Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuraminidase' and Ligand = 'BDBM50293816'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Neuraminidase (Influenza A virus)	BDBM50293816 (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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	25
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