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Compile Data Set for Download or QSAR

Found 446 hits with Last Name = 'kondo' and Initial = 't'   
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
Tryptase


(Homo sapiens (Human))
BDBM50083552
PNG
(1,9-di{4-[5-amino(imino)methylbenzo[b]furan-2-ylca...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CCCCCCCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C37H44N8O6/c38-34(39)24-8-10-28-26(20-24)22-30(50-28)36(48)44-16-12-42(13-17-44)32(46)6-4-2-1-3-5-7-33(47)43-14-18-45(19-15-43)37(49)31-23-27-21-25(35(40)41)9-11-29(27)51-31/h8-11,20-23H,1-7,12-19H2,(H3,38,39)(H3,40,41)
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0.0190n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50083561
PNG
(1-{4-[5-amino(imino)methylbenzo[b]thiophen-2-ylcar...)
Show SMILES NC(=N)c1ccc2sc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3cc(ccc3s2)C(N)=N)cc1
Show InChI InChI=1S/C38H38N8O6S2/c39-35(40)23-1-7-29-25(17-23)19-31(53-29)37(49)45-13-9-43(10-14-45)33(47)21-51-27-3-5-28(6-4-27)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)2-8-30(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)
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0.0280n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50083556
PNG
(1-{4-[5-amino(imino)methylbenzo[b]furan-2-ylcarbon...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CO[C@H]1CCC[C@H](CCC1)OCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C40H48N8O8/c41-37(42)25-7-9-31-27(19-25)21-33(55-31)39(51)47-15-11-45(12-16-47)35(49)23-53-29-3-1-4-30(6-2-5-29)54-24-36(50)46-13-17-48(18-14-46)40(52)34-22-28-20-26(38(43)44)8-10-32(28)56-34/h7-10,19-22,29-30H,1-6,11-18,23-24H2,(H3,41,42)(H3,43,44)/t29-,30+
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0.0290n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50083541
PNG
(1-{4-[5-amino(imino)methyl-4,5,6,7-tetrahydrothien...)
Show SMILES NC(=N)N1CCc2sc(cc2C1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3CN(CCc3s2)C(N)=N)cc1
Show InChI InChI=1S/C36H44N10O6S2/c37-35(38)45-7-5-27-23(19-45)17-29(53-27)33(49)43-13-9-41(10-14-43)31(47)21-51-25-1-2-26(4-3-25)52-22-32(48)42-11-15-44(16-12-42)34(50)30-18-24-20-46(36(39)40)8-6-28(24)54-30/h1-4,17-18H,5-16,19-22H2,(H3,37,38)(H3,39,40)
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0.0460n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50083548
PNG
(1-{4-[5-amino(imino)methylbenzo[b]furan-2-ylcarbon...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3cc(ccc3o2)C(N)=N)cc1
Show InChI InChI=1S/C38H38N8O8/c39-35(40)23-1-7-29-25(17-23)19-31(53-29)37(49)45-13-9-43(10-14-45)33(47)21-51-27-3-5-28(6-4-27)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)2-8-30(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)
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0.0570n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217306
PNG
(CHEMBL112049)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CCCCCCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
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0.120n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087713
PNG
((1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,...)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C |(-4.03,1.25,;-2.68,.48,;-1.35,1.27,;-1.37,2.81,;-2.86,3.21,;-.02,.5,;-.02,-1.04,;-1.34,-1.81,;-1.34,-3.35,;-2.66,-4.12,;,-4.12,;1.33,-3.35,;2.8,-3.8,;3.7,-2.55,;5.24,-2.53,;2.77,-1.32,;1.33,-1.81,;3.3,-5.26,;2.28,-6.39,;2.77,-7.87,;4.28,-8.16,;4.78,-9.63,;3.76,-10.79,;5.3,-7,;4.79,-5.55,;5.82,-4.4,)|
Show InChI InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3
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1n/an/an/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting


Bioorg Med Chem 19: 5432-45 (2011)


Article DOI: 10.1016/j.bmc.2011.07.055
BindingDB Entry DOI: 10.7270/Q2Z038JX
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50083549
PNG
(1-{4-[5-amino(imino)methylbenzo[b]furan-2-ylcarbon...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccccc1OCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C38H38N8O8/c39-35(40)23-5-7-27-25(17-23)19-31(53-27)37(49)45-13-9-43(10-14-45)33(47)21-51-29-3-1-2-4-30(29)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)6-8-28(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)
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1.10n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217313
PNG
(CHEMBL110856)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCCCC2)cc1
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60n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217310
PNG
(CHEMBL109688)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCNCC2)cc1
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67n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217308
PNG
(CHEMBL424436)
Show SMILES CCOC(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3cc(ccc3o2)C(N)=N)cc1
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210n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217305
PNG
(CHEMBL323935)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
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460n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217315
PNG
(CHEMBL30862)
Show SMILES O=C(COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3CNCCc3s2)cc1)N1CCN(CC1)C(=O)c1cc2CNCCc2s1
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970n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217312
PNG
(CHEMBL324918)
Show SMILES N=C(NCc1ccccc1)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3cc(ccc3o2)C(=N)NCc2ccccc2)cc1
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1.10E+3n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50083563
PNG
(1-{4-[5-amino(imino)methylaminobenzo[b]furan-2-ylc...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc2oc(cc2c1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6]-[#8]-c1ccc(-[#8]-[#6]-[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6](=O)-c2cc3cc(ccc3o2)\[#7]=[#6](/[#7])-[#7])cc1
Show InChI InChI=1S/C38H40N10O8/c39-37(40)43-25-1-7-29-23(17-25)19-31(55-29)35(51)47-13-9-45(10-14-47)33(49)21-53-27-3-5-28(6-4-27)54-22-34(50)46-11-15-48(16-12-46)36(52)32-20-24-18-26(44-38(41)42)2-8-30(24)56-32/h1-8,17-20H,9-16,21-22H2,(H4,39,40,43)(H4,41,42,44)
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1.10E+3n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217317
PNG
(CHEMBL109903)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccccc1
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3.00E+3n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083562
PNG
(2-(4-{2-[4-(5-Carbamimidoyl-benzofuran-2-carbonyl)...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)Nc2ccc(cc2)-c2c[nH]cn2)cc1
Show InChI InChI=1S/C33H31N7O6/c34-32(35)22-3-10-28-23(15-22)16-29(46-28)33(43)40-13-11-39(12-14-40)31(42)19-45-26-8-6-25(7-9-26)44-18-30(41)38-24-4-1-21(2-5-24)27-17-36-20-37-27/h1-10,15-17,20H,11-14,18-19H2,(H3,34,35)(H,36,37)(H,38,41)
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5.30E+3n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217309
PNG
(CHEMBL111451)
Show SMILES CN(C)C(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3cc(ccc3o2)C(=N)N(C)C)cc1
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6.60E+3n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217307
PNG
(CHEMBL112900)
Show SMILES O=C(COc1ccc(OCC(=O)N2CCN(CC2)C(=O)CC(=O)N2CCNCC2)cc1)N1CCN(CC1)C(=O)CC(=O)N1CCNCC1
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1.30E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217314
PNG
(CHEMBL112894)
Show SMILES NC(=N)NCCCCCCC(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)CCCCCCNC(N)=N)cc1
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1.30E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083556
PNG
(1-{4-[5-amino(imino)methylbenzo[b]furan-2-ylcarbon...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CO[C@H]1CCC[C@H](CCC1)OCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C40H48N8O8/c41-37(42)25-7-9-31-27(19-25)21-33(55-31)39(51)47-15-11-45(12-16-47)35(49)23-53-29-3-1-4-30(6-2-5-29)54-24-36(50)46-13-17-48(18-14-46)40(52)34-22-28-20-26(38(43)44)8-10-32(28)56-34/h7-10,19-22,29-30H,1-6,11-18,23-24H2,(H3,41,42)(H3,43,44)/t29-,30+
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1.50E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083561
PNG
(1-{4-[5-amino(imino)methylbenzo[b]thiophen-2-ylcar...)
Show SMILES NC(=N)c1ccc2sc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3cc(ccc3s2)C(N)=N)cc1
Show InChI InChI=1S/C38H38N8O6S2/c39-35(40)23-1-7-29-25(17-23)19-31(53-29)37(49)45-13-9-43(10-14-45)33(47)21-51-27-3-5-28(6-4-27)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)2-8-30(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)
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2.20E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217316
PNG
(CHEMBL113084)
Show SMILES NC(=N)NCCCCCC(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)CCCCCNC(N)=N)cc1
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2.30E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083547
PNG
(1,5-di(4-(5-amino(imino)methylbenzo[b]furan-2-ylca...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CCCCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C34H38N8O6/c35-31(36)21-5-7-25-23(17-21)19-27(47-25)33(45)41-13-9-39(10-14-41)29(43)3-1-2-4-30(44)40-11-15-42(16-12-40)34(46)28-20-24-18-22(32(37)38)6-8-26(24)48-28/h5-8,17-20H,1-4,9-16H2,(H3,35,36)(H3,37,38)
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2.30E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083563
PNG
(1-{4-[5-amino(imino)methylaminobenzo[b]furan-2-ylc...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc2oc(cc2c1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#6]-[#8]-c1ccc(-[#8]-[#6]-[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6](=O)-c2cc3cc(ccc3o2)\[#7]=[#6](/[#7])-[#7])cc1
Show InChI InChI=1S/C38H40N10O8/c39-37(40)43-25-1-7-29-23(17-25)19-31(55-29)35(51)47-13-9-45(10-14-47)33(49)21-53-27-3-5-28(6-4-27)54-22-34(50)46-11-15-48(16-12-46)36(52)32-20-24-18-26(44-38(41)42)2-8-30(24)56-32/h1-8,17-20H,9-16,21-22H2,(H4,39,40,43)(H4,41,42,44)
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2.40E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083557
PNG
(CHEMBL113531 | N-Benzyl-2-(4-{2-[4-(5-carbamimidoy...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C31H31N5O6/c32-30(33)22-6-11-26-23(16-22)17-27(42-26)31(39)36-14-12-35(13-15-36)29(38)20-41-25-9-7-24(8-10-25)40-19-28(37)34-18-21-4-2-1-3-5-21/h1-11,16-17H,12-15,18-20H2,(H3,32,33)(H,34,37)
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2.80E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083541
PNG
(1-{4-[5-amino(imino)methyl-4,5,6,7-tetrahydrothien...)
Show SMILES NC(=N)N1CCc2sc(cc2C1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3CN(CCc3s2)C(N)=N)cc1
Show InChI InChI=1S/C36H44N10O6S2/c37-35(38)45-7-5-27-23(19-45)17-29(53-27)33(49)43-13-9-41(10-14-43)31(47)21-51-25-1-2-26(4-3-25)52-22-32(48)42-11-15-44(16-12-42)34(50)30-18-24-20-46(36(39)40)8-6-28(24)54-30/h1-4,17-18H,5-16,19-22H2,(H3,37,38)(H3,39,40)
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2.90E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083542
PNG
(1,5-di{4-[5-amino(imino)methylbenzo[b]furan-2-ylca...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CCCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C33H36N8O6/c34-30(35)20-4-6-24-22(16-20)18-26(46-24)32(44)40-12-8-38(9-13-40)28(42)2-1-3-29(43)39-10-14-41(15-11-39)33(45)27-19-23-17-21(31(36)37)5-7-25(23)47-27/h4-7,16-19H,1-3,8-15H2,(H3,34,35)(H3,36,37)
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3.20E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083548
PNG
(1-{4-[5-amino(imino)methylbenzo[b]furan-2-ylcarbon...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cc3cc(ccc3o2)C(N)=N)cc1
Show InChI InChI=1S/C38H38N8O8/c39-35(40)23-1-7-29-25(17-23)19-31(53-29)37(49)45-13-9-43(10-14-45)33(47)21-51-27-3-5-28(6-4-27)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)2-8-30(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)
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3.20E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083543
PNG
(1,4-di{4-[5-amino(imino)methylbenzo[b]furan-2-ylca...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C32H34N8O6/c33-29(34)19-1-3-23-21(15-19)17-25(45-23)31(43)39-11-7-37(8-12-39)27(41)5-6-28(42)38-9-13-40(14-10-38)32(44)26-18-22-16-20(30(35)36)2-4-24(22)46-26/h1-4,15-18H,5-14H2,(H3,33,34)(H3,35,36)
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5.10E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50217311
PNG
(CHEMBL109660)
Show SMILES NC(=N)NCCCCC(=O)N1CCN(CC1)C(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)CCCCNC(N)=N)cc1
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8.00E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083553
PNG
(1,3-di{4-[5-amino(imino)methylbenzo[b]furan-2-ylca...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C31H32N8O6/c32-28(33)18-1-3-22-20(13-18)15-24(44-22)30(42)38-9-5-36(6-10-38)26(40)17-27(41)37-7-11-39(12-8-37)31(43)25-16-21-14-19(29(34)35)2-4-23(21)45-25/h1-4,13-16H,5-12,17H2,(H3,32,33)(H3,34,35)
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8.20E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083545
PNG
(1,7-di{4-[5-amino(imino)methylbenzo[b]furan-2-ylca...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CCCCCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C35H40N8O6/c36-32(37)22-6-8-26-24(18-22)20-28(48-26)34(46)42-14-10-40(11-15-42)30(44)4-2-1-3-5-31(45)41-12-16-43(17-13-41)35(47)29-21-25-19-23(33(38)39)7-9-27(25)49-29/h6-9,18-21H,1-5,10-17H2,(H3,36,37)(H3,38,39)
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8.50E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083549
PNG
(1-{4-[5-amino(imino)methylbenzo[b]furan-2-ylcarbon...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)COc1ccccc1OCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C38H38N8O8/c39-35(40)23-5-7-27-25(17-23)19-31(53-27)37(49)45-13-9-43(10-14-45)33(47)21-51-29-3-1-2-4-30(29)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)6-8-28(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)
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8.80E+4n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50083552
PNG
(1,9-di{4-[5-amino(imino)methylbenzo[b]furan-2-ylca...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)N1CCN(CC1)C(=O)CCCCCCCC(=O)N1CCN(CC1)C(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C37H44N8O6/c38-34(39)24-8-10-28-26(20-24)22-30(50-28)36(48)44-16-12-42(13-17-44)32(46)6-4-2-1-3-5-7-33(47)43-14-18-45(19-15-43)37(49)31-23-27-21-25(35(40)41)9-11-29(27)51-31/h8-11,20-23H,1-7,12-19H2,(H3,38,39)(H3,40,41)
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2.30E+5n/an/an/an/an/an/an/an/a



Yoshitomi Pharmaceutical Industries, LTD.

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 3285-90 (2000)


BindingDB Entry DOI: 10.7270/Q2TX3DK3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335416
PNG
(5-(2-{(3S)-7-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]...)
Show SMILES OC(=O)c1ccc(s1)-c1[nH]c(nc1F)[C@@H]1CCc2cc(cc(=O)n12)-c1cc(Cl)ccc1-n1cnnn1 |r|
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n/an/a 1.10n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9732085 (2017)


BindingDB Entry DOI: 10.7270/Q25X2C2P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335414
PNG
(4-(2-{(3S)-8-chloro-7-[5-chloro-2-(1H-tetrazol-1-y...)
Show SMILES OC(=O)c1cc(cs1)-c1cnc([nH]1)[C@@H]1CCc2c(Cl)c(cc(=O)n12)-c1cc(Cl)ccc1-n1cnnn1 |r|
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9732085 (2017)


BindingDB Entry DOI: 10.7270/Q25X2C2P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM238267
PNG
(US9394250, 99)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)C1CCC(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r,wU:19.36,17.18,(10.48,2.25,;9.14,3.02,;7.81,2.25,;7.81,.71,;6.48,3.02,;5.14,2.25,;5.14,.71,;3.81,-.06,;2.47,.71,;2.47,2.25,;3.81,3.02,;1.14,-.06,;-.32,.41,;-1.23,-.83,;-.32,-2.08,;1.14,-1.6,;2.47,-2.37,;-2.56,-.53,;-3.04,.93,;-4.58,.93,;-5.05,-.53,;-3.81,-1.44,;-3.81,-2.98,;-2.47,-3.75,;-5.14,-3.75,;-6.48,-2.98,;-7.81,-3.75,;-7.81,-5.29,;-6.48,-6.06,;-5.14,-5.29,;-9.14,-6.06,;-9.14,-7.6,;-10.48,-5.29,;-5.35,2.26,;-4.58,3.6,;-5.35,4.93,;-6.89,4.93,;-7.66,3.6,;-6.89,2.26,;-7.66,6.27,;-8.43,7.6,;-6.32,7.04,;-8.99,5.5,)|
Show InChI InChI=1/C28H39ClN8O5S/c1-42-28(39)32-20-9-7-17(8-10-20)23-24(29)34-26(33-23)22-15-21(35-11-13-36(14-12-35)43(2,40)41)16-37(22)27(38)19-5-3-18(4-6-19)25(30)31/h7-10,18-19,21-22H,3-6,11-16H2,1-2H3,(H3,30,31)(H,32,39)(H,33,34)/t18?,19?,21-,22-/s2
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ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor XIa (Haematologic Technologies Inc.) activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM294112
PNG
(US9585881, Example 99 | methyl [4-(2-{(2S,4S)-1-[(...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
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n/an/a 1.20n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9585881 (2017)


BindingDB Entry DOI: 10.7270/Q2D50Q0R
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335412
PNG
(4-(2-{(3S)-7-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]...)
Show SMILES OC(=O)c1cc(cs1)-c1cnc([nH]1)[C@@H]1CCc2cc(cc(=O)n12)-c1cc(Cl)ccc1-n1cnnn1 |r|
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9732085 (2017)


BindingDB Entry DOI: 10.7270/Q25X2C2P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335399
PNG
((3S)-3-[5-(6-amino-3-pyridinyl)-4-chloro-1H-imidaz...)
Show SMILES Nc1ccc(cn1)-c1[nH]c(nc1Cl)[C@@H]1CCc2cc(cc(=O)n12)-c1cc(Cl)ccc1-n1cnnn1 |r|
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9732085 (2017)


BindingDB Entry DOI: 10.7270/Q25X2C2P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335418
PNG
(4-(2-{(3S)-7-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]...)
Show SMILES OC(=O)c1scc(c1F)-c1cnc([nH]1)[C@@H]1CCc2cc(cc(=O)n12)-c1cc(Cl)ccc1-n1cnnn1
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9732085 (2017)


BindingDB Entry DOI: 10.7270/Q25X2C2P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335413
PNG
(5-(2-{(3S)-8-chloro-7-[5-chloro-2-(1H-tetrazol-1-y...)
Show SMILES OC(=O)c1ccc(s1)-c1cnc([nH]1)[C@@H]1CCc2c(Cl)c(cc(=O)n12)-c1cc(Cl)ccc1-n1cnnn1 |r|
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9732085 (2017)


BindingDB Entry DOI: 10.7270/Q25X2C2P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335419
PNG
(4-(5-{7-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-5-ox...)
Show SMILES OC(=O)c1cc(cs1)-c1nc(F)c([nH]1)C1CCc2cc(cc(=O)n12)-c1cc(Cl)ccc1-n1cnnn1
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9732085 (2017)


BindingDB Entry DOI: 10.7270/Q25X2C2P
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50205216
PNG
((3S,5S)-5-{[(2S)-2-cyano-1-pyrrolidinyl]carbonyl}-...)
Show SMILES CN(C)C(=O)[C@@H]1CN[C@@H](C1)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C13H20N4O2/c1-16(2)12(18)9-6-11(15-8-9)13(19)17-5-3-4-10(17)7-14/h9-11,15H,3-6,8H2,1-2H3/t9-,10-,11-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem 15: 2631-50 (2007)


Article DOI: 10.1016/j.bmc.2007.01.041
BindingDB Entry DOI: 10.7270/Q2CV4HDR
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM335415
PNG
(4-(2-{(6S)-2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]...)
Show SMILES OC(=O)c1cc(cs1)-c1cnc([nH]1)[C@@H]1CCc2nc(cc(=O)n12)-c1cc(Cl)ccc1-n1cnnn1 |r|
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9732085 (2017)


BindingDB Entry DOI: 10.7270/Q25X2C2P
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM238259
PNG
(US9394250, 71 | US9585881, Example 71)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)C1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C28H39ClN8O5S/c1-42-28(39)32-21-5-3-18(4-6-21)23-24(29)34-25(33-23)22-15-20(17-9-13-36(14-10-17)43(2,40)41)16-37(22)26(38)19-7-11-35(12-8-19)27(30)31/h3-6,17,19-20,22H,7-16H2,1-2H3,(H3,30,31)(H,32,39)(H,33,34)/t20-,22-/s2
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ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor XIa (Haematologic Technologies Inc.) activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM238259
PNG
(US9394250, 71 | US9585881, Example 71)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)C1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C28H39ClN8O5S/c1-42-28(39)32-21-5-3-18(4-6-21)23-24(29)34-25(33-23)22-15-20(17-9-13-36(14-10-17)43(2,40)41)16-37(22)26(38)19-7-11-35(12-8-19)27(30)31/h3-6,17,19-20,22H,7-16H2,1-2H3,(H3,30,31)(H,32,39)(H,33,34)/t20-,22-/s2
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9585881 (2017)


BindingDB Entry DOI: 10.7270/Q2D50Q0R
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM238268
PNG
(US9394250, 98 | US9585881, Example 98)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C27H39N9O5S/c1-41-27(38)31-20-5-3-18(4-6-20)22-16-30-24(32-22)23-15-21(33-11-13-35(14-12-33)42(2,39)40)17-36(23)25(37)19-7-9-34(10-8-19)26(28)29/h3-6,16,19,21,23H,7-15,17H2,1-2H3,(H3,28,29)(H,30,32)(H,31,38)/t21-,23-/s2
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ONO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9585881 (2017)


BindingDB Entry DOI: 10.7270/Q2D50Q0R
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM238268
PNG
(US9394250, 98 | US9585881, Example 98)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)C(N)=N)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C27H39N9O5S/c1-41-27(38)31-20-5-3-18(4-6-20)22-16-30-24(32-22)23-15-21(33-11-13-35(14-12-33)42(2,39)40)17-36(23)25(37)19-7-9-34(10-8-19)26(28)29/h3-6,16,19,21,23H,7-15,17H2,1-2H3,(H3,28,29)(H,30,32)(H,31,38)/t21-,23-/s2
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ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor XIa (Haematologic Technologies Inc.) activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair
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