC(=O)O[C@H]([C@H](O)CO)[C@@H]5OC(=C[C@H](N=C(N)N)[C@H]5NC(C)=O)C(O)=O)nn4)cc3)c3ccc2[nH]3)nn1)[C@H](O)CO |r,wU:124.132,61.63,66.69,17.18,5.5,9.10,160.171,173.185,70.73,62.65,wD:115.122,75.79,192.209,4.3,159.169,164.175,110.116,119.126,111.118,168.179,c:7,71,124,177,(3.78,-18.61,;2.47,-19.43,;2.52,-20.97,;1.11,-18.7,;-.19,-19.51,;-1.55,-18.78,;-2.86,-19.58,;-2.82,-21.13,;-1.45,-21.85,;-.14,-21.05,;1.21,-21.77,;1.26,-23.31,;2.62,-24.05,;-.04,-24.12,;-4.12,-21.94,;-4.07,-23.47,;-5.48,-21.2,;-1.58,-17.24,;-.27,-16.44,;-.32,-14.9,;-1.67,-14.16,;1,-14.11,;.94,-12.57,;2.26,-11.76,;3.55,-12.6,;4.74,-11.63,;6.2,-12.14,;7.36,-11.14,;8.82,-11.65,;9.99,-10.65,;11.44,-11.17,;12.64,-10.14,;12.31,-8.63,;13.44,-7.59,;14.91,-8.05,;15.25,-9.55,;14.12,-10.6,;16.05,-7.01,;15.71,-5.51,;14.29,-4.9,;14.44,-3.36,;15.94,-3.03,;16.72,-4.36,;16.33,-1.54,;15.21,-.47,;15.59,1.02,;14.48,2.09,;13.01,1.67,;11.89,2.73,;10.41,2.3,;9.31,3.37,;7.83,2.94,;6.71,4,;5.24,3.57,;3.98,2.68,;2.75,3.6,;1.27,3.14,;1.05,1.62,;-.27,.83,;-1.62,1.58,;-.25,-.71,;-1.57,-1.5,;-2.91,-.75,;-2.93,.78,;-4.24,-1.55,;-5.57,-.8,;-1.54,-3.04,;-2.87,-3.81,;-2.87,-5.34,;-1.54,-6.11,;-.21,-5.34,;1.13,-6.11,;1.12,-7.65,;2.46,-8.43,;-.21,-8.43,;-.21,-3.79,;1.12,-3.02,;2.46,-3.78,;3.79,-3.01,;2.47,-5.32,;-4.19,-6.11,;-4.21,-7.65,;-5.54,-5.34,;3.24,5.06,;4.78,5.04,;12.64,.16,;13.74,-.9,;17.8,-1.1,;18.31,.35,;19.85,.31,;20.28,-1.16,;19.02,-2.04,;21.76,-1.6,;22.87,-.52,;24.35,-.95,;25.44,.12,;25.07,1.62,;26.22,2.64,;27.69,2.15,;28.83,3.17,;30.29,2.68,;31.45,3.7,;32.91,3.21,;34.17,2.34,;35.4,3.28,;36.87,2.84,;37.14,1.33,;38.59,.81,;39.77,1.79,;38.87,-.71,;40.31,-1.24,;41.64,-.48,;41.66,1.06,;42.98,-1.25,;44.32,-.49,;40.32,-2.78,;41.67,-3.53,;41.67,-5.07,;40.34,-5.86,;39.01,-5.09,;37.66,-5.83,;37.6,-7.37,;36.25,-8.11,;38.91,-8.18,;39,-3.56,;37.63,-2.84,;36.33,-3.67,;34.97,-2.95,;36.39,-5.21,;43.17,-5.46,;43.57,-6.96,;44.25,-4.37,;34.88,4.73,;33.34,4.69,;23.58,2.03,;22.48,.96,;22.17,-3.09,;23.61,-3.63,;23.53,-5.17,;22.04,-5.57,;21.2,-4.29,;21.49,-7.01,;22.53,-8.14,;22.07,-9.62,;23.11,-10.75,;24.62,-10.4,;25.66,-11.53,;27.16,-11.19,;28.21,-12.32,;29.71,-11.98,;30.76,-13.11,;32.26,-12.77,;33.47,-13.72,;34.75,-12.86,;36.07,-13.66,;35.94,-15.19,;37.2,-16.07,;38.59,-15.43,;37.21,-17.61,;38.55,-18.38,;39.88,-17.6,;41.21,-18.37,;39.86,-16.06,;41.2,-15.29,;38.56,-19.92,;39.9,-20.67,;39.9,-22.22,;38.58,-22.99,;37.24,-22.23,;35.92,-23.01,;35.92,-24.55,;34.6,-25.34,;37.26,-25.32,;37.23,-20.7,;35.9,-19.93,;34.57,-20.71,;33.23,-19.94,;34.58,-22.25,;41.25,-22.98,;41.26,-24.53,;42.58,-22.2,;34.33,-11.38,;32.79,-11.32,;25.07,-8.92,;24.02,-7.8,;20.01,-7.45,;19.54,-8.92,;18,-8.94,;17.52,-7.48,;18.75,-6.56,;4.2,-10.19,;2.65,-10.27,;-2.94,-16.51,;-4.25,-17.32,;-2.98,-14.97,;-4.33,-14.25,)|
Show InChI InChI=1S/C120H142N36O40/c1-57(161)133-97-81(141-113(121)122)37-89(109(169)170)189-105(97)101(85(165)49-157)193-117(177)129-41-65-45-153(149-145-65)29-33-181-53-185-69-13-5-61(6-14-69)93-73-21-23-75(137-73)94(62-7-15-70(16-8-62)186-54-182-34-30-154-46-66(146-150-154)42-130-118(178)194-102(86(166)50-158)106-98(134-58(2)162)82(142-114(123)124)38-90(190-106)110(171)172)77-25-27-79(139-77)96(64-11-19-72(20-12-64)188-56-184-36-32-156-48-68(148-152-156)44-132-120(180)196-104(88(168)52-160)108-100(136-60(4)164)84(144-116(127)128)40-92(192-108)112(175)176)80-28-26-78(140-80)95(76-24-22-74(93)138-76)63-9-17-71(18-10-63)187-55-183-35-31-155-47-67(147-151-155)43-131-119(179)195-103(87(167)51-159)107-99(135-59(3)163)83(143-115(125)126)39-91(191-107)111(173)174/h5-28,37-40,45-48,81-88,97-108,137,140,157-160,165-168H,29-36,41-44,49-56H2,1-4H3,(H,129,177)(H,130,178)(H,131,179)(H,132,180)(H,133,161)(H,134,162)(H,135,163)(H,136,164)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H4,121,122,141)(H4,123,124,142)(H4,125,126,143)(H4,127,128,144)/b93-73-,93-74-,94-75-,94-77-,95-76-,95-78-,96-79-,96-80-/t81-,82-,83-,84-,85+,86+,87+,88+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+/m0/s1
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UniChem

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PubMed
n/an/a 11n/an/an/an/an/a25



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/WSN/1933 H1N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent ass...


J Med Chem 52: 4903-10 (2009)


Article DOI: 10.1021/jm900515g
BindingDB Entry DOI: 10.7270/Q21N8227
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%