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Compile Data Set for Download or QSAR

Found 314 hits of ki data for polymerid = 50001612,8441   
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
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50034582
PNG
(CHEMBL2448441 | Peptide boronate)
Show SMILES Br.CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)C(CCC\C(S)=N\N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H50BN5O6S.BrH/c1-36(2)26-21-29(36)37(3)30(22-26)48-38(49-37)31(17-10-18-32(50)42-39)41-33(44)28-16-11-19-43(28)34(45)27(20-24-12-6-4-7-13-24)40-35(46)47-23-25-14-8-5-9-15-25;/h4-9,12-15,26-31H,10-11,16-23,39H2,1-3H3,(H,40,46)(H,41,44)(H,42,50);1H/t26?,27-,28-,29?,30+,31?,37-;/m0./s1
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PubMed
0.00490n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against kallikrein


J Med Chem 38: 1511-22 (1995)


Article DOI: 10.1021/jm00009a012
BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357210
PNG
(US10214512, Example 151-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](C[C@H](C)CCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
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0.160n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357151
PNG
((Z)-5-(3-Chloro-2,6-difluorophenyl)-2-(15-chloro-2...)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
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0.210n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357155
PNG
((Z)-5-(3-chloro-2,6-difluorophenyl)-2-(24-((methox...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
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0.240n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357153
PNG
((Z)-5-(3-Chloro-2,6-difluorophenyl)-2-(15-ethyl-24...)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)CCCCC2c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
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0.260n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357026
PNG
(5-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)-2-(24-((me...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C32H28ClN7O4/c1-44-32(42)35-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-31(41)36-28(25)17-24)30-13-9-22(18-40(30)43)27-16-23(33)10-14-29(27)39-19-34-37-38-39/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,35,42)(H,36,41)
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0.290n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357192
PNG
(US10214512, Example 145-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C3CC3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1F
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0.300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357094
PNG
(US10214512, Example 71)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cc-2ncc3F)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C31H26ClFN8O4/c1-45-31(43)36-20-8-9-22-26-14-24(25(33)15-34-26)21(4-2-3-5-30(42)37-27(22)13-20)29-10-6-18(16-41(29)44)23-12-19(32)7-11-28(23)40-17-35-38-39-40/h6-17,21H,2-5H2,1H3,(H,36,43)(H,37,42)/t21-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357152
PNG
((Z)-5-(3-chloro-2,6-difluorophenyl)-2-(24-((methox...)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
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0.340n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357057
PNG
(US10214512, Example 37)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(Cl)nn2)c1
Show InChI InChI=1S/C33H28Cl2N6O4/c1-45-33(43)36-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(42)37-28(25)17-24)30-13-9-22(18-41(30)44)27-16-23(34)10-14-29(27)40-19-31(35)38-39-40/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,36,43)(H,37,42)/t26-/m0/s1
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0.360n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357188
PNG
(US10214512, Example 143-b)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1F
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357166
PNG
(US10214512, Example 122 | US10214512, Example 125)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1C(F)(F)F
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0.430n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357143
PNG
((Z)-5-(5-Chloro-2-(difluoromethoxy)phenyl)-2-(24-(...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1OC(F)F
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0.430n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357065
PNG
((S)-2-(24-(((2-(tert-butoxy)ethoxy)carbonyl)amino)...)
Show SMILES CC(C)(C)OCCOC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1S/C36H36ClF2N3O5/c1-36(2,3)47-18-17-46-35(44)40-25-12-13-26-22-7-6-8-23(19-22)27(9-4-5-10-32(43)41-30(26)20-25)31-16-11-24(21-42(31)45)33-29(38)15-14-28(37)34(33)39/h6-8,11-16,19-21,27H,4-5,9-10,17-18H2,1-3H3,(H,40,44)(H,41,43)/t27-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357110
PNG
(9-(5-(5-chloro-2-(1h-tetrazol-1-yl)phenyl)-1-oxido...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cc-2[n+]([O-])cc3F)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C31H26ClFN8O5/c1-46-31(43)35-20-8-9-22-26(13-20)36-30(42)5-3-2-4-21(24-14-29(22)41(45)16-25(24)33)28-10-6-18(15-40(28)44)23-12-19(32)7-11-27(23)39-17-34-37-38-39/h6-17,21H,2-5H2,1H3,(H,35,43)(H,36,42)
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0.460n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357139
PNG
((Z)-5-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-2-(24-...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
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0.490n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357206
PNG
(US10214512, Example 150-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(OC(F)F)ccc(F)c1F
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0.510n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357099
PNG
(5-(3-chloro-2,6-difluorophenyl)-2-((5R,9S)-15-fluo...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@@H](c3cc-2ncc3F)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1S/C31H26ClF3N4O4/c1-16-4-3-5-19(27-11-6-17(15-39(27)42)28-23(33)10-9-22(32)29(28)35)21-13-25(36-14-24(21)34)20-8-7-18(37-31(41)43-2)12-26(20)38-30(16)40/h6-16,19H,3-5H2,1-2H3,(H,37,41)(H,38,40)/t16-,19+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357022
PNG
(5-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)-2-((5R,9S)...)
Show SMILES C[C@@H]1CCC[C@@H](c2cccc(c2)-c2cc(F)ccc2NC1=O)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H26ClFN6O2/c1-19-4-2-7-25(20-5-3-6-21(14-20)26-16-24(33)10-11-28(26)35-31(19)40)30-12-8-22(17-39(30)41)27-15-23(32)9-13-29(27)38-18-34-36-37-38/h3,5-6,8-19,25H,2,4,7H2,1H3,(H,35,40)/t19-,25+/m1/s1
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0.590n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357137
PNG
((Z)-5-(3-chloro-2,6-difluorophenyl)-2-(24-((methox...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357161
PNG
(US10214512, Example 117)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(F)ccc1-n1cnnn1
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0.650n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357174
PNG
(US10214512, Example 130)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(OC(F)F)ccc(F)c1F
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0.660n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357055
PNG
(US10214512, Example 35)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)c1
Show InChI InChI=1S/C34H29ClN4O5/c1-43-34(41)37-25-11-13-26-21-5-4-6-22(15-21)27(7-2-3-8-33(40)38-30(26)17-25)31-14-9-23(19-39(31)42)29-16-24(35)10-12-28(29)32-18-36-20-44-32/h4-6,9-20,27H,2-3,7-8H2,1H3,(H,37,41)(H,38,40)/t27-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357196
PNG
(US10214512, Example 146-a)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)[C@H](C)CCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F
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0.710n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357168
PNG
(US10214512, Example 124)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1C(F)F
PDB

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0.730n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357172
PNG
(US10214512, Example 128)
Show SMILES Cc1[nH]c2nc1-c1ccc(N)cc1NC(=O)CCCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
PDB

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0.740n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357150
PNG
((Z)-5-(3-chloro-2,6-difluorophenyl)-2-(24-((ethoxy...)
Show SMILES CCOC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
PDB

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0.770n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357164
PNG
(US10214512, Example 120)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Cc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(F)c1F
PDB

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0.780n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357157
PNG
(US10214512, Example 114-c)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
PDB

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0.780n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357059
PNG
(US10214512, Example 39)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)(F)F)c1
Show InChI InChI=1S/C34H28ClF3N6O4/c1-48-33(46)39-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(45)40-28(25)17-24)30-13-9-22(18-44(30)47)27-16-23(35)10-14-29(27)43-19-31(41-42-43)34(36,37)38/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,39,46)(H,40,45)/t26-/m0/s1
PDB

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0.810n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357056
PNG
(5-(5-chloro-2-(4-(difluoromethyl)-1H-1,2,3-triazol...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)c1
Show InChI InChI=1S/C34H29ClF2N6O4/c1-47-34(45)38-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(44)39-28(25)17-24)31-13-9-22(18-43(31)46)27-16-23(35)10-14-30(27)42-19-29(33(36)37)40-41-42/h4-6,9-19,26,33H,2-3,7-8H2,1H3,(H,38,45)(H,39,44)
PDB

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0.810n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357058
PNG
(US10214512, Example 38)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C2CC2)c1
Show InChI InChI=1S/C36H33ClN6O4/c1-47-36(45)38-27-13-14-28-23-5-4-6-24(17-23)29(7-2-3-8-35(44)39-31(28)19-27)34-15-11-25(20-43(34)46)30-18-26(37)12-16-33(30)42-21-32(40-41-42)22-9-10-22/h4-6,11-22,29H,2-3,7-10H2,1H3,(H,38,45)(H,39,44)/t29-/m0/s1
PDB

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0.950n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357141
PNG
((Z)-5-(3-Chloro-6-(difluoromethoxy)-2-fluorophenyl...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
PDB

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1.02n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357149
PNG
((Z)-2-(24-Amino-4-OXO-11H-3-aza-1(4,2)-imidazola-2...)
Show SMILES Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
PDB

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1.02n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357096
PNG
(US10214512, Example 73)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cc-2ccn3)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1S/C30H25ClF2N4O4/c1-41-30(39)35-19-7-8-20-17-12-13-34-24(14-17)21(4-2-3-5-27(38)36-25(20)15-19)26-11-6-18(16-37(26)40)28-23(32)10-9-22(31)29(28)33/h6-16,21H,2-5H2,1H3,(H,35,39)(H,36,38)/t21-/m0/s1
PDB

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1.08n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357194
PNG
(US10214512, Example 145-c)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C3CC3)[C@H](CCC[C@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1F
PDB

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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357140
PNG
((Z)-5-(5-chloro-2-(trifluoromethoxy)phenyl)-2-(24-...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1OC(F)(F)F
PDB

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1.21n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357118
PNG
(5-(3-Chloro-2,6-difluorophenyl)-2-(16-fluoro-24-((...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@@H](c3ccc(F)c-2c3)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1S/C32H27ClF3N3O4/c1-17-4-3-5-21(28-13-7-19(16-39(28)42)29-26(35)12-10-24(33)30(29)36)18-6-11-25(34)23(14-18)22-9-8-20(37-32(41)43-2)15-27(22)38-31(17)40/h6-17,21H,3-5H2,1-2H3,(H,37,41)(H,38,40)/t17-,21+/m1/s1
PDB

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1.29n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357226
PNG
((Z)-5-(3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)pheny...)
Show SMILES [O-][n+]1cc(ccc1C1CCCCC(=O)Nc2ccc(F)cc2-c2nc1c[nH]2)-c1c(F)c(Cl)ccc1-n1cnnn1
PDB

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1.35n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357191
PNG
(US10214512, Example 144)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)C(C)CCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)cccc1F
PDB

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1.35n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357231
PNG
(US10214512, Example 166-a)
Show SMILES C[C@@H]1CCC[C@@H](c2cccc(c2)-c2c(NC1=O)cnn2C(F)F)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C30H25Cl2F2N7O2/c1-17-4-2-7-22(18-5-3-6-19(12-18)28-24(36-29(17)42)14-35-41(28)30(33)34)26-10-8-20(15-40(26)43)23-13-21(31)9-11-25(23)39-16-27(32)37-38-39/h3,5-6,8-17,22,30H,2,4,7H2,1H3,(H,36,42)/t17-,22+/m1/s1
PDB

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1.39n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357167
PNG
(US10214512, Example 123)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1C(F)(F)F
PDB

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1.41n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357075
PNG
(5-(5-chloro-2-(1h-tetrazol-1-yl)phenyl)-2-(15-fluo...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cc(F)cc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C32H27ClFN7O4/c1-45-32(43)36-24-8-9-25-20-12-21(14-23(34)13-20)26(4-2-3-5-31(42)37-28(25)16-24)30-10-6-19(17-41(30)44)27-15-22(33)7-11-29(27)40-18-35-38-39-40/h6-18,26H,2-5H2,1H3,(H,36,43)(H,37,42)
PDB

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1.43n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357100
PNG
(5-(3-chloro-2,6-difluorophenyl)-2-((5S,9S)-15-fluo...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@@H](c3cc-2ncc3F)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1S/C31H26ClF3N4O4/c1-16-4-3-5-19(27-11-6-17(15-39(27)42)28-23(33)10-9-22(32)29(28)35)21-13-25(36-14-24(21)34)20-8-7-18(37-31(41)43-2)12-26(20)38-30(16)40/h6-16,19H,3-5H2,1-2H3,(H,37,41)(H,38,40)/t16-,19-/m0/s1
PDB

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1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357208
PNG
(US10214512, Example 150-c)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(OC(F)F)ccc(F)c1F
PDB

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1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357066
PNG
((S)-5-(3-chloro-2,6-difluorophenyl)-2-(24-(((2-hyd...)
Show SMILES OCCOC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1S/C32H28ClF2N3O5/c33-25-11-12-26(34)30(31(25)35)21-8-13-28(38(42)18-21)24-6-1-2-7-29(40)37-27-17-22(36-32(41)43-15-14-39)9-10-23(27)19-4-3-5-20(24)16-19/h3-5,8-13,16-18,24,39H,1-2,6-7,14-15H2,(H,36,41)(H,37,40)/t24-/m0/s1
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1.53n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357033
PNG
(5-(3-Chloro-2,6-difluorophenyl)-2-(24-((methoxycar...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cccc-2c3)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1S/C31H26ClF2N3O4/c1-41-31(39)35-21-10-11-22-18-5-4-6-19(15-18)23(7-2-3-8-28(38)36-26(22)16-21)27-14-9-20(17-37(27)40)29-25(33)13-12-24(32)30(29)34/h4-6,9-17,23H,2-3,7-8H2,1H3,(H,35,39)(H,36,38)
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1.55n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357048
PNG
(US10214512, Example 28 | methyl (9-(5-(3-chloro-2-...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cccc-2c3)c2ccc(cn2)-c2c(F)c(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C32H27ClFN7O3/c1-44-32(43)37-22-10-11-24-20-6-4-5-19(15-20)23(7-2-3-8-29(42)38-27(24)16-22)26-13-9-21(17-35-26)30-28(41-18-36-39-40-41)14-12-25(33)31(30)34/h4-6,9-18,23H,2-3,7-8H2,1H3,(H,37,43)(H,38,42)
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1.57n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357187
PNG
(US10214512, Example 143-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1F
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1.61n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357053
PNG
(US10214512, Example 33)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2OC(F)F)c1
Show InChI InChI=1S/C32H28ClF2N3O5/c1-42-32(40)36-23-11-12-24-19-5-4-6-20(15-19)25(7-2-3-8-30(39)37-27(24)17-23)28-13-9-21(18-38(28)41)26-16-22(33)10-14-29(26)43-31(34)35/h4-6,9-18,25,31H,2-3,7-8H2,1H3,(H,36,40)(H,37,39)/t25-/m0/s1
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1.67n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
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