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Compile Data Set for Download or QSAR

Found 696 hits of affinity data for UniProtKB/TrEMBL: Q8TCV8   
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.[H][C@@]12CC3CC(C3(C)C)[C@]1(C)OB(O2)C(CCC\C(S)=N\N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |TLB:11:10:7:5,THB:12:10:7:5,14:2:7:5|
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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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)

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


(Homo sapiens (Human))
BDBM50172726
PNG
(CHEMBL3809352)
Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r|
Show InChI InChI=1/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/s2
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate


J Med Chem 59: 4007-18 (2016)

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


(Homo sapiens (Human))
BDBM50034585
PNG
(CHEMBL285285 | Peptide boronate)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H48BN3O6/c1-39(2)30-24-33(39)40(3)34(25-30)49-41(50-40)35(23-28-16-9-5-10-17-28)43-36(45)32-20-13-21-44(32)37(46)31(22-27-14-7-4-8-15-27)42-38(47)48-26-29-18-11-6-12-19-29/h4-12,14-19,30-35H,13,20-26H2,1-3H3,(H,42,47)(H,43,45)/t30?,31-,32-,33?,34+,35?,40-/m0/s1
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>4.30n/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)

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


(Homo sapiens (Human))
BDBM50172727
PNG
(CHEMBL3808853)
Show SMILES CC1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2
Show InChI InChI=1/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate


J Med Chem 59: 4007-18 (2016)

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


(Homo sapiens (Human))
BDBM50034574
PNG
(CHEMBL288150 | Peptide boronate)
Show SMILES COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C37H50BN3O7/c1-36(2)27-22-30(36)37(3)31(23-27)47-38(48-37)32(18-12-20-45-4)40-33(42)29-17-11-19-41(29)34(43)28(21-25-13-7-5-8-14-25)39-35(44)46-24-26-15-9-6-10-16-26/h5-10,13-16,27-32H,11-12,17-24H2,1-4H3,(H,39,44)(H,40,42)/t27?,28-,29-,30?,31+,32?,37-/m0/s1
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6.10n/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)

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


(Homo sapiens (Human))
BDBM50396164
PNG
(CHEMBL2171751)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O |r|
Show InChI InChI=1S/C42H60N8O9/c1-26(2)23-32(39(56)46-30(37(44)54)19-20-36(52)53)48-41(58)35-18-12-22-50(35)42(59)34(25-29-15-8-5-9-16-29)49-40(57)33(24-28-13-6-4-7-14-28)47-38(55)31(45-27(3)51)17-10-11-21-43/h4-9,13-16,26,30-35H,10-12,17-25,43H2,1-3H3,(H2,44,54)(H,45,51)(H,46,56)(H,47,55)(H,48,58)(H,49,57)(H,52,53)/t30-,31+,32-,33-,34-,35-/m0/s1
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8n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK1 using Pro-Phe-Arg-MCA as substrate for 2 mins by spectrophotometric analysis


J Med Chem 55: 6669-86 (2012)


Article DOI: 10.1021/jm300407t
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50205841
PNG
(CHEMBL3898956)
Show SMILES C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1 |r|
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9.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of tissue Kallikrein-1 (unknown origin)


ACS Med Chem Lett 8: 67-72 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00375
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50034579
PNG
(CHEMBL290577 | Peptide boronate)
Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-7-36(2,3)34(39-47-31-23-27-22-30(37(27,4)5)38(31,6)48-39)41-32(43)29-19-14-20-42(29)33(44)28(21-25-15-10-8-11-16-25)40-35(45)46-24-26-17-12-9-13-18-26/h8-13,15-18,27-31,34H,7,14,19-24H2,1-6H3,(H,40,45)(H,41,43)/t27?,28-,29-,30?,31+,34?,38-/m0/s1
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9.5n/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)

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


(Homo sapiens (Human))
BDBM50034580
PNG
(CHEMBL418050 | Peptide boronate)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C46H52BN3O6/c1-45(2)35-28-37(45)46(3)38(29-35)55-47(56-46)39(27-31-17-8-4-9-18-31)48-42(51)36-25-16-26-50(36)43(52)41(49-44(53)54-30-32-19-10-5-11-20-32)40(33-21-12-6-13-22-33)34-23-14-7-15-24-34/h4-15,17-24,35-41H,16,25-30H2,1-3H3,(H,48,51)(H,49,53)/t35?,36-,37?,38+,39?,41-,46-/m0/s1
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9.5n/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)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50192764
PNG
(CHEMBL3934882)
Show SMILES C[C@H]1COC(=O)Nc2ccc(C3CC3)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C33H34FN5O3/c1-18-12-21-6-9-25(18)19(2)17-42-33(41)38-23-7-10-26(20-4-5-20)22(13-23)16-39(3)32(40)30(21)37-24-8-11-27-28(14-24)29(34)15-36-31(27)35/h6-15,19-20,30,37H,4-5,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/s2
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15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein1 at 37 degC by chromogenic substrate assay


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098591
PNG
(CHEMBL3594305)
Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r|
Show InChI InChI=1/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/s2
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50147091
PNG
(6-Carbamimidoyl-4-(5-ethanesulfonyl-furan-3-yl)-na...)
Show SMILES CCS(=O)(=O)c1cc(co1)-c1cc(cc2ccc(cc12)C(N)=N)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H21N3O4S/c1-2-32(29,30)22-13-18(14-31-22)21-12-17(24(28)27-19-6-4-3-5-7-19)10-15-8-9-16(23(25)26)11-20(15)21/h3-14H,2H2,1H3,(H3,25,26)(H,27,28)
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19n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards P-kallikrein


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.030
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50191347
PNG
(CHEMBL3907376)
Show SMILES C[C@H]1COC(=O)Nc2cccc(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C30H31N5O3/c1-18-13-22-7-9-25(18)19(2)17-38-30(37)34-23-6-4-5-20(14-23)16-35(3)29(36)27(22)33-24-8-10-26-21(15-24)11-12-32-28(26)31/h4-15,19,27,33H,16-17H2,1-3H3,(H2,31,32)(H,34,37)/t19-,27+/s2
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as release of AFC after 10 to 120 mins by spectrofluorimetric method


J Med Chem 59: 7125-37 (2016)

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


(Homo sapiens (Human))
BDBM50071572
PNG
(8-{5-Amino-1-[2-(4-carbamoyl-phenyl)-ethylaminooxa...)
Show SMILES COC(=O)C1C(CCc2ccccc2)=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n1c(=O)n(Cc1cc(F)ccc1F)c2=O |c:14|
Show InChI InChI=1S/C40H43F2N7O8/c1-57-38(54)33-27(15-12-24-7-3-2-4-8-24)22-32(48-39(55)47(40(56)49(33)48)23-28-21-29(41)16-17-30(28)42)36(52)46-31(9-5-6-19-43)34(50)37(53)45-20-18-25-10-13-26(14-11-25)35(44)51/h2-4,7-8,10-11,13-14,16-17,21-22,31-33H,5-6,9,12,15,18-20,23,43H2,1H3,(H2,44,51)(H,45,53)(H,46,52)
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21n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Kallikrein


Bioorg Med Chem Lett 8: 2321-6 (1999)

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


(Homo sapiens (Human))
BDBM50098597
PNG
(CHEMBL3594312)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)C(Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1/C32H35N5O4S/c1-32(2,3)42(40,41)27-14-12-24-18-23(27)19-35-31(39)29(21-9-7-20(8-10-21)5-4-6-28(38)36-24)37-25-11-13-26-22(17-25)15-16-34-30(26)33/h7-18,29,37H,4-6,19H2,1-3H3,(H2,33,34)(H,35,39)(H,36,38)
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22n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50205819
PNG
(CHEMBL3978462)
Show SMILES C[C@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1 |r|
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23n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of tissue Kallikrein-1 (unknown origin)


ACS Med Chem Lett 8: 67-72 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00375
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM189415
PNG
(US9174974, Comparator 4)
Show SMILES C[C@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r|
Show InChI InChI=1/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/s2
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25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate


J Med Chem 59: 4007-18 (2016)

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


(Homo sapiens (Human))
BDBM50172786
PNG
(CHEMBL3809909)
Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r|
Show InChI InChI=1/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/s2
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25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate


J Med Chem 59: 4007-18 (2016)

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


(Homo sapiens (Human))
BDBM50071563
PNG
(4-(2-{6-amino-2-[7-(3,4-dichlorobenzyl)-13,13-dime...)
Show SMILES CC1(C)C2CC1C1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n3n(C1C2)c(=O)n(Cc1ccc(Cl)c(Cl)c1)c3=O |t:7|
Show InChI InChI=1S/C37H43Cl2N7O6/c1-37(2)23-16-25(37)24-18-30(46-36(52)44(35(51)45(46)29(24)17-23)19-21-8-11-26(38)27(39)15-21)33(49)43-28(5-3-4-13-40)31(47)34(50)42-14-12-20-6-9-22(10-7-20)32(41)48/h6-11,15,18,23,25,28-30H,3-5,12-14,16-17,19,40H2,1-2H3,(H2,41,48)(H,42,50)(H,43,49)
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31n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Kallikrein


Bioorg Med Chem Lett 8: 2321-6 (1999)

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


(Homo sapiens (Human))
BDBM50379838
PNG
(CHEMBL2011750)
Show SMILES NC(=N)c1ccc(OCc2ccc(COc3ccc(cc3I)C(N)=N)cc2)c(I)c1
Show InChI InChI=1S/C22H20I2N4O2/c23-17-9-15(21(25)26)5-7-19(17)29-11-13-1-2-14(4-3-13)12-30-20-8-6-16(22(27)28)10-18(20)24/h1-10H,11-12H2,(H3,25,26)(H3,27,28)
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31n/an/an/an/an/an/an/an/a



Sanofi Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 1


Bioorg Med Chem Lett 22: 2450-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.014
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50172789
PNG
(CHEMBL3809344)
Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r|
Show InChI InChI=1/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/s2
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31n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate


J Med Chem 59: 4007-18 (2016)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50191350
PNG
(CHEMBL3935309)
Show SMILES C[C@H]1COC(=O)Nc2ccc(OC(F)(F)F)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C31H30F3N5O4/c1-17-12-20-4-7-24(17)18(2)16-42-30(41)38-23-6-9-26(43-31(32,33)34)21(14-23)15-39(3)29(40)27(20)37-22-5-8-25-19(13-22)10-11-36-28(25)35/h4-14,18,27,37H,15-16H2,1-3H3,(H2,35,36)(H,38,41)/t18-,27+/s2
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34n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as release of AFC after 10 to 120 mins by spectrofluorimetric method


J Med Chem 59: 7125-37 (2016)

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


(Homo sapiens (Human))
BDBM50034581
PNG
(CHEMBL36744 | Peptide boronate)
Show SMILES COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C43H54BN3O7/c1-42(2)32-26-34(42)43(3)35(27-32)53-44(54-43)36(23-15-25-51-4)45-39(48)33-22-14-24-47(33)40(49)38(46-41(50)52-28-29-16-8-5-9-17-29)37(30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,32-38H,14-15,22-28H2,1-4H3,(H,45,48)(H,46,50)/t32?,33-,34?,35+,36?,38-,43-/m0/s1
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34n/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)

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


(Homo sapiens (Human))
BDBM50172728
PNG
(CHEMBL3809472)
Show SMILES Nc1nccc2cc(NC3c4ccc(CCOC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12
Show InChI InChI=1/C27H25N5O3/c28-25-23-9-8-22(15-20(23)10-12-29-25)31-24-19-6-4-17(5-7-19)11-13-35-27(34)32-21-3-1-2-18(14-21)16-30-26(24)33/h1-10,12,14-15,24,31H,11,13,16H2,(H2,28,29)(H,30,33)(H,32,34)
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35n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate


J Med Chem 59: 4007-18 (2016)

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


(Homo sapiens (Human))
BDBM50172757
PNG
(CHEMBL3808801)
Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r|
Show InChI InChI=1/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/s2
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36n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate


J Med Chem 59: 4007-18 (2016)

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


(Homo sapiens (Human))
BDBM50147093
PNG
(6-Carbamimidoyl-4-(pyrimidin-2-ylamino)-naphthalen...)
Show SMILES NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(ccc3c2)C(N)=N)cc1
Show InChI InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
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40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards P-kallikrein


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.030
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50157094
PNG
(8-(Pyrimidin-2-ylamino)-6-((E)-styryl)-naphthalene...)
Show SMILES NC(=N)c1ccc2cc(\C=C\c3ccccc3)cc(Nc3ncccn3)c2c1
Show InChI InChI=1S/C23H19N5/c24-22(25)19-10-9-18-13-17(8-7-16-5-2-1-3-6-16)14-21(20(18)15-19)28-23-26-11-4-12-27-23/h1-15H,(H3,24,25)(H,26,27,28)/b8-7+
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42n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity value against kallikrein


Bioorg Med Chem Lett 15: 93-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.026
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50396166
PNG
(CHEMBL2171749)
Show SMILES NCC1CCC(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)CC1 |r,wU:38.39,11.19,wD:49.50,7.7,32.33,(6.39,-19.45,;7.72,-18.69,;7.73,-17.15,;6.4,-16.37,;6.4,-14.84,;7.73,-14.07,;7.72,-12.53,;9.06,-11.76,;9.05,-10.22,;7.72,-9.45,;6.39,-10.22,;7.72,-7.91,;9.05,-7.14,;10.38,-7.91,;10.38,-9.44,;11.71,-10.21,;13.04,-9.44,;13.04,-7.89,;11.7,-7.13,;6.38,-7.14,;6.38,-5.6,;7.71,-4.83,;5.04,-4.83,;3.71,-5.61,;2.37,-4.83,;2.37,-3.29,;3.7,-2.52,;5.04,-3.28,;6.37,-2.51,;10.39,-12.53,;10.39,-14.07,;11.72,-11.75,;13.06,-12.52,;13.06,-14.06,;14.39,-14.83,;14.39,-11.75,;14.39,-10.21,;15.72,-12.52,;17.06,-11.75,;17.06,-10.21,;18.4,-9.44,;18.4,-7.9,;19.73,-7.13,;19.73,-5.59,;18.4,-4.82,;21.06,-4.82,;18.4,-12.52,;18.4,-14.06,;19.73,-11.75,;21.06,-12.52,;21.06,-14.06,;22.4,-14.83,;22.4,-16.37,;21.06,-17.14,;23.73,-17.14,;22.4,-11.75,;22.4,-10.21,;23.73,-12.52,;25.06,-11.75,;26.39,-12.52,;27.73,-11.75,;29.06,-12.53,;30.39,-11.76,;31.72,-12.52,;31.72,-14.07,;30.39,-14.84,;29.05,-14.06,;27.71,-14.83,;26.38,-14.06,;27.71,-16.37,;33.06,-14.84,;33.06,-16.38,;34.4,-14.07,;9.07,-14.83,;9.06,-16.38,)|
Show InChI InChI=1S/C48H67N15O12/c49-26-30-14-12-29(13-15-30)24-38(60-45(69)37(23-28-7-2-1-3-8-28)59-42(66)32-9-4-5-10-33(32)50)46(70)61-39(27-64)47(71)57-35(11-6-20-56-48(52)53)44(68)58-36(18-19-41(51)65)43(67)55-22-21-54-34-17-16-31(62(72)73)25-40(34)63(74)75/h1-5,7-10,16-17,25,29-30,35-39,54,64H,6,11-15,18-24,26-27,49-50H2,(H2,51,65)(H,55,67)(H,57,71)(H,58,68)(H,59,66)(H,60,69)(H,61,70)(H4,52,53,56)/t29?,30?,35-,36-,37-,38-,39-/m0/s1
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50n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK1


J Med Chem 55: 6669-86 (2012)


Article DOI: 10.1021/jm300407t
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50157087
PNG
(6-(2-Phenyl-cyclopropyl)-8-(pyrimidin-2-ylamino)-n...)
Show SMILES NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C1CC1c1ccccc1
Show InChI InChI=1S/C24H21N5/c25-23(26)17-8-7-16-11-18(20-14-19(20)15-5-2-1-3-6-15)13-22(21(16)12-17)29-24-27-9-4-10-28-24/h1-13,19-20H,14H2,(H3,25,26)(H,27,28,29)
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54n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity value against kallikrein


Bioorg Med Chem Lett 15: 93-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.026
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50034573
PNG
(CHEMBL291261 | Peptide boronate)
Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1
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>63n/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)

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


(Homo sapiens (Human))
BDBM50147094
PNG
(6-Carbamimidoyl-4-(5-ethylsulfanyl-furan-3-yl)-nap...)
Show SMILES CCSc1cc(co1)-c1cc(cc2ccc(cc12)C(N)=N)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H21N3O2S/c1-2-30-22-13-18(14-29-22)21-12-17(24(28)27-19-6-4-3-5-7-19)10-15-8-9-16(23(25)26)11-20(15)21/h3-14H,2H2,1H3,(H3,25,26)(H,27,28)
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69n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards P-kallikrein


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.030
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50147095
PNG
(6-Carbamimidoyl-4-(5-ethanesulfonyl-furan-3-yl)-na...)
Show SMILES CCS(=O)(=O)c1cc(co1)-c1cc(cc2ccc(cc12)C(N)=N)C(=O)Nc1cccc(OC2CCCC2)c1
Show InChI InChI=1S/C29H29N3O5S/c1-2-38(34,35)27-15-21(17-36-27)26-14-20(12-18-10-11-19(28(30)31)13-25(18)26)29(33)32-22-6-5-9-24(16-22)37-23-7-3-4-8-23/h5-6,9-17,23H,2-4,7-8H2,1H3,(H3,30,31)(H,32,33)
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70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards P-kallikrein


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.030
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50157084
PNG
(8-Furan-3-yl-6-styryl-naphthalene-2-carboxamidine ...)
Show SMILES NC(=N)c1ccc2cc(\C=C\c3ccccc3)cc(-c3ccoc3)c2c1
Show InChI InChI=1S/C23H18N2O/c24-23(25)19-9-8-18-12-17(7-6-16-4-2-1-3-5-16)13-21(22(18)14-19)20-10-11-26-15-20/h1-15H,(H3,24,25)/b7-6+
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83n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity value against kallikrein


Bioorg Med Chem Lett 15: 93-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.026
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50147096
PNG
(6-Carbamimidoyl-4-(pyrimidin-2-ylamino)-naphthalen...)
Show SMILES NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)
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100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity value against kallikrein


Bioorg Med Chem Lett 15: 93-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.026
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50191351
PNG
(CHEMBL3909009)
Show SMILES [H][C@]1(C)COC(=O)Nc2ccc(c(CN(C)C(=O)[C@]([H])(Nc3cc(F)c4c(cc[nH]c4=N)c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H34FN5O5S/c1-18-12-21-4-8-26(18)19(2)17-44-33(41)38-23-5-9-28(45(42,43)25-6-7-25)22(14-23)16-39(3)32(40)30(21)37-24-13-20-10-11-36-31(35)29(20)27(34)15-24/h4-5,8-15,19,25,30,37H,6-7,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/s2
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100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as release of AFC after 10 to 120 mins by spectrofluorimetric method


J Med Chem 59: 7125-37 (2016)

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


(Homo sapiens (Human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/s2
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r|
Show InChI InChI=1/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/s2
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein 1 measured for 30 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50147096
PNG
(6-Carbamimidoyl-4-(pyrimidin-2-ylamino)-naphthalen...)
Show SMILES NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)
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100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards P-kallikrein


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.030
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50396165
PNG
(CHEMBL2171750)
Show SMILES NC1CCC(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CC1 |r,wU:20.20,wD:26.26,6.6,(41.41,-16.5,;41.42,-14.96,;40.09,-14.18,;40.09,-12.65,;41.42,-11.88,;41.42,-10.34,;42.75,-9.57,;42.75,-8.03,;41.41,-7.27,;40.08,-8.04,;41.41,-5.73,;40.08,-4.96,;38.74,-5.73,;37.41,-4.96,;37.41,-3.42,;38.74,-2.65,;40.07,-3.41,;44.08,-10.34,;44.09,-11.88,;45.42,-9.57,;46.75,-10.35,;48.09,-9.59,;49.42,-10.37,;46.74,-11.9,;45.4,-12.66,;48.07,-12.68,;48.06,-14.22,;46.72,-14.98,;46.71,-16.53,;45.37,-17.29,;45.36,-18.84,;44.02,-19.6,;42.68,-18.82,;44.01,-21.14,;49.39,-15,;49.38,-16.55,;50.74,-14.24,;42.76,-12.64,;42.75,-14.19,)|
Show InChI InChI=1S/C26H42N8O5/c27-18-10-8-17(9-11-18)13-20(32-22(36)14-16-5-2-1-3-6-16)24(38)34-21(15-35)25(39)33-19(23(28)37)7-4-12-31-26(29)30/h1-3,5-6,17-21,35H,4,7-15,27H2,(H2,28,37)(H,32,36)(H,33,39)(H,34,38)(H4,29,30,31)/t17?,18?,19-,20-,21-/m0/s1
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110n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK1


J Med Chem 55: 6669-86 (2012)


Article DOI: 10.1021/jm300407t
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50201268
PNG
(CHEMBL3919296)
Show SMILES COC(=O)Nc1ccc(c(c1)[C@@H]1CCCN1C(=O)[C@H](Nc1ccc2c(N)nccc2c1)c1ccc(OC)c(OC)c1)S(=O)(=O)C(C)C |r|
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110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human tissue kallikrein using H-D-Val-Leu-Arg-AFC as substrate


ACS Med Chem Lett 7: 1077-1081 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00282
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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120n/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)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50205822
PNG
(CHEMBL3897886)
Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3OCC(F)F)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r|
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140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of tissue Kallikrein-1 (unknown origin)


ACS Med Chem Lett 8: 67-72 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00375
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50172788
PNG
(CHEMBL3809993)
Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r|
Show InChI InChI=1/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/s2
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154n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate


J Med Chem 59: 4007-18 (2016)

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


(Homo sapiens (Human))
BDBM50157083
PNG
(6-Phenethyl-8-(pyrimidin-2-ylamino)-naphthalene-2-...)
Show SMILES NC(=N)c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1
Show InChI InChI=1S/C23H21N5/c24-22(25)19-10-9-18-13-17(8-7-16-5-2-1-3-6-16)14-21(20(18)15-19)28-23-26-11-4-12-27-23/h1-6,9-15H,7-8H2,(H3,24,25)(H,26,27,28)
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156n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity value against kallikrein


Bioorg Med Chem Lett 15: 93-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.026
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50034583
PNG
(CHEMBL287918 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C44H56BN3O6/c1-5-6-10-25-37(45-53-36-28-33-27-35(43(33,2)3)44(36,4)54-45)46-40(49)34-24-17-26-48(34)41(50)39(47-42(51)52-29-30-18-11-7-12-19-30)38(31-20-13-8-14-21-31)32-22-15-9-16-23-32/h7-9,11-16,18-23,33-39H,5-6,10,17,24-29H2,1-4H3,(H,46,49)(H,47,51)/t33?,34-,35?,36+,37?,39-,44-/m0/s1
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160n/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)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50191344
PNG
(CHEMBL3951940)
Show SMILES C[C@H]1COC(=O)Nc2ccc(-c3ccnn3C)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C34H35N7O3/c1-20-15-23-5-8-27(20)21(2)19-44-34(43)39-26-6-9-28(30-12-14-37-41(30)4)24(17-26)18-40(3)33(42)31(23)38-25-7-10-29-22(16-25)11-13-36-32(29)35/h5-17,21,31,38H,18-19H2,1-4H3,(H2,35,36)(H,39,43)/t21-,31+/s2
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200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as release of AFC after 10 to 120 mins by spectrofluorimetric method


J Med Chem 59: 7125-37 (2016)

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


(Homo sapiens (Human))
BDBM50157092
PNG
(6-[2-(1-Cyclohexyl-3,4-dihydro-isoquinolin-7-yl)-c...)
Show SMILES NC(=N)c1ccc2cc(ccc2c1)C1CC1c1ccc2CCN=C(C3CCCCC3)c2c1 |t:25|
Show InChI InChI=1S/C29H31N3/c30-29(31)24-11-8-20-14-22(10-7-21(20)15-24)25-17-26(25)23-9-6-18-12-13-32-28(27(18)16-23)19-4-2-1-3-5-19/h6-11,14-16,19,25-26H,1-5,12-13,17H2,(H3,30,31)
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206n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity value against kallikrein


Bioorg Med Chem Lett 15: 93-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.026
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50191345
PNG
(CHEMBL3942944)
Show SMILES COC(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C32H33N5O5/c1-18-13-21-5-8-25(18)19(2)17-42-32(40)36-24-7-10-27(31(39)41-4)22(15-24)16-37(3)30(38)28(21)35-23-6-9-26-20(14-23)11-12-34-29(26)33/h5-15,19,28,35H,16-17H2,1-4H3,(H2,33,34)(H,36,40)/t19-,28+/s2
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260n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as release of AFC after 10 to 120 mins by spectrofluorimetric method


J Med Chem 59: 7125-37 (2016)

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


(Homo sapiens (Human))
BDBM50147088
PNG
(6-Carbamimidoyl-4-furan-3-yl-naphthalene-2-carboxy...)
Show SMILES NC(=N)c1ccc2cc(cc(-c3ccoc3)c2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H17N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-13H,(H3,23,24)(H,25,26)
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265n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity value against kallikrein


Bioorg Med Chem Lett 15: 93-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.026
More data for this
Ligand-Target Pair
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