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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuraminidase' and Ligand = 'BDBM50295348'   
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 (strain A/Memphis/1/1971 H3N2))
BDBM50295348
PNG
((R,R,2S,2'S,4S,4'S,5R,5'R,6R,6'R)-2,2'-(10,10,18,1...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(SCCCCCSCCC[Si](CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCC[Si](CCC[Si](CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCC[Si](CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCC[Si](CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C240H432N12O96S24Si5/c1-145(265)241-181-157(277)121-229(217(313)314,337-205(181)193(301)169(289)133-253)361-89-37-13-25-65-349-77-49-101-373(102-50-78-350-66-26-14-38-90-362-230(218(315)316)122-158(278)182(242-146(2)266)206(338-230)194(302)170(290)134-254,103-51-79-351-67-27-15-39-91-363-231(219(317)318)123-159(279)183(243-147(3)267)207(339-231)195(303)171(291)135-255)113-61-117-377(118-62-114-374(104-52-80-352-68-28-16-40-92-364-232(220(319)320)124-160(280)184(244-148(4)268)208(340-232)196(304)172(292)136-256,105-53-81-353-69-29-17-41-93-365-233(221(321)322)125-161(281)185(245-149(5)269)209(341-233)197(305)173(293)137-257)106-54-82-354-70-30-18-42-94-366-234(222(323)324)126-162(282)186(246-150(6)270)210(342-234)198(306)174(294)138-258,119-63-115-375(107-55-83-355-71-31-19-43-95-367-235(223(325)326)127-163(283)187(247-151(7)271)211(343-235)199(307)175(295)139-259,108-56-84-356-72-32-20-44-96-368-236(224(327)328)128-164(284)188(248-152(8)272)212(344-236)200(308)176(296)140-260)109-57-85-357-73-33-21-45-97-369-237(225(329)330)129-165(285)189(249-153(9)273)213(345-237)201(309)177(297)141-261)120-64-116-376(110-58-86-358-74-34-22-46-98-370-238(226(331)332)130-166(286)190(250-154(10)274)214(346-238)202(310)178(298)142-262,111-59-87-359-75-35-23-47-99-371-239(227(333)334)131-167(287)191(251-155(11)275)215(347-239)203(311)179(299)143-263)112-60-88-360-76-36-24-48-100-372-240(228(335)336)132-168(288)192(252-156(12)276)216(348-240)204(312)180(300)144-264/h157-216,253-264,277-312H,13-144H2,1-12H3,(H,241,265)(H,242,266)(H,243,267)(H,244,268)(H,245,269)(H,246,270)(H,247,271)(H,248,272)(H,249,273)(H,250,274)(H,251,275)(H,252,276)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)/t157-,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+,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+,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-,240-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.00E+6n/an/an/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of human influenza A/Memphis/1/71(H3N2) sialidase by fluorescence spectrophotometry


Bioorg Med Chem 17: 5451-64 (2009)


Article DOI: 10.1016/j.bmc.2009.06.036
BindingDB Entry DOI: 10.7270/Q26973MJ
More data for this
Ligand-Target Pair