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Compile Data Set for Download or QSAR

Found 291 hits with Last Name = 'moriya' and Initial = 's'   
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
Coagulation factor X


(Oryctolagus cuniculus)
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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1.74n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rabbit factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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2.85n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Rattus norvegicus (rat))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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8.77n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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41n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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2.54E+3n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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2.10E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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2.30E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human plasmin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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6.82E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human plasmin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant factor 7a/soluble tissue factor by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Sialidase 2


(Homo sapiens (Human))
BDBM50295841
PNG
(4-Acetamido-5-(biphenyl-4-ylcarboxamido)-2-fluorob...)
Show SMILES CC(=O)Nc1cc(F)c(cc1NC(=O)c1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H17FN2O4/c1-13(26)24-20-12-18(23)17(22(28)29)11-19(20)25-21(27)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,26)(H,25,27)(H,28,29)
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3.07E+5n/an/an/an/an/an/an/an/a



Gifu University

Curated by ChEMBL


Assay Description
Inhibition of human NEU2 transiently transfected in HEK293 cells by Line-Weaver Burk plotting


Bioorg Med Chem 17: 4595-603 (2009)


Article DOI: 10.1016/j.bmc.2009.04.065
BindingDB Entry DOI: 10.7270/Q2TX3FD8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 0.350n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35767
PNG
(cis-1,2-diaminocyclohexane derivative, 5h)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc(O)c3cc(Cl)ccc3n2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C27H31ClN6O4S/c1-33(2)27(38)14-4-6-18(30-24(36)21-12-22(35)16-11-15(28)5-7-17(16)29-21)20(10-14)31-25(37)26-32-19-8-9-34(3)13-23(19)39-26/h5,7,11-12,14,18,20H,4,6,8-10,13H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)/t14-,18-,20+/m0/s1
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n/an/a 0.430n/an/an/an/a7.423



Daiichi Sankyo Co, Ltd



Assay Description
The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...


Bioorg Med Chem 17: 8221-33 (2009)


Article DOI: 10.1016/j.bmc.2009.10.024
BindingDB Entry DOI: 10.7270/Q2CC0Z1V
More data for this
Ligand-Target Pair
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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n/an/a 0.470n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/67/2005(H1N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 0.530n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/394/2005(H5N3)) neuraminidase N3 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins foll...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
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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n/an/a 0.580n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/20/2007(H8N4)) neuraminidase N4 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 0.810n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/700/2007(H7N7)) neuraminidase N7 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins foll...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 1n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Shiga/8/2004(H4N6)) neuraminidase N6 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 1.20n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/Tsukuba/441/05(H11N9) neuraminidase N9 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followe...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
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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n/an/a 1.20n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Yamaguchi/20/06(H1N1) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by ...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35769
PNG
(cis-1,2-diaminocyclohexane derivative, 5j)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2nc3ccc(Cl)cc3c(=O)[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H30ClN7O4S/c1-33(2)26(38)13-4-6-17(29-23(36)21-28-16-7-5-14(27)11-15(16)22(35)32-21)19(10-13)30-24(37)25-31-18-8-9-34(3)12-20(18)39-25/h5,7,11,13,17,19H,4,6,8-10,12H2,1-3H3,(H,29,36)(H,30,37)(H,28,32,35)/t13-,17-,19+/m0/s1
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n/an/a 1.40n/an/an/an/a7.423



Daiichi Sankyo Co, Ltd



Assay Description
The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...


Bioorg Med Chem 17: 8221-33 (2009)


Article DOI: 10.1016/j.bmc.2009.10.024
BindingDB Entry DOI: 10.7270/Q2CC0Z1V
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
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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n/an/a 1.56n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Influenza A virus A/PR/8/34(H1N1) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)


Article DOI: 10.1128/AAC.00344-08
BindingDB Entry DOI: 10.7270/Q2BR8T42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 1.60n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase N1 V149I mutant activity using 4MU-Neu5Ac as substrate preincubated for 15...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human influenza A virus A/Aichi/2/1968(H3N2) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)


Article DOI: 10.1128/AAC.00344-08
BindingDB Entry DOI: 10.7270/Q2BR8T42
More data for this
Ligand-Target Pair
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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n/an/a 1.70n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/mallard/Hokkaido/24/2009(H5N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins f...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
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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n/an/a 1.80n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Narita/1/2009(H1N1)) neuraminidase N1 V149I mutant activity using 4MU-Neu5Ac as substrate preincubated for 15 mins...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 1.80n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Aichi/102/2008(H3N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50255631
PNG
(CHEMBL516922 | N-[(1R,2R,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18+,20+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 2n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/20/2007(H8N4)) neuraminidase N4 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
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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n/an/a 2.20n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/Chiba/13/06(H12N5) neuraminidase N5 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed b...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50255577
PNG
(CHEMBL473243 | N-{(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES COCCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C28H35ClN6O4S/c1-34-9-8-21-24(15-34)40-27(33-21)26(37)32-22-13-16(28(38)35(2)10-11-39-3)4-6-20(22)31-25(36)23-14-17-12-18(29)5-7-19(17)30-23/h5,7,12,14,16,20,22,30H,4,6,8-11,13,15H2,1-3H3,(H,31,36)(H,32,37)/t16-,20-,22+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50255205
PNG
(CHEMBL508906 | N-[(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CCCN(CCC)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C30H39ClN6O3S/c1-4-11-37(12-5-2)30(40)18-6-8-22(33-27(38)25-16-19-14-20(31)7-9-21(19)32-25)24(15-18)34-28(39)29-35-23-10-13-36(3)17-26(23)41-29/h7,9,14,16,18,22,24,32H,4-6,8,10-13,15,17H2,1-3H3,(H,33,38)(H,34,39)/t18-,22-,24+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 2.30n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/394/2005(H5N3)) neuraminidase N3 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins foll...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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n/an/a 2.30n/an/an/an/a7.423



Daiichi Sankyo Co, Ltd



Assay Description
The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...


Bioorg Med Chem 17: 8221-33 (2009)


Article DOI: 10.1016/j.bmc.2009.10.024
BindingDB Entry DOI: 10.7270/Q2CC0Z1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 2.40n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182248
PNG
(CHEMBL3818654)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CNC(=O)C1CC1 |r,c:9|
Show InChI InChI=1/C16H25N5O7.C2HF3O2/c1-6(22)20-11-8(21-16(17)18)4-10(15(26)27)28-13(11)12(24)9(23)5-19-14(25)7-2-3-7;3-2(4,5)1(6)7/h4,7-9,11-13,23-24H,2-3,5H2,1H3,(H,19,25)(H,20,22)(H,26,27)(H4,17,18,21);(H,6,7)/t8-,9+,11+,12+,13+;/s2
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n/an/a 2.40n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/28/2005(H6N2)) neuraminidase N2 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 2.5n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/duck/Chiba/13/06(H12N5) neuraminidase N5 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed b...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
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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n/an/a 2.5n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Kitakyushu/10/06(H1N1) neuraminidase N1 H274Y mutant activity using 4MU-Neu5Ac as substrate preincubated for 15 min...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50255207
PNG
(CHEMBL474459 | N-{(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CN(CCO)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C27H33ClN6O4S/c1-33-8-7-20-23(14-33)39-26(32-20)25(37)31-21-12-15(27(38)34(2)9-10-35)3-5-19(21)30-24(36)22-13-16-11-17(28)4-6-18(16)29-22/h4,6,11,13,15,19,21,29,35H,3,5,7-10,12,14H2,1-2H3,(H,30,36)(H,31,37)/t15-,19-,21+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50255159
PNG
(CHEMBL515569 | N-{(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C27H33ClN6O3S/c1-4-34(3)27(37)15-5-7-19(30-24(35)22-13-16-11-17(28)6-8-18(16)29-22)21(12-15)31-25(36)26-32-20-9-10-33(2)14-23(20)38-26/h6,8,11,13,15,19,21,29H,4-5,7,9-10,12,14H2,1-3H3,(H,30,35)(H,31,36)/t15-,19-,21+/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
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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n/an/a 2.66n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human influenza A virus A/Aichi/2/1968(H3N2) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)


Article DOI: 10.1128/AAC.00344-08
BindingDB Entry DOI: 10.7270/Q2BR8T42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 2.80n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Yamaguchi/20/06(H1N1) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by ...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50255204
PNG
(CHEMBL515895 | N-[(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CCN(CC)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C28H35ClN6O3S/c1-4-35(5-2)28(38)16-6-8-20(31-25(36)23-14-17-12-18(29)7-9-19(17)30-23)22(13-16)32-26(37)27-33-21-10-11-34(3)15-24(21)39-27/h7,9,12,14,16,20,22,30H,4-6,8,10-11,13,15H2,1-3H3,(H,31,36)(H,32,37)/t16-,20-,22+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35762
PNG
(cis-1,2-diaminocyclohexane derivative, 5c)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)22-11-15-4-6-18(28)10-17(15)13-29-22)21(12-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10-11,13,16,19,21H,5,7-9,12,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,21+/m0/s1
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n/an/a 3n/an/an/an/a7.423



Daiichi Sankyo Co, Ltd



Assay Description
The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...


Bioorg Med Chem 17: 8221-33 (2009)


Article DOI: 10.1016/j.bmc.2009.10.024
BindingDB Entry DOI: 10.7270/Q2CC0Z1V
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50182249
PNG
(CHEMBL3818159)
Show SMILES OP(O)(O)=O.CCC(CC)OC[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:13|
Show InChI InChI=1/C15H26N2O4.H3O4P/c1-4-12(5-2)21-8-11-6-10(15(19)20)7-13(16)14(11)17-9(3)18;1-5(2,3)4/h7,11-14H,4-6,8,16H2,1-3H3,(H,17,18)(H,19,20);(H3,1,2,3,4)/t11-,13-,14-;/s2
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n/an/a 3.10n/an/an/an/an/an/a



Thammasat University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Tsukuba/67/2005(H1N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins follo...


J Med Chem 59: 4563-77 (2016)


BindingDB Entry DOI: 10.7270/Q2QN68QP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35765
PNG
(cis-1,2-diaminocyclohexane derivative, 5f)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3nn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C26H30ClN7O3S/c1-33(2)26(37)15-5-7-17(28-23(35)21-10-14-4-6-16(27)12-19(14)31-32-21)20(11-15)29-24(36)25-30-18-8-9-34(3)13-22(18)38-25/h4,6,10,12,15,17,20H,5,7-9,11,13H2,1-3H3,(H,28,35)(H,29,36)/t15-,17-,20+/m0/s1
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n/an/a 3.30n/an/an/an/a7.423



Daiichi Sankyo Co, Ltd



Assay Description
The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...


Bioorg Med Chem 17: 8221-33 (2009)


Article DOI: 10.1016/j.bmc.2009.10.024
BindingDB Entry DOI: 10.7270/Q2CC0Z1V
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50255576
PNG
(CHEMBL516195 | N-[(1R,2S,5S)-2-{[(5-Chloroindol-2-...)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r|
Show InChI InChI=1S/C27H33ClN6O3S/c1-14(2)29-24(35)15-4-6-19(31-25(36)22-12-16-10-17(28)5-7-18(16)30-22)21(11-15)32-26(37)27-33-20-8-9-34(3)13-23(20)38-27/h5,7,10,12,14-15,19,21,30H,4,6,8-9,11,13H2,1-3H3,(H,29,35)(H,31,36)(H,32,37)/t15-,19-,21+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35773
PNG
(cis-1,2-diaminocyclohexane derivative, 48)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CN(C)Cc2s1 |r|
Show InChI InChI=1S/C25H29ClN6O3S/c1-31(2)25(35)13-4-6-17(28-22(33)19-10-14-8-15(26)5-7-16(14)27-19)18(9-13)29-23(34)24-30-20-11-32(3)12-21(20)36-24/h5,7-8,10,13,17-18,27H,4,6,9,11-12H2,1-3H3,(H,28,33)(H,29,34)/t13-,17-,18+/m0/s1
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n/an/a 3.40n/an/an/an/a7.423



Daiichi Sankyo Co, Ltd



Assay Description
The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...


Bioorg Med Chem 17: 8221-33 (2009)


Article DOI: 10.1016/j.bmc.2009.10.024
BindingDB Entry DOI: 10.7270/Q2CC0Z1V
More data for this
Ligand-Target Pair
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