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PubMed code 10091673

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50074918
PNG
(((R)-2,2-Dimethyl-1-{(S)-2-phenyl-1-[3,3,3-trifluo...)
Show SMILES CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F |TLB:12:13:17:11.10.16,THB:14:15:10:13.18.12,14:13:10:15.17.16,12:11:17:13.18.14|
Show InChI InChI=1S/C37H47F3N6O5/c1-35(2,3)29(46-34(50)51-36-18-23-13-24(19-36)15-25(14-23)20-36)32(49)45-28(17-21-7-5-4-6-8-21)31(48)44-27(30(47)37(38,39)40)16-22-9-11-26(12-10-22)43-33(41)42/h4-12,23-25,27-29H,13-20H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)(H4,41,42,43)/p+1/t23?,24?,25?,27?,28-,29-,36?/m0/s1
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2n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human plasma Kallikrein (PK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50074920
PNG
(((R)-3-Phenyl-1-{(S)-2-phenyl-1-[3,3,3-trifluoro-1...)
Show SMILES NC(=[NH2+])Nc1ccc(CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)C(F)(F)F)cc1 |TLB:44:43:46:39.38.40,44:39:46:43.45.42,40:41:45:39.38.44,THB:40:39:45:41.46.42|
Show InChI InChI=1S/C41H47F3N6O5/c42-41(43,44)35(51)33(20-27-11-14-31(15-12-27)47-38(45)46)48-37(53)34(21-26-9-5-2-6-10-26)49-36(52)32(16-13-25-7-3-1-4-8-25)50-39(54)55-40-22-28-17-29(23-40)19-30(18-28)24-40/h1-12,14-15,28-30,32-34H,13,16-24H2,(H,48,53)(H,49,52)(H,50,54)(H4,45,46,47)/p+1/t28?,29?,30?,32-,33?,34+,40?/m1/s1
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4n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human plasma Kallikrein (PK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50074915
PNG
(((R)-2-Methyl-1-{(S)-2-phenyl-1-[3,3,3-trifluoro-1...)
Show SMILES CC(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F |TLB:15:14:17:10.9.11,15:10:17:14.16.13,11:12:16:10.9.15,THB:11:10:16:12.17.13|
Show InChI InChI=1S/C36H45F3N6O5/c1-20(2)29(45-34(49)50-35-17-23-12-24(18-35)14-25(13-23)19-35)32(48)44-28(16-21-6-4-3-5-7-21)31(47)43-27(30(46)36(37,38)39)15-22-8-10-26(11-9-22)42-33(40)41/h3-11,20,23-25,27-29H,12-19H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)(H4,40,41,42)/p+1/t23?,24?,25?,27?,28-,29+,35?/m0/s1
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5n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human plasma Kallikrein (PK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50074917
PNG
(Morpholine-4-carboxylic acid ((R)-2,2-dimethyl-1-{...)
Show SMILES CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C31H40F3N7O5/c1-30(2,3)24(40-29(45)41-13-15-46-16-14-41)27(44)39-23(18-19-7-5-4-6-8-19)26(43)38-22(25(42)31(32,33)34)17-20-9-11-21(12-10-20)37-28(35)36/h4-12,22-24H,13-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)(H4,35,36,37)/p+1/t22?,23-,24-/m0/s1
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28n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human plasma Kallikrein (PK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasmin


(Rattus norvegicus)
BDBM50074920
PNG
(((R)-3-Phenyl-1-{(S)-2-phenyl-1-[3,3,3-trifluoro-1...)
Show SMILES NC(=[NH2+])Nc1ccc(CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)C(F)(F)F)cc1 |TLB:44:43:46:39.38.40,44:39:46:43.45.42,40:41:45:39.38.44,THB:40:39:45:41.46.42|
Show InChI InChI=1S/C41H47F3N6O5/c42-41(43,44)35(51)33(20-27-11-14-31(15-12-27)47-38(45)46)48-37(53)34(21-26-9-5-2-6-10-26)49-36(52)32(16-13-25-7-3-1-4-8-25)50-39(54)55-40-22-28-17-29(23-40)19-30(18-28)24-40/h1-12,14-15,28-30,32-34H,13,16-24H2,(H,48,53)(H,49,52)(H,50,54)(H4,45,46,47)/p+1/t28?,29?,30?,32-,33?,34+,40?/m1/s1
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40n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Plasmin (HP)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasmin


(Rattus norvegicus)
BDBM50074921
PNG
([(R)-1-({(S)-Naphthalen-2-yl-[3,3,3-trifluoro-1-(4...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1
Show InChI InChI=1S/C37H39F3N6O5/c1-36(2,3)51-35(50)45-29(20-22-9-5-4-6-10-22)32(48)46-30(26-16-15-24-11-7-8-12-25(24)21-26)33(49)44-28(31(47)37(38,39)40)19-23-13-17-27(18-14-23)43-34(41)42/h4-18,21,28-30H,19-20H2,1-3H3,(H,44,49)(H,45,50)(H,46,48)(H4,41,42,43)/p+1/t28?,29-,30+/m1/s1
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60n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Plasmin (HP)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasmin


(Rattus norvegicus)
BDBM50074915
PNG
(((R)-2-Methyl-1-{(S)-2-phenyl-1-[3,3,3-trifluoro-1...)
Show SMILES CC(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F |TLB:15:14:17:10.9.11,15:10:17:14.16.13,11:12:16:10.9.15,THB:11:10:16:12.17.13|
Show InChI InChI=1S/C36H45F3N6O5/c1-20(2)29(45-34(49)50-35-17-23-12-24(18-35)14-25(13-23)19-35)32(48)44-28(16-21-6-4-3-5-7-21)31(47)43-27(30(46)36(37,38)39)15-22-8-10-26(11-9-22)42-33(40)41/h3-11,20,23-25,27-29H,12-19H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)(H4,40,41,42)/p+1/t23?,24?,25?,27?,28-,29+,35?/m0/s1
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80n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Plasmin (HP)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50074921
PNG
([(R)-1-({(S)-Naphthalen-2-yl-[3,3,3-trifluoro-1-(4...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1
Show InChI InChI=1S/C37H39F3N6O5/c1-36(2,3)51-35(50)45-29(20-22-9-5-4-6-10-22)32(48)46-30(26-16-15-24-11-7-8-12-25(24)21-26)33(49)44-28(31(47)37(38,39)40)19-23-13-17-27(18-14-23)43-34(41)42/h4-18,21,28-30H,19-20H2,1-3H3,(H,44,49)(H,45,50)(H,46,48)(H4,41,42,43)/p+1/t28?,29-,30+/m1/s1
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89n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human plasma Kallikrein (PK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasmin


(Rattus norvegicus)
BDBM50074918
PNG
(((R)-2,2-Dimethyl-1-{(S)-2-phenyl-1-[3,3,3-trifluo...)
Show SMILES CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F |TLB:12:13:17:11.10.16,THB:14:15:10:13.18.12,14:13:10:15.17.16,12:11:17:13.18.14|
Show InChI InChI=1S/C37H47F3N6O5/c1-35(2,3)29(46-34(50)51-36-18-23-13-24(19-36)15-25(14-23)20-36)32(49)45-28(17-21-7-5-4-6-8-21)31(48)44-27(30(47)37(38,39)40)16-22-9-11-26(12-10-22)43-33(41)42/h4-12,23-25,27-29H,13-20H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)(H4,41,42,43)/p+1/t23?,24?,25?,27?,28-,29-,36?/m0/s1
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120n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Plasmin (HP)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50074916
PNG
([(R)-2,2-Dimethyl-1-({(S)-naphthalen-2-yl-[3,3,3-t...)
Show SMILES CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1 |TLB:12:13:17:11.10.16,16:11:18:15.17.14,16:15:18:11.10.12,THB:12:11:17:13.18.14|
Show InChI InChI=1S/C40H47F3N6O5/c1-38(2,3)32(49-37(53)54-39-19-23-14-24(20-39)16-25(15-23)21-39)35(52)48-31(28-11-10-26-6-4-5-7-27(26)18-28)34(51)47-30(33(50)40(41,42)43)17-22-8-12-29(13-9-22)46-36(44)45/h4-13,18,23-25,30-32H,14-17,19-21H2,1-3H3,(H,47,51)(H,48,52)(H,49,53)(H4,44,45,46)/p+1/t23?,24?,25?,30?,31-,32-,39?/m0/s1
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500n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human plasma Kallikrein (PK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasmin


(Rattus norvegicus)
BDBM50074916
PNG
([(R)-2,2-Dimethyl-1-({(S)-naphthalen-2-yl-[3,3,3-t...)
Show SMILES CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1 |TLB:12:13:17:11.10.16,16:11:18:15.17.14,16:15:18:11.10.12,THB:12:11:17:13.18.14|
Show InChI InChI=1S/C40H47F3N6O5/c1-38(2,3)32(49-37(53)54-39-19-23-14-24(20-39)16-25(15-23)21-39)35(52)48-31(28-11-10-26-6-4-5-7-27(26)18-28)34(51)47-30(33(50)40(41,42)43)17-22-8-12-29(13-9-22)46-36(44)45/h4-13,18,23-25,30-32H,14-17,19-21H2,1-3H3,(H,47,51)(H,48,52)(H,49,53)(H4,44,45,46)/p+1/t23?,24?,25?,30?,31-,32-,39?/m0/s1
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500n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Plasmin (HP)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasmin


(Rattus norvegicus)
BDBM50074917
PNG
(Morpholine-4-carboxylic acid ((R)-2,2-dimethyl-1-{...)
Show SMILES CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C31H40F3N7O5/c1-30(2,3)24(40-29(45)41-13-15-46-16-14-41)27(44)39-23(18-19-7-5-4-6-8-19)26(43)38-22(25(42)31(32,33)34)17-20-9-11-21(12-10-20)37-28(35)36/h4-12,22-24H,13-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)(H4,35,36,37)/p+1/t22?,23-,24-/m0/s1
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560n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Plasmin (HP)


Bioorg Med Chem Lett 9: 301-6 (1999)

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


(Homo sapiens (Human))
BDBM50074920
PNG
(((R)-3-Phenyl-1-{(S)-2-phenyl-1-[3,3,3-trifluoro-1...)
Show SMILES NC(=[NH2+])Nc1ccc(CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)C(F)(F)F)cc1 |TLB:44:43:46:39.38.40,44:39:46:43.45.42,40:41:45:39.38.44,THB:40:39:45:41.46.42|
Show InChI InChI=1S/C41H47F3N6O5/c42-41(43,44)35(51)33(20-27-11-14-31(15-12-27)47-38(45)46)48-37(53)34(21-26-9-5-2-6-10-26)49-36(52)32(16-13-25-7-3-1-4-8-25)50-39(54)55-40-22-28-17-29(23-40)19-30(18-28)24-40/h1-12,14-15,28-30,32-34H,13,16-24H2,(H,48,53)(H,49,52)(H,50,54)(H4,45,46,47)/p+1/t28?,29?,30?,32-,33?,34+,40?/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Tissue Kallikrein (TK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50074919
PNG
(Morpholine-4-carboxylic acid [(R)-2,2-dimethyl-1-(...)
Show SMILES CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)NCC(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C24H34F3N7O5/c1-23(2,3)18(33-22(38)34-8-10-39-11-9-34)20(37)30-13-17(35)32-16(19(36)24(25,26)27)12-14-4-6-15(7-5-14)31-21(28)29/h4-7,16,18H,8-13H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)(H4,28,29,31)/p+1/t16?,18-/m0/s1
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1.55E+4n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human plasma Kallikrein (PK)


Bioorg Med Chem Lett 9: 301-6 (1999)

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


(Homo sapiens (Human))
BDBM50074918
PNG
(((R)-2,2-Dimethyl-1-{(S)-2-phenyl-1-[3,3,3-trifluo...)
Show SMILES CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F |TLB:12:13:17:11.10.16,THB:14:15:10:13.18.12,14:13:10:15.17.16,12:11:17:13.18.14|
Show InChI InChI=1S/C37H47F3N6O5/c1-35(2,3)29(46-34(50)51-36-18-23-13-24(19-36)15-25(14-23)20-36)32(49)45-28(17-21-7-5-4-6-8-21)31(48)44-27(30(47)37(38,39)40)16-22-9-11-26(12-10-22)43-33(41)42/h4-12,23-25,27-29H,13-20H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)(H4,41,42,43)/p+1/t23?,24?,25?,27?,28-,29-,36?/m0/s1
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UniChem
PubMed
4.73E+4n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Tissue Kallikrein (TK)


Bioorg Med Chem Lett 9: 301-6 (1999)

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


(Homo sapiens (Human))
BDBM50074916
PNG
([(R)-2,2-Dimethyl-1-({(S)-naphthalen-2-yl-[3,3,3-t...)
Show SMILES CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1 |TLB:12:13:17:11.10.16,16:11:18:15.17.14,16:15:18:11.10.12,THB:12:11:17:13.18.14|
Show InChI InChI=1S/C40H47F3N6O5/c1-38(2,3)32(49-37(53)54-39-19-23-14-24(20-39)16-25(15-23)21-39)35(52)48-31(28-11-10-26-6-4-5-7-27(26)18-28)34(51)47-30(33(50)40(41,42)43)17-22-8-12-29(13-9-22)46-36(44)45/h4-13,18,23-25,30-32H,14-17,19-21H2,1-3H3,(H,47,51)(H,48,52)(H,49,53)(H4,44,45,46)/p+1/t23?,24?,25?,30?,31-,32-,39?/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Tissue Kallikrein (TK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
Plasmin


(Rattus norvegicus)
BDBM50074919
PNG
(Morpholine-4-carboxylic acid [(R)-2,2-dimethyl-1-(...)
Show SMILES CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)NCC(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C24H34F3N7O5/c1-23(2,3)18(33-22(38)34-8-10-39-11-9-34)20(37)30-13-17(35)32-16(19(36)24(25,26)27)12-14-4-6-15(7-5-14)31-21(28)29/h4-7,16,18H,8-13H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)(H4,28,29,31)/p+1/t16?,18-/m0/s1
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1.10E+5n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Plasmin (HP)


Bioorg Med Chem Lett 9: 301-6 (1999)

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


(Homo sapiens (Human))
BDBM50074919
PNG
(Morpholine-4-carboxylic acid [(R)-2,2-dimethyl-1-(...)
Show SMILES CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)NCC(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C24H34F3N7O5/c1-23(2,3)18(33-22(38)34-8-10-39-11-9-34)20(37)30-13-17(35)32-16(19(36)24(25,26)27)12-14-4-6-15(7-5-14)31-21(28)29/h4-7,16,18H,8-13H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)(H4,28,29,31)/p+1/t16?,18-/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Tissue Kallikrein (TK)


Bioorg Med Chem Lett 9: 301-6 (1999)

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


(Homo sapiens (Human))
BDBM50074915
PNG
(((R)-2-Methyl-1-{(S)-2-phenyl-1-[3,3,3-trifluoro-1...)
Show SMILES CC(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F |TLB:15:14:17:10.9.11,15:10:17:14.16.13,11:12:16:10.9.15,THB:11:10:16:12.17.13|
Show InChI InChI=1S/C36H45F3N6O5/c1-20(2)29(45-34(49)50-35-17-23-12-24(18-35)14-25(13-23)19-35)32(48)44-28(16-21-6-4-3-5-7-21)31(47)43-27(30(46)36(37,38)39)15-22-8-10-26(11-9-22)42-33(40)41/h3-11,20,23-25,27-29H,12-19H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)(H4,40,41,42)/p+1/t23?,24?,25?,27?,28-,29+,35?/m0/s1
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1.91E+5n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Tissue Kallikrein (TK)


Bioorg Med Chem Lett 9: 301-6 (1999)

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


(Homo sapiens (Human))
BDBM50074921
PNG
([(R)-1-({(S)-Naphthalen-2-yl-[3,3,3-trifluoro-1-(4...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1
Show InChI InChI=1S/C37H39F3N6O5/c1-36(2,3)51-35(50)45-29(20-22-9-5-4-6-10-22)32(48)46-30(26-16-15-24-11-7-8-12-25(24)21-26)33(49)44-28(31(47)37(38,39)40)19-23-13-17-27(18-14-23)43-34(41)42/h4-18,21,28-30H,19-20H2,1-3H3,(H,44,49)(H,45,50)(H,46,48)(H4,41,42,43)/p+1/t28?,29-,30+/m1/s1
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2.23E+5n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Tissue Kallikrein (TK)


Bioorg Med Chem Lett 9: 301-6 (1999)

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


(Homo sapiens (Human))
BDBM50074917
PNG
(Morpholine-4-carboxylic acid ((R)-2,2-dimethyl-1-{...)
Show SMILES CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C31H40F3N7O5/c1-30(2,3)24(40-29(45)41-13-15-46-16-14-41)27(44)39-23(18-19-7-5-4-6-8-19)26(43)38-22(25(42)31(32,33)34)17-20-9-11-21(12-10-20)37-28(35)36/h4-12,22-24H,13-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)(H4,35,36,37)/p+1/t22?,23-,24-/m0/s1
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>2.50E+6n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against Tissue Kallikrein (TK)


Bioorg Med Chem Lett 9: 301-6 (1999)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%