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BDBM50295350 Ball(1)12-ether-S-Neu5Ac12::CHEMBL559353

SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(SCCCCCSCCCOCCC[Si](CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCOCCCSCCCCCS[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](CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCOCCCSCCCCCS[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](CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCOCCCSCCCCCS[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](CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCOCCSCCCCCS[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

InChI Key: InChIKey=FISPWUAQFKXRPQ-YVUOEFSOSA-N

Data: 1 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50295350   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50295350
PNG
(Ball(1)12-ether-S-Neu5Ac12 | CHEMBL559353)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(SCCCCCSCCCOCCC[Si](CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCOCCCSCCCCCS[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](CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCOCCCSCCCCCS[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](CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCOCCCSCCCCCS[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](CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)(CCCOCCCSCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)CCCOCCSCCCCCS[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/C275H502N12O108S24Si5/c1-180(300)276-216-192(312)156-264(252(348)349,384-240(216)228(336)204(324)168-288)408-123-37-13-25-100-396-112-49-76-372-87-60-136-420(137-61-88-373-77-50-113-397-101-26-14-38-124-409-265(253(350)351)157-193(313)217(277-181(2)301)241(385-265)229(337)205(325)169-289,138-62-89-374-78-51-114-398-102-27-15-39-125-410-266(254(352)353)158-194(314)218(278-182(3)302)242(386-266)230(338)206(326)170-290)148-72-152-424(155-75-151-423(147-71-98-383-99-135-407-111-36-24-48-134-419-275(263(370)371)167-203(323)227(287-191(12)311)251(395-275)239(347)215(335)179-299,145-69-96-381-85-58-121-405-109-34-22-46-132-417-273(261(366)367)165-201(321)225(285-189(10)309)249(393-273)237(345)213(333)177-297)146-70-97-382-86-59-122-406-110-35-23-47-133-418-274(262(368)369)166-202(322)226(286-190(11)310)250(394-274)238(346)214(334)178-298,153-73-149-421(139-63-90-375-79-52-115-399-103-28-16-40-126-411-267(255(354)355)159-195(315)219(279-183(4)303)243(387-267)231(339)207(327)171-291,140-64-91-376-80-53-116-400-104-29-17-41-127-412-268(256(356)357)160-196(316)220(280-184(5)304)244(388-268)232(340)208(328)172-292)141-65-92-377-81-54-117-401-105-30-18-42-128-413-269(257(358)359)161-197(317)221(281-185(6)305)245(389-269)233(341)209(329)173-293)154-74-150-422(142-66-93-378-82-55-118-402-106-31-19-43-129-414-270(258(360)361)162-198(318)222(282-186(7)306)246(390-270)234(342)210(330)174-294,143-67-94-379-83-56-119-403-107-32-20-44-130-415-271(259(362)363)163-199(319)223(283-187(8)307)247(391-271)235(343)211(331)175-295)144-68-95-380-84-57-120-404-108-33-21-45-131-416-272(260(364)365)164-200(320)224(284-188(9)308)248(392-272)236(344)212(332)176-296/h192-251,288-299,312-347H,13-179H2,1-12H3,(H,276,300)(H,277,301)(H,278,302)(H,279,303)(H,280,304)(H,281,305)(H,282,306)(H,283,307)(H,284,308)(H,285,309)(H,286,310)(H,287,311)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,366,367)(H,368,369)(H,370,371)/t192-,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+,232+,233+,234+,235+,236+,237+,238+,239+,240+,241+,242+,243+,244+,245+,246+,247+,248+,249+,250+,251+,264-,265-,266-,267-,268-,269-,270-,271-,272-,273-,274-,275-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.50E+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