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Compile Data Set for Download or QSAR

Found 567 hits of ic50 data for polymerid = 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


(Homo sapiens (Human))
BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345057
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345061
PNG
(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345063
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345074
PNG
(US9783530, 19 | US9783530, 20 | methyl {4-[(2-{5-[...)
Show SMILES COC(=O)NC12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H32ClN7O3/c1-42-29(41)36-31-14-11-30(12-15-31,13-16-31)35-28(40)25(17-21-5-3-2-4-6-21)26-9-7-22(19-33-26)24-18-23(32)8-10-27(24)39-20-34-37-38-39/h2-10,18-20,25H,11-17H2,1H3,(H,35,40)(H,36,41)/p+1
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n/an/a 9.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345099
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F
Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 17.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345059
PNG
(4-({(2R)-2-[5-(3-chloro- 2,6-difluorophenyl)-1- ox...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1
Show InChI InChI=1S/C27H19ClF2N2O4/c28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h1-13,15,20H,14H2,(H,31,33)(H,34,35)/t20-/m1/s1
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n/an/a 18.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345082
PNG
(4-{[(2R)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1
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n/an/a 23.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
PDB

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n/an/a 24.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345105
PNG
(4-[(2-{5-[3-chloro-2- fluoro-6-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H20ClFN6O4/c26-19-8-10-21(32-13-28-30-31-32)22(23(19)27)16-5-9-20(33(37)12-16)18(11-14-1-2-14)24(34)29-17-6-3-15(4-7-17)25(35)36/h3-10,12-14,18H,1-2,11H2,(H,29,34)(H,35,36)
PDB

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n/an/a 25.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345080
PNG
(2-(1-((4-carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES Cc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C28H21ClF2N2O4/c1-16-13-24(33(37)15-21(16)25-23(30)12-11-22(29)26(25)31)20(14-17-5-3-2-4-6-17)27(34)32-19-9-7-18(8-10-19)28(35)36/h2-13,15,20H,14H2,1H3,(H,32,34)(H,35,36)
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n/an/a 42.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345070
PNG
(4-({2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopy...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C29H27ClF2N2O3/c30-21-7-8-22(31)24(25(21)32)19-6-9-23(33-17-19)20(16-18-4-2-1-3-5-18)26(35)34-29-13-10-28(11-14-29,12-15-29)27(36)37/h1-9,17,20H,10-16H2,(H,34,35)(H,36,37)/p+1
PDB

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n/an/a 45n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345062
PNG
(4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m0/s1
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n/an/a 67.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345084
PNG
(4-({2-[5-(3-chloro-6- cyano-2-fluorophenyl)-1- oxi...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C#N)cc1
Show InChI InChI=1S/C25H19ClFN3O4/c26-20-9-5-16(12-28)22(23(20)27)17-6-10-21(30(34)13-17)19(11-14-1-2-14)24(31)29-18-7-3-15(4-8-18)25(32)33/h3-10,13-14,19H,1-2,11H2,(H,29,31)(H,32,33)
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n/an/a 80.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345056
PNG
(4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m0/s1
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n/an/a 83.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345103
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O
Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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n/an/a 83.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
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n/an/a 85.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345060
PNG
(2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopyridi...)
Show SMILES Fc1ccc(Cl)c(F)c1-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1
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n/an/a 91.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50031707
PNG
(4-[(E)-2-(Allyl-carboxymethyl-carbamoyl)-propenyl]...)
Show SMILES C\C(=C/c1ccc(cc1)C(=O)Oc1ccc(cc1)C(N)=N)C(=O)N(CC=C)CC(O)=O
Show InChI InChI=1S/C23H23N3O5/c1-3-12-26(14-20(27)28)22(29)15(2)13-16-4-6-18(7-5-16)23(30)31-19-10-8-17(9-11-19)21(24)25/h3-11,13H,1,12,14H2,2H3,(H3,24,25)(H,27,28)/b15-13+
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Similars

Article
PubMed
n/an/a 97n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Pro-Phe-Arg-pNA) for plasma kallikrein in vitro.


J Med Chem 38: 2521-3 (1995)


Article DOI: 10.1021/jm00014a003
BindingDB Entry DOI: 10.7270/Q2MC8Z12
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345072
PNG
(4-[(2-{5-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H29ClN6O4/c31-22-7-9-25(36-19-32-34-35-36)23(17-22)21-6-8-26(37(41)18-21)24(16-20-4-2-1-3-5-20)27(38)33-30-13-10-29(11-14-30,12-15-30)28(39)40/h1-9,17-19,24H,10-16H2,(H,33,38)(H,39,40)
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n/an/a 144n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM200014
PNG
(US9234000, 5)
Show SMILES CCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
Show InChI InChI=1S/C28H34N4O3/c1-2-35-24-14-12-21(13-15-24)16-25(30)27(33)32-26(17-20-6-4-3-5-7-20)28(34)31-19-23-10-8-22(18-29)9-11-23/h3-15,25-26H,2,16-19,29-30H2,1H3,(H,31,34)(H,32,33)/t25-,26+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9234000 (2016)


BindingDB Entry DOI: 10.7270/Q2X065W0
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50031708
PNG
(4-[(E)-2-(Allyl-ethoxycarbonylmethyl-carbamoyl)-pr...)
Show SMILES CCOC(=O)CN(CC=C)C(=O)C(\C)=C\c1ccc(cc1)C(=O)Oc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C25H27N3O5/c1-4-14-28(16-22(29)32-5-2)24(30)17(3)15-18-6-8-20(9-7-18)25(31)33-21-12-10-19(11-13-21)23(26)27/h4,6-13,15H,1,5,14,16H2,2-3H3,(H3,26,27)/b17-15+
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n/an/a 190n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Pro-Phe-Arg-pNA) for plasma kallikrein in vitro.


J Med Chem 38: 2521-3 (1995)


Article DOI: 10.1021/jm00014a003
BindingDB Entry DOI: 10.7270/Q2MC8Z12
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50114479
PNG
(2'-Sulfamoyl-biphenyl-4-carboxylic acid [2-(3-carb...)
Show SMILES NC(=N)c1cccc(Oc2ccccc2NC(=O)c2ccc(cc2)-c2ccccc2S(N)(=O)=O)c1
Show InChI InChI=1S/C26H22N4O4S/c27-25(28)19-6-5-7-20(16-19)34-23-10-3-2-9-22(23)30-26(31)18-14-12-17(13-15-18)21-8-1-4-11-24(21)35(29,32)33/h1-16H,(H3,27,28)(H,30,31)(H2,29,32,33)
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n/an/a 250n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibitory activity against kallikrein


Bioorg Med Chem Lett 12: 1657-61 (2002)


Article DOI: 10.1016/s0960-894x(02)00234-2
BindingDB Entry DOI: 10.7270/Q2R49Q2T
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM187110
PNG
(US9670157, 124 3-Methyl-1-(2-methyl-quinolin-6-ylm...)
Show SMILES Cc1nn(Cc2ccc3nc(C)ccc3c2)cc1C(=O)NCc1c(C)cc(CN)cc1C
Show InChI InChI=1S/C26H29N5O/c1-16-9-21(12-27)10-17(2)23(16)13-28-26(32)24-15-31(30-19(24)4)14-20-6-8-25-22(11-20)7-5-18(3)29-25/h5-11,15H,12-14,27H2,1-4H3,(H,28,32)
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n/an/a 301n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9670157 (2017)


BindingDB Entry DOI: 10.7270/Q2F769QG
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
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n/an/a 363n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345089
PNG
(4-[(2-{5-[5-chloro-2-(1,3- oxazol-5-yl)phenyl]-1- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1
Show InChI InChI=1S/C27H22ClN3O5/c28-19-6-9-21(25-13-29-15-36-25)22(12-19)18-5-10-24(31(35)14-18)23(11-16-1-2-16)26(32)30-20-7-3-17(4-8-20)27(33)34/h3-10,12-16,23H,1-2,11H2,(H,30,32)(H,33,34)
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n/an/a 408n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM163554
PNG
(US9687479, 332 1-[(2-methoxyphenyl)carbonyl]-3-(py...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1NCc1nccs1)-c1ccccn1
Show InChI InChI=1S/C19H16N6O2S/c1-27-15-8-3-2-6-13(15)18(26)25-19(22-12-16-21-10-11-28-16)23-17(24-25)14-7-4-5-9-20-14/h2-11H,12H2,1H3,(H,22,23,24)
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n/an/a 550n/an/an/an/a7.537



VERSEON CORPORATION

US Patent


Assay Description
Recombinant human tissue kallikrein (KLK1) was obtained from R&D Systems. Pro-Phe-Arg-AMC (I-1295) substrate was obtained from Bachem. KLK1 enzyme is...


US Patent US9687479 (2017)


BindingDB Entry DOI: 10.7270/Q2N29V4R
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM187112
PNG
(US9670157, 126 1-(2-Methyl-quinolin-6-ylmethyl)-3-...)
Show SMILES Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(n3)C(F)(F)F)ccc2n1
Show InChI InChI=1S/C26H26F3N5O/c1-15-8-19(11-30)9-16(2)21(15)12-31-25(35)22-14-34(33-24(22)26(27,28)29)13-18-5-7-23-20(10-18)6-4-17(3)32-23/h4-10,14H,11-13,30H2,1-3H3,(H,31,35)
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n/an/a 566n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9670157 (2017)


BindingDB Entry DOI: 10.7270/Q2F769QG
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES NC(N)=Nc1ccc(cc1)C(=O)Oc1ccc2cc(ccc2c1)C(N)=N
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 650n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Kallikrein.


Bioorg Med Chem Lett 6: 679-682 (1996)


Article DOI: 10.1016/0960-894X(96)00094-7
BindingDB Entry DOI: 10.7270/Q2P84BVF
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM187111
PNG
(US9670157, 125 5-Methyl-1-(2-methyl-quinolin-6-ylm...)
Show SMILES Cc1c(cnn1Cc1ccc2nc(C)ccc2c1)C(=O)NCc1c(C)cc(CN)cc1C
Show InChI InChI=1S/C26H29N5O/c1-16-9-21(12-27)10-17(2)23(16)13-28-26(32)24-14-29-31(19(24)4)15-20-6-8-25-22(11-20)7-5-18(3)30-25/h5-11,14H,12-13,15,27H2,1-4H3,(H,28,32)
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n/an/a 657n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9670157 (2017)


BindingDB Entry DOI: 10.7270/Q2F769QG
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345108
PNG
(4-[(2-{5-[5-chloro-2-(1H- 1,2,3-triazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[nH+]2)-c2cc(Cl)ccc2-n2ccnn2)cc1
Show InChI InChI=1S/C26H22ClN5O3/c27-19-6-10-24(32-12-11-29-31-32)21(14-19)18-5-9-23(28-15-18)22(13-16-1-2-16)25(33)30-20-7-3-17(4-8-20)26(34)35/h3-12,14-16,22H,1-2,13H2,(H,30,33)(H,34,35)/p+1
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n/an/a 678n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345086
PNG
(3-chloro-4-[(2-{5-[5- chloro-2-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N6O4/c26-17-5-8-22(32-13-28-30-31-32)18(11-17)16-4-7-23(33(37)12-16)19(9-14-1-2-14)24(34)29-21-6-3-15(25(35)36)10-20(21)27/h3-8,10-14,19H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 692n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345093
PNG
(4-[(2-{5-[5-chloro-2- (trifluoromethoxy)phenyl]- 1...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C25H20ClF3N2O5/c26-17-6-10-22(36-25(27,28)29)19(12-17)16-5-9-21(31(35)13-16)20(11-14-1-2-14)23(32)30-18-7-3-15(4-8-18)24(33)34/h3-10,12-14,20H,1-2,11H2,(H,30,32)(H,33,34)
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n/an/a 830n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM263308
PNG
(3-cyclopropyl-1-(4-methoxy-6-pyrrolidin-1-yl-pyrid...)
Show SMILES COc1cc(ncc1Cn1cc(C(=O)NCc2ccc3c(N)nccc3c2)c(n1)C1CC1)N1CCCC1
Show InChI InChI=1S/C28H31N7O2/c1-37-24-13-25(34-10-2-3-11-34)31-15-21(24)16-35-17-23(26(33-35)19-5-6-19)28(36)32-14-18-4-7-22-20(12-18)8-9-30-27(22)29/h4,7-9,12-13,15,17,19H,2-3,5-6,10-11,14,16H2,1H3,(H2,29,30)(H,32,36)
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n/an/a 960n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Human serine protease enzymes plasmin, thrombin, trypsin, Factor Xa and Factor XIIa were assayed for enzymatic activity using an appropriate fluoroge...


US Patent US9533987 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM263287
PNG
(1-(5-pyrrolidin-1-yl-pyrazin-2-ylmethyl)-3-trifluo...)
Show SMILES Nc1nccc2cc(CNC(=O)c3cn(Cc4cnc(cn4)N4CCCC4)nc3C(F)(F)F)ccc12
Show InChI InChI=1S/C24H23F3N8O/c25-24(26,27)21-19(23(36)32-10-15-3-4-18-16(9-15)5-6-29-22(18)28)14-35(33-21)13-17-11-31-20(12-30-17)34-7-1-2-8-34/h3-6,9,11-12,14H,1-2,7-8,10,13H2,(H2,28,29)(H,32,36)
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n/an/a 960n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Human serine protease enzymes plasmin, thrombin, trypsin, Factor Xa and Factor XIIa were assayed for enzymatic activity using an appropriate fluoroge...


US Patent US9533987 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM263298
PNG
(1-(4-pyrazol-1-ylmethyl-benzyl)-3-trifluoromethyl-...)
Show SMILES Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Cn5cccn5)cc4)nc3C(F)(F)F)ccc12
Show InChI InChI=1S/C26H22F3N7O/c27-26(28,29)23-22(25(37)32-13-19-6-7-21-20(12-19)8-10-31-24(21)30)16-36(34-23)15-18-4-2-17(3-5-18)14-35-11-1-9-33-35/h1-12,16H,13-15H2,(H2,30,31)(H,32,37)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Human serine protease enzymes plasmin, thrombin, trypsin, Factor Xa and Factor XIIa were assayed for enzymatic activity using an appropriate fluoroge...


US Patent US9533987 (2017)

More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM200010
PNG
(US9234000, 1)
Show SMILES CCOc1ccc(CC(=O)CNN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)C(=O)CC)cc1
Show InChI InChI=1S/C31H38N4O4/c1-3-30(37)35(34-22-27(36)18-24-14-16-28(17-15-24)39-4-2)29(19-23-8-6-5-7-9-23)31(38)33-21-26-12-10-25(20-32)11-13-26/h5-17,29,34H,3-4,18-22,32H2,1-2H3,(H,33,38)/t29-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9234000 (2016)


BindingDB Entry DOI: 10.7270/Q2X065W0
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM200018
PNG
(US9234000, 9)
Show SMILES CN(C)[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CN)cc1
Show InChI InChI=1S/C28H40N4O2/c1-32(2)26(18-22-11-7-4-8-12-22)28(34)31-25(17-21-9-5-3-6-10-21)27(33)30-20-24-15-13-23(19-29)14-16-24/h3,5-6,9-10,13-16,22,25-26H,4,7-8,11-12,17-20,29H2,1-2H3,(H,30,33)(H,31,34)/t25-,26+/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9234000 (2016)


BindingDB Entry DOI: 10.7270/Q2X065W0
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM200016
PNG
(US9234000, 7)
Show SMILES CCOc1ccc(CC(=O)CNN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)C(=O)CC)cc1
Show InChI InChI=1S/C31H37FN4O4/c1-3-30(38)36(35-21-26(37)16-23-11-14-27(15-12-23)40-4-2)29(18-22-8-6-5-7-9-22)31(39)34-20-24-10-13-25(19-33)28(32)17-24/h5-15,17,29,35H,3-4,16,18-21,33H2,1-2H3,(H,34,39)/t29-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9234000 (2016)


BindingDB Entry DOI: 10.7270/Q2X065W0
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM200017
PNG
(US9234000, 8)
Show SMILES NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CC2CCCCC2)cc1
Show InChI InChI=1S/C26H36N4O2/c27-17-21-11-13-22(14-12-21)18-29-26(32)24(16-20-9-5-2-6-10-20)30-25(31)23(28)15-19-7-3-1-4-8-19/h2,5-6,9-14,19,23-24H,1,3-4,7-8,15-18,27-28H2,(H,29,32)(H,30,31)/t23-,24+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9234000 (2016)


BindingDB Entry DOI: 10.7270/Q2X065W0
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM200015
PNG
(US9234000, 6)
Show SMILES CCOc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(F)c2)cc1
Show InChI InChI=1S/C28H33FN4O3/c1-2-36-23-12-9-20(10-13-23)15-25(31)27(34)33-26(16-19-6-4-3-5-7-19)28(35)32-18-21-8-11-22(17-30)24(29)14-21/h3-14,25-26H,2,15-18,30-31H2,1H3,(H,32,35)(H,33,34)/t25-,26+/m1/s1
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US Patent
n/an/a>1.00E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9234000 (2016)


BindingDB Entry DOI: 10.7270/Q2X065W0
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM200093
PNG
(US9234000, 84)
Show SMILES CCOc1ccc(C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
Show InChI InChI=1S/C34H37ClN4O5S/c1-2-44-29-16-12-25(13-17-29)21-32(39-45(42,43)30-18-14-28(35)15-19-30)34(41)38-31(20-24-6-4-3-5-7-24)33(40)37-23-27-10-8-26(22-36)9-11-27/h3-19,31-32,39H,2,20-23,36H2,1H3,(H,37,40)(H,38,41)/t31-,32+/m0/s1
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US Patent
n/an/a 1.20E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9234000 (2016)


BindingDB Entry DOI: 10.7270/Q2X065W0
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM263327
PNG
(1-(6-pyrrolidin-1-yl-pyridin-3-ylmethyl)-3-trifluo...)
Show SMILES FC(F)(F)c1nn(Cc2ccc(nc2)N2CCCC2)cc1C(=O)NCc1cnc2[nH]ccc2c1
Show InChI InChI=1S/C23H22F3N7O/c24-23(25,26)20-18(22(34)30-12-16-9-17-5-6-27-21(17)29-11-16)14-33(31-20)13-15-3-4-19(28-10-15)32-7-1-2-8-32/h3-6,9-11,14H,1-2,7-8,12-13H2,(H,27,29)(H,30,34)
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US Patent
n/an/a 1.21E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Human serine protease enzymes plasmin, thrombin, trypsin, Factor Xa and Factor XIIa were assayed for enzymatic activity using an appropriate fluoroge...


US Patent US9533987 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM263297
PNG
(1-(6-ethoxy-5-fluoro-pyridin-3-ylmethyl)-3-trifluo...)
Show SMILES CCOc1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(n2)C(F)(F)F)cc1F
Show InChI InChI=1S/C23H20F4N6O2/c1-2-35-22-18(24)8-14(10-31-22)11-33-12-17(19(32-33)23(25,26)27)21(34)30-9-13-3-4-16-15(7-13)5-6-29-20(16)28/h3-8,10,12H,2,9,11H2,1H3,(H2,28,29)(H,30,34)
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US Patent
n/an/a 1.30E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Human serine protease enzymes plasmin, thrombin, trypsin, Factor Xa and Factor XIIa were assayed for enzymatic activity using an appropriate fluoroge...


US Patent US9533987 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345069
PNG
(4-[({5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- o...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[nH+]2)-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C21H15ClN6O3/c22-15-4-8-19(28-12-24-26-27-28)18(9-15)14-3-7-17(23-11-14)10-20(29)25-16-5-1-13(2-6-16)21(30)31/h1-9,11-12H,10H2,(H,25,29)(H,30,31)/p+1
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US Patent
n/an/a 1.35E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50031706
PNG
(4-Guanidino-benzoic acid 4-dimethylcarbamoylmethox...)
Show SMILES CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(cc2)N=C(N)N)cc1
Show InChI InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
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Article
PubMed
n/an/a 1.48E+3n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Pro-Phe-Arg-pNA) for plasma kallikrein in vitro.


J Med Chem 38: 2521-3 (1995)


Article DOI: 10.1021/jm00014a003
BindingDB Entry DOI: 10.7270/Q2MC8Z12
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM263295
PNG
(1-(5-fluoro-6-pyrrolidin-1-yl-pyridin-3-ylmethyl)-...)
Show SMILES Nc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)c(F)c4)nc3C(F)(F)F)ccc12
Show InChI InChI=1S/C25H23F4N7O/c26-20-10-16(12-32-23(20)35-7-1-2-8-35)13-36-14-19(21(34-36)25(27,28)29)24(37)33-11-15-3-4-18-17(9-15)5-6-31-22(18)30/h3-6,9-10,12,14H,1-2,7-8,11,13H2,(H2,30,31)(H,33,37)
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n/an/a 1.57E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
Human serine protease enzymes plasmin, thrombin, trypsin, Factor Xa and Factor XIIa were assayed for enzymatic activity using an appropriate fluoroge...


US Patent US9533987 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345064
PNG
(4-({[5-(3-chloro-2,6- difluorophenyl)-1- oxidopyri...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1
Show InChI InChI=1S/C20H13ClF2N2O4/c21-15-7-8-16(22)18(19(15)23)12-3-6-14(25(29)10-12)9-17(26)24-13-4-1-11(2-5-13)20(27)28/h1-8,10H,9H2,(H,24,26)(H,27,28)
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n/an/a 1.57E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM200027
PNG
(US9234000, 18)
Show SMILES NCc1ccc(CNC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](N)Cc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C27H27Cl2F3N4O2/c28-21-10-7-19(11-22(21)29)13-24(26(38)35-15-18-3-1-17(14-33)2-4-18)36-25(37)23(34)12-16-5-8-20(9-6-16)27(30,31)32/h1-11,23-24H,12-15,33-34H2,(H,35,38)(H,36,37)/t23-,24+/m1/s1
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US Patent
n/an/a 1.60E+3n/an/an/an/an/an/a



Kalvista Pharmaceuticals Limited

US Patent


Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori ...


US Patent US9234000 (2016)


BindingDB Entry DOI: 10.7270/Q2X065W0
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345097
PNG
(4-{[2-(5-{5-chloro-2-[4- (hydroxymethyl)-1H-1,2,3-...)
Show SMILES OCc1cn(nn1)-c1ccc(Cl)cc1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])c1
Show InChI InChI=1S/C27H24ClN5O5/c28-19-6-10-24(32-14-21(15-34)30-31-32)22(12-19)18-5-9-25(33(38)13-18)23(11-16-1-2-16)26(35)29-20-7-3-17(4-8-20)27(36)37/h3-10,12-14,16,23,34H,1-2,11,15H2,(H,29,35)(H,36,37)
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n/an/a 1.61E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
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