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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Kallikrein 1' AND taxid = 9823   
Target
(Institution)
LigandTarget
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


(Sus scrofa)
BDBM50004610
PNG
(2-(2-{2-[2-(2-{[1-(2-Acetylamino-3-hydroxy-propion...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C38H60N12O11/c1-20(2)30(36(60)45-23(31(40)55)13-14-29(39)54)49-34(58)26(18-51)48-32(56)24(11-7-15-43-38(41)42)46-33(57)25(17-22-9-5-4-6-10-22)47-35(59)28-12-8-16-50(28)37(61)27(19-52)44-21(3)53/h4-6,9-10,20,23-28,30,51-52H,7-8,11-19H2,1-3H3,(H2,39,54)(H2,40,55)(H,44,53)(H,45,60)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H4,41,42,43)/t23-,24-,25-,26-,27-,28-,30-/m0/s1
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1.01E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004613
PNG
(1-(2-Acetylamino-3-hydroxy-propionyl)-pyrrolidine-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(N)=O
Show InChI InChI=1S/C33H52N10O9/c1-18(2)26(27(34)47)42-30(50)23(16-44)41-28(48)21(11-7-13-37-33(35)36)39-29(49)22(15-20-9-5-4-6-10-20)40-31(51)25-12-8-14-43(25)32(52)24(17-45)38-19(3)46/h4-6,9-10,18,21-26,44-45H,7-8,11-17H2,1-3H3,(H2,34,47)(H,38,46)(H,39,49)(H,40,51)(H,41,48)(H,42,50)(H4,35,36,37)/t21-,22-,23-,24-,25-,26-/m0/s1
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1.35E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004609
PNG
(2-{2-[2-(2-{2-[(1-Acetyl-pyrrolidine-2-carbonyl)-a...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C35H55N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,47H,7-8,11-18H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H4,38,39,40)/t22-,23-,24-,25-,26-,28-/m0/s1
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1.67E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004605
PNG
(1-(2-Acetylamino-3-hydroxy-propionyl)-pyrrolidine-...)
Show SMILES CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C28H43N9O8/c1-16(40)33-21(15-39)27(45)37-12-6-10-22(37)26(44)35-19(13-17-7-3-2-4-8-17)25(43)34-18(9-5-11-32-28(30)31)24(42)36-20(14-38)23(29)41/h2-4,7-8,18-22,38-39H,5-6,9-15H2,1H3,(H2,29,41)(H,33,40)(H,34,43)(H,35,44)(H,36,42)(H4,30,31,32)/t18-,19-,20-,21-,22-/m0/s1
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2.23E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004611
PNG
(2-(2-{2-[2-(2-Acetylamino-3-phenyl-propionylamino)...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C30H48N10O8/c1-16(2)24(29(48)37-19(25(32)44)11-12-23(31)43)40-28(47)22(15-41)39-26(45)20(10-7-13-35-30(33)34)38-27(46)21(36-17(3)42)14-18-8-5-4-6-9-18/h4-6,8-9,16,19-22,24,41H,7,10-15H2,1-3H3,(H2,31,43)(H2,32,44)(H,36,42)(H,37,48)(H,38,46)(H,39,45)(H,40,47)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
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2.30E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004607
PNG
(1-Acetyl-pyrrolidine-2-carboxylic acid (1-{1-[1-(1...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O
Show InChI InChI=1S/C30H47N9O7/c1-17(2)24(25(31)42)38-28(45)22(16-40)37-26(43)20(11-7-13-34-30(32)33)35-27(44)21(15-19-9-5-4-6-10-19)36-29(46)23-12-8-14-39(23)18(3)41/h4-6,9-10,17,20-24,40H,7-8,11-16H2,1-3H3,(H2,31,42)(H,35,44)(H,36,46)(H,37,43)(H,38,45)(H4,32,33,34)/t20-,21-,22-,23-,24-/m0/s1
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2.66E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004606
PNG
(2-(2-Acetylamino-3-phenyl-propionylamino)-5-guanid...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C25H40N8O6/c1-14(2)20(21(26)36)33-24(39)19(13-34)32-22(37)17(10-7-11-29-25(27)28)31-23(38)18(30-15(3)35)12-16-8-5-4-6-9-16/h4-6,8-9,14,17-20,34H,7,10-13H2,1-3H3,(H2,26,36)(H,30,35)(H,31,38)(H,32,37)(H,33,39)(H4,27,28,29)/t17-,18-,19-,20-/m0/s1
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4.79E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004614
PNG
(1-Acetyl-pyrrolidine-2-carboxylic acid {1-[1-(1-ca...)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C25H38N8O6/c1-15(35)33-12-6-10-20(33)24(39)31-18(13-16-7-3-2-4-8-16)23(38)30-17(9-5-11-29-25(27)28)22(37)32-19(14-34)21(26)36/h2-4,7-8,17-20,34H,5-6,9-14H2,1H3,(H2,26,36)(H,30,38)(H,31,39)(H,32,37)(H4,27,28,29)/t17-,18-,19-,20-/m0/s1
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5.78E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004604
PNG
(2-(2-Acetylamino-3-phenyl-propionylamino)-5-guanid...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C20H31N7O5/c1-12(29)25-15(10-13-6-3-2-4-7-13)19(32)26-14(8-5-9-24-20(22)23)18(31)27-16(11-28)17(21)30/h2-4,6-7,14-16,28H,5,8-11H2,1H3,(H2,21,30)(H,25,29)(H,26,32)(H,27,31)(H4,22,23,24)/t14-,15-,16-/m0/s1
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7.18E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004608
PNG
(2-{2-[2-(2-Acetylamino-5-guanidino-pentanoylamino)...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C21H39N9O7/c1-10(2)16(20(37)28-12(17(23)34)6-7-15(22)33)30-19(36)14(9-31)29-18(35)13(27-11(3)32)5-4-8-26-21(24)25/h10,12-14,16,31H,4-9H2,1-3H3,(H2,22,33)(H2,23,34)(H,27,32)(H,28,37)(H,29,35)(H,30,36)(H4,24,25,26)/t12-,13-,14-,16-/m0/s1
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9.50E+5n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair
Kallikrein 1


(Sus scrofa)
BDBM50004612
PNG
(1-(2-Acetylamino-3-hydroxy-propionyl)-pyrrolidine-...)
Show SMILES CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C25H38N8O6/c1-15(35)30-19(14-34)24(39)33-12-6-10-20(33)23(38)32-18(13-16-7-3-2-4-8-16)22(37)31-17(21(26)36)9-5-11-29-25(27)28/h2-4,7-8,17-20,34H,5-6,9-14H2,1H3,(H2,26,36)(H,30,35)(H,31,37)(H,32,38)(H4,27,28,29)/t17-,18-,19-,20-/m0/s1
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2.29E+6n/an/an/an/an/an/an/an/a



University Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-kallikrein


J Med Chem 35: 3094-102 (1992)

More data for this
Ligand-Target Pair