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Compile Data Set for Download or QSAR

Found 270 hits from Curacyte Chemistry GmbH   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Matriptase


(Homo sapiens (human))
BDBM23921
PNG
(3-amidinophenylalanine deriv., 63 | 3-amino-N-(3-{...)
Show SMILES NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CCCN=C(N)N)CC1
Show InChI InChI=1S/C28H41N9O4S/c29-12-9-25(38)35-22-7-2-8-23(18-22)42(40,41)36-24(17-20-4-1-6-21(16-20)26(30)31)27(39)37-14-10-19(11-15-37)5-3-13-34-28(32)33/h1-2,4,6-8,16,18-19,24,36H,3,5,9-15,17,29H2,(H3,30,31)(H,35,38)(H4,32,33,34)/t24-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23916
PNG
(3-amidinophenylalanine deriv., 12 | 3-amino-N-(3-{...)
Show SMILES NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CCN=C(N)N)CC1
Show InChI InChI=1S/C27H39N9O4S/c28-11-7-24(37)34-21-5-2-6-22(17-21)41(39,40)35-23(16-19-3-1-4-20(15-19)25(29)30)26(38)36-13-9-18(10-14-36)8-12-33-27(31)32/h1-6,15,17-18,23,35H,7-14,16,28H2,(H3,29,30)(H,34,37)(H4,31,32,33)/t23-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23918
PNG
(3-amidinophenylalanine deriv., 60 | 4-amino-N-(3-{...)
Show SMILES NCCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CCN)CC1
Show InChI InChI=1S/C27H39N7O4S/c28-12-3-8-25(35)32-22-6-2-7-23(18-22)39(37,38)33-24(17-20-4-1-5-21(16-20)26(30)31)27(36)34-14-10-19(9-13-29)11-15-34/h1-2,4-7,16,18-19,24,33H,3,8-15,17,28-29H2,(H3,30,31)(H,32,35)/t24-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23915
PNG
(3-amidinophenylalanine deriv., 58 | 3-carbamimidam...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(NC(=O)CCN=C(N)N)c1
Show InChI InChI=1S/C28H41N11O4S/c29-25(30)20-4-1-3-19(15-20)16-23(26(41)39-13-9-18(10-14-39)7-11-35-27(31)32)38-44(42,43)22-6-2-5-21(17-22)37-24(40)8-12-36-28(33)34/h1-6,15,17-18,23,38H,7-14,16H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23920
PNG
(3-amidinophenylalanine deriv., 62 | 3-amino-N-(3-{...)
Show SMILES NCCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
Show InChI InChI=1S/C27H39N7O4S/c28-12-3-5-19-10-14-34(15-11-19)27(36)24(17-20-4-1-6-21(16-20)26(30)31)33-39(37,38)23-8-2-7-22(18-23)32-25(35)9-13-29/h1-2,4,6-8,16,18-19,24,33H,3,5,9-15,17,28-29H2,(H3,30,31)(H,32,35)/t24-/m0/s1
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5n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23917
PNG
(3-amidinophenylalanine deriv., 59 | 3-amino-N-(3-{...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
Show InChI InChI=1S/C26H37N7O4S/c27-11-7-18-9-13-33(14-10-18)26(35)23(16-19-3-1-4-20(15-19)25(29)30)32-38(36,37)22-6-2-5-21(17-22)31-24(34)8-12-28/h1-6,15,17-18,23,32H,7-14,16,27-28H2,(H3,29,30)(H,31,34)/t23-/m0/s1
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6.60n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23913
PNG
(3-amidinophenylalanine deriv., 56 | 3-carbamimidam...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(NC(=O)CCN=C(N)N)cc1
Show InChI InChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
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8.70n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23911
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(Oc2ccccc2)nc1
Show InChI InChI=1S/C29H36N8O4S/c30-27(31)22-6-4-5-21(17-22)18-25(28(38)37-15-12-20(13-16-37)11-14-34-29(32)33)36-42(39,40)24-9-10-26(35-19-24)41-23-7-2-1-3-8-23/h1-10,17,19-20,25,36H,11-16,18H2,(H3,30,31)(H4,32,33,34)/t25-/m0/s1
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13n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23896
PNG
(3-amidinophenylalanine deriv., 40 | N-(2-carbamimi...)
Show SMILES NC(N)=NCCNC(=O)C1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C33H36N8O6S/c34-30(35)21-5-3-4-19(16-21)17-27(32(45)41-14-10-20(11-15-41)31(44)38-12-13-39-33(36)37)40-48(46,47)22-8-9-25-26(18-22)29(43)24-7-2-1-6-23(24)28(25)42/h1-9,16,18,20,27,40H,10-15,17H2,(H3,34,35)(H,38,44)(H4,36,37,39)/t27-/m0/s1
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13n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23887
PNG
(3-amidinophenylalanine deriv., 31 | 4-({4-[(2S)-3-...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C(N)=N
Show InChI InChI=1S/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)43-16-14-42(15-17-43)34(45)26-10-12-44(13-11-26)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1
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14 -10.7n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matriptase


(Homo sapiens (human))
BDBM23895
PNG
(3-amidinophenylalanine deriv., 39 | N-(2-aminoethy...)
Show SMILES NCCNC(=O)C1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C32H34N6O6S/c33-12-13-36-31(41)20-10-14-38(15-11-20)32(42)27(17-19-4-3-5-21(16-19)30(34)35)37-45(43,44)22-8-9-25-26(18-22)29(40)24-7-2-1-6-23(24)28(25)39/h1-9,16,18,20,27,37H,10-15,17,33H2,(H3,34,35)(H,36,41)/t27-/m0/s1
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21n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23900
PNG
(3-amidinophenylalanine deriv., 44 | 4-({1-[(2S)-3-...)
Show SMILES NC(=N)N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C33H46N8O4S/c34-30(35)27-8-4-5-23(21-27)22-29(38-46(44,45)28-11-9-25(10-12-28)24-6-2-1-3-7-24)32(43)39-15-13-26(14-16-39)31(42)40-17-19-41(20-18-40)33(36)37/h4-5,8-12,21,24,26,29,38H,1-3,6-7,13-20,22H2,(H3,34,35)(H3,36,37)/t29-/m0/s1
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26n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23914
PNG
(3-amidinophenylalanine deriv., 57 | 3-amino-N-(4-{...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(NC(=O)CCN)cc1
Show InChI InChI=1S/C26H37N7O4S/c27-12-8-18-10-14-33(15-11-18)26(35)23(17-19-2-1-3-20(16-19)25(29)30)32-38(36,37)22-6-4-21(5-7-22)31-24(34)9-13-28/h1-7,16,18,23,32H,8-15,17,27-28H2,(H3,29,30)(H,31,34)/t23-/m0/s1
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28n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23910
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C30H37N7O4S/c31-28(32)23-6-4-5-22(19-23)20-27(29(38)37-17-14-21(15-18-37)13-16-35-30(33)34)36-42(39,40)26-11-9-25(10-12-26)41-24-7-2-1-3-8-24/h1-12,19,21,27,36H,13-18,20H2,(H3,31,32)(H4,33,34,35)/t27-/m0/s1
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38n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23907
PNG
(3-[(2S)-3-[4-(3-carbamimidamidopropyl)piperidin-1-...)
Show SMILES NC(N)=NCCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H37N7O3S/c30-27(31)24-9-3-5-21(17-24)18-26(28(37)36-15-12-20(13-16-36)6-4-14-34-29(32)33)35-40(38,39)25-11-10-22-7-1-2-8-23(22)19-25/h1-3,5,7-11,17,19-20,26,35H,4,6,12-16,18H2,(H3,30,31)(H4,32,33,34)/t26-/m0/s1
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42n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23877
PNG
(3-[(2S)-2-(anthracene-2-sulfonamido)-3-[4-(3-carba...)
Show SMILES NC(N)=NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1
Show InChI InChI=1S/C32H36N8O4S/c33-30(34)25-7-3-4-21(16-25)17-28(31(42)40-14-12-39(13-15-40)29(41)10-11-37-32(35)36)38-45(43,44)27-9-8-24-18-22-5-1-2-6-23(22)19-26(24)20-27/h1-9,16,18-20,28,38H,10-15,17H2,(H3,33,34)(H4,35,36,37)/t28-/m0/s1
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44 -10.0n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23909
PNG
(3-amidinophenylalanine deriv., 52 | 4-{1-[(2S)-3-(...)
Show SMILES NC(=N)N1CCC(CC1)C1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H39N7O3S/c32-29(33)26-7-3-4-21(18-26)19-28(36-42(40,41)27-9-8-22-5-1-2-6-25(22)20-27)30(39)37-14-10-23(11-15-37)24-12-16-38(17-13-24)31(34)35/h1-9,18,20,23-24,28,36H,10-17,19H2,(H3,32,33)(H3,34,35)/t28-/m0/s1
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45n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23902
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1
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46n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23890
PNG
(3-amidinophenylalanine deriv., 34 | 4-({4-[(2S)-3-...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCN(CC1)C(=O)C1CCN(CC1)C(N)=N
Show InChI InChI=1S/C37H56N8O4S/c1-23(2)29-21-30(24(3)4)33(31(22-29)25(5)6)50(48,49)42-32(20-26-9-7-10-28(19-26)34(38)39)36(47)44-14-8-13-43(17-18-44)35(46)27-11-15-45(16-12-27)37(40)41/h7,9-10,19,21-25,27,32,42H,8,11-18,20H2,1-6H3,(H3,38,39)(H3,40,41)/t32-/m0/s1
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50 -9.95n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM23904
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C30H43N7O3S/c31-28(32)25-8-4-5-22(19-25)20-27(29(38)37-17-14-21(15-18-37)13-16-35-30(33)34)36-41(39,40)26-11-9-24(10-12-26)23-6-2-1-3-7-23/h4-5,8-12,19,21,23,27,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t27-/m0/s1
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51n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23876
PNG
(3-[(2S)-3-[4-(3-carbamimidamidopropanoyl)piperazin...)
Show SMILES NC(N)=NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C32H34N8O6S/c33-30(34)20-5-3-4-19(16-20)17-26(31(44)40-14-12-39(13-15-40)27(41)10-11-37-32(35)36)38-47(45,46)21-8-9-24-25(18-21)29(43)23-7-2-1-6-22(23)28(24)42/h1-9,16,18,26,38H,10-15,17H2,(H3,33,34)(H4,35,36,37)/t26-/m0/s1
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53 -9.92n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23912
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(Cc2ccncc2)cc1
Show InChI InChI=1S/C30H38N8O3S/c31-28(32)25-3-1-2-24(19-25)20-27(29(39)38-16-11-21(12-17-38)10-15-36-30(33)34)37-42(40,41)26-6-4-22(5-7-26)18-23-8-13-35-14-9-23/h1-9,13-14,19,21,27,37H,10-12,15-18,20H2,(H3,31,32)(H4,33,34,36)/t27-/m0/s1
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53n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thrombin


(Bos taurus (Bovine))
BDBM23892
PNG
(3-[(2S)-2-[(9,10-dioxo-9,10-dihydroanthracene-2-)s...)
Show SMILES CCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C31H31N5O6S/c1-2-27(37)35-12-14-36(15-13-35)31(40)26(17-19-6-5-7-20(16-19)30(32)33)34-43(41,42)21-10-11-24-25(18-21)29(39)23-9-4-3-8-22(23)28(24)38/h3-11,16,18,26,34H,2,12-15,17H2,1H3,(H3,32,33)/t26-/m0/s1
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54n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23867
PNG
(3-[(2S)-3-[4-(3-carbamimidamidopropanoyl)piperazin...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCN=C(N)N
Show InChI InChI=1S/C33H50N8O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)46(44,45)39-28(17-23-8-7-9-24(16-23)31(34)35)32(43)41-14-12-40(13-15-41)29(42)10-11-38-33(36)37/h7-9,16,18-22,28,39H,10-15,17H2,1-6H3,(H3,34,35)(H4,36,37,38)/t28-/m0/s1
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57 -9.88n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23888
PNG
(3-amidinophenylalanine deriv., 32 | 4-({4-[(2S)-3-...)
Show SMILES NC(=N)N1CCC(CC1)C(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C33H40N8O4S/c34-30(35)27-8-4-5-23(21-27)22-29(38-46(44,45)28-11-9-25(10-12-28)24-6-2-1-3-7-24)32(43)40-19-17-39(18-20-40)31(42)26-13-15-41(16-14-26)33(36)37/h1-12,21,26,29,38H,13-20,22H2,(H3,34,35)(H3,36,37)/t29-/m0/s1
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61 -9.84n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23870
PNG
(3-[(2S)-3-[4-(4-carbamimidamidobutanoyl)piperazin-...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCCN=C(N)N
Show InChI InChI=1S/C34H52N8O4S/c1-21(2)26-19-27(22(3)4)31(28(20-26)23(5)6)47(45,46)40-29(18-24-9-7-10-25(17-24)32(35)36)33(44)42-15-13-41(14-16-42)30(43)11-8-12-39-34(37)38/h7,9-10,17,19-23,29,40H,8,11-16,18H2,1-6H3,(H3,35,36)(H4,37,38,39)/t29-/m0/s1
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61 -9.84n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23874
PNG
(3-[(2S)-3-[4-(3-carbamimidamidopropanoyl)-1,4-diaz...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCN(CC1)C(=O)CCN=C(N)N
Show InChI InChI=1S/C34H52N8O4S/c1-21(2)26-19-27(22(3)4)31(28(20-26)23(5)6)47(45,46)40-29(18-24-9-7-10-25(17-24)32(35)36)33(44)42-14-8-13-41(15-16-42)30(43)11-12-39-34(37)38/h7,9-10,17,19-23,29,40H,8,11-16,18H2,1-6H3,(H3,35,36)(H4,37,38,39)/t29-/m0/s1
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65 -9.80n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23903
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C28H35N7O3S/c29-26(30)22-8-3-5-20(17-22)18-24(27(36)35-15-12-19(13-16-35)11-14-33-28(31)32)34-39(37,38)25-10-4-7-21-6-1-2-9-23(21)25/h1-10,17,19,24,34H,11-16,18H2,(H3,29,30)(H4,31,32,33)/t24-/m0/s1
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72n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23919
PNG
(2-amino-N-(3-{[(2S)-1-[4-(2-aminoethyl)piperidin-1...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(NC(=O)CN)c1
Show InChI InChI=1S/C25H35N7O4S/c26-10-7-17-8-11-32(12-9-17)25(34)22(14-18-3-1-4-19(13-18)24(28)29)31-37(35,36)21-6-2-5-20(15-21)30-23(33)16-27/h1-6,13,15,17,22,31H,7-12,14,16,26-27H2,(H3,28,29)(H,30,33)/t22-/m0/s1
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75n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23898
PNG
(3-amidinophenylalanine deriv., 42 | 4-({1-[(2S)-3-...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CC1)C(=O)N1CCN(CC1)C(N)=N
Show InChI InChI=1S/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)42-12-10-26(11-13-42)34(45)43-14-16-44(17-15-43)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1
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84n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23904
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C30H43N7O3S/c31-28(32)25-8-4-5-22(19-25)20-27(29(38)37-17-14-21(15-18-37)13-16-35-30(33)34)36-41(39,40)26-11-9-24(10-12-26)23-6-2-1-3-7-23/h4-5,8-12,19,21,23,27,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t27-/m0/s1
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88n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23905
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CCN=C(N)N)CC1
Show InChI InChI=1S/C33H51N7O3S/c1-20(2)26-18-27(21(3)4)30(28(19-26)22(5)6)44(42,43)39-29(17-24-8-7-9-25(16-24)31(34)35)32(41)40-14-11-23(12-15-40)10-13-38-33(36)37/h7-9,16,18-23,29,39H,10-15,17H2,1-6H3,(H3,34,35)(H4,36,37,38)/t29-/m0/s1
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89n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23878
PNG
(3-[(2S)-3-[4-(3-carbamimidamidopropanoyl)piperazin...)
Show SMILES NC(N)=NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C30H42N8O4S/c31-28(32)24-8-4-5-21(19-24)20-26(29(40)38-17-15-37(16-18-38)27(39)13-14-35-30(33)34)36-43(41,42)25-11-9-23(10-12-25)22-6-2-1-3-7-22/h4-5,8-12,19,22,26,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t26-/m0/s1
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89 -9.61n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23875
PNG
(3-[(2S)-3-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCN(CC1)C(=O)CCN
Show InChI InChI=1S/C33H50N6O4S/c1-21(2)26-19-27(22(3)4)31(28(20-26)23(5)6)44(42,43)37-29(18-24-9-7-10-25(17-24)32(35)36)33(41)39-14-8-13-38(15-16-39)30(40)11-12-34/h7,9-10,17,19-23,29,37H,8,11-16,18,34H2,1-6H3,(H3,35,36)/t29-/m0/s1
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96 -9.57n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM23911
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(Oc2ccccc2)nc1
Show InChI InChI=1S/C29H36N8O4S/c30-27(31)22-6-4-5-21(17-22)18-25(28(38)37-15-12-20(13-16-37)11-14-34-29(32)33)36-42(39,40)24-9-10-26(35-19-24)41-23-7-2-1-3-8-23/h1-10,17,19-20,25,36H,11-16,18H2,(H3,30,31)(H4,32,33,34)/t25-/m0/s1
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99n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23897
PNG
(3-[(2S)-3-oxo-3-[4-(piperazin-1-ylcarbonyl)piperid...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CC1)C(=O)N1CCNCC1
Show InChI InChI=1S/C35H52N6O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)46(44,45)39-31(19-25-8-7-9-27(18-25)33(36)37)35(43)40-14-10-26(11-15-40)34(42)41-16-12-38-13-17-41/h7-9,18,20-24,26,31,38-39H,10-17,19H2,1-6H3,(H3,36,37)/t31-/m0/s1
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100n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23886
PNG
(3-[(2S)-3-oxo-3-[4-(piperidin-4-ylcarbonyl)piperaz...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(=O)C1CCNCC1
Show InChI InChI=1S/C35H52N6O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)46(44,45)39-31(19-25-8-7-9-27(18-25)33(36)37)35(43)41-16-14-40(15-17-41)34(42)26-10-12-38-13-11-26/h7-9,18,20-24,26,31,38-39H,10-17,19H2,1-6H3,(H3,36,37)/t31-/m0/s1
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100 -9.54n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23901
PNG
(3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naph...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H33N5O3S/c28-13-10-19-11-14-32(15-12-19)27(33)25(17-20-4-3-7-23(16-20)26(29)30)31-36(34,35)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,31H,10-15,17,28H2,(H3,29,30)/t25-/m0/s1
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110n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thrombin


(Bos taurus (Bovine))
BDBM23902
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1
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110n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM23878
PNG
(3-[(2S)-3-[4-(3-carbamimidamidopropanoyl)piperazin...)
Show SMILES NC(N)=NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C30H42N8O4S/c31-28(32)24-8-4-5-21(19-24)20-26(29(40)38-17-15-37(16-18-38)27(39)13-14-35-30(33)34)36-43(41,42)25-11-9-23(10-12-25)22-6-2-1-3-7-22/h4-5,8-12,19,22,26,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t26-/m0/s1
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120n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23908
PNG
(3-[(2S)-2-(naphthalene-2-sulfonamido)-3-oxo-3-[4-(...)
Show SMILES NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CC2)C2CCNCC2)c1
Show InChI InChI=1S/C30H37N5O3S/c31-29(32)26-7-3-4-21(18-26)19-28(30(36)35-16-12-24(13-17-35)23-10-14-33-15-11-23)34-39(37,38)27-9-8-22-5-1-2-6-25(22)20-27/h1-9,18,20,23-24,28,33-34H,10-17,19H2,(H3,31,32)/t28-/m0/s1
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120n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matriptase


(Homo sapiens (human))
BDBM23889
PNG
(3-[(2S)-3-oxo-3-[4-(piperidin-4-ylcarbonyl)-1,4-di...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCCN(CC1)C(=O)C1CCNCC1
Show InChI InChI=1S/C36H54N6O4S/c1-23(2)29-21-30(24(3)4)33(31(22-29)25(5)6)47(45,46)40-32(20-26-9-7-10-28(19-26)34(37)38)36(44)42-16-8-15-41(17-18-42)35(43)27-11-13-39-14-12-27/h7,9-10,19,21-25,27,32,39-40H,8,11-18,20H2,1-6H3,(H3,37,38)/t32-/m0/s1
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130 -9.39n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23871
PNG
(3-[(2S)-3-[4-(4-aminobutanoyl)piperazin-1-yl]-3-ox...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCCN
Show InChI InChI=1S/C33H50N6O4S/c1-21(2)26-19-27(22(3)4)31(28(20-26)23(5)6)44(42,43)37-29(18-24-9-7-10-25(17-24)32(35)36)33(41)39-15-13-38(14-16-39)30(40)11-8-12-34/h7,9-10,17,19-23,29,37H,8,11-16,18,34H2,1-6H3,(H3,35,36)/t29-/m0/s1
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140 -9.34n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23894
PNG
(3-amidinophenylalanine deriv., 38 | N-(2-carbamimi...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CC1)C(=O)NCCN=C(N)N
Show InChI InChI=1S/C34H52N8O4S/c1-20(2)26-18-27(21(3)4)30(28(19-26)22(5)6)47(45,46)41-29(17-23-8-7-9-25(16-23)31(35)36)33(44)42-14-10-24(11-15-42)32(43)39-12-13-40-34(37)38/h7-9,16,18-22,24,29,41H,10-15,17H2,1-6H3,(H3,35,36)(H,39,43)(H4,37,38,40)/t29-/m0/s1
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140n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23906
PNG
(3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(nap...)
Show SMILES NCCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H35N5O3S/c29-14-4-6-20-12-15-33(16-13-20)28(34)26(18-21-5-3-9-24(17-21)27(30)31)32-37(35,36)25-11-10-22-7-1-2-8-23(22)19-25/h1-3,5,7-11,17,19-20,26,32H,4,6,12-16,18,29H2,(H3,30,31)/t26-/m0/s1
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160n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thrombin


(Bos taurus (Bovine))
BDBM23899
PNG
(3-[(2S)-2-[(4-cyclohexylbenzene)sulfonamido]-3-oxo...)
Show SMILES NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(cc2)C2CCCCC2)C(=O)N2CCC(CC2)C(=O)N2CCNCC2)c1
Show InChI InChI=1S/C32H44N6O4S/c33-30(34)27-8-4-5-23(21-27)22-29(32(40)37-17-13-26(14-18-37)31(39)38-19-15-35-16-20-38)36-43(41,42)28-11-9-25(10-12-28)24-6-2-1-3-7-24/h4-5,8-12,21,24,26,29,35-36H,1-3,6-7,13-20,22H2,(H3,33,34)/t29-/m0/s1
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170n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM23907
PNG
(3-[(2S)-3-[4-(3-carbamimidamidopropyl)piperidin-1-...)
Show SMILES NC(N)=NCCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H37N7O3S/c30-27(31)24-9-3-5-21(17-24)18-26(28(37)36-15-12-20(13-16-36)6-4-14-34-29(32)33)35-40(38,39)25-11-10-22-7-1-2-8-23(22)19-25/h1-3,5,7-11,17,19-20,26,35H,4,6,12-16,18H2,(H3,30,31)(H4,32,33,34)/t26-/m0/s1
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170n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM23869
PNG
(3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-o...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCN
Show InChI InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1
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170 -9.23n/an/an/an/an/a8.025



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM23903
PNG
(3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-y...)
Show SMILES NC(N)=NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C28H35N7O3S/c29-26(30)22-8-3-5-20(17-22)18-24(27(36)35-15-12-19(13-16-35)11-14-33-28(31)32)34-39(37,38)25-10-4-7-21-6-1-2-9-23(21)25/h1-10,17,19,24,34H,11-16,18H2,(H3,29,30)(H4,31,32,33)/t24-/m0/s1
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190n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM23873
PNG
(3-amidinophenylalanine deriv., 17 | 3-{3-[4-(2-ami...)
Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CN
Show InChI InChI=1S/C31H46N6O4S/c1-19(2)24-16-25(20(3)4)29(26(17-24)21(5)6)42(40,41)35-27(15-22-8-7-9-23(14-22)30(33)34)31(39)37-12-10-36(11-13-37)28(38)18-32/h7-9,14,16-17,19-21,27,35H,10-13,15,18,32H2,1-6H3,(H3,33,34)
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200n/an/an/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
The measurements were carried out on a microplate reader. Two concentrations of the substrate and five concentrations of the inhibitor were used. Af...


J Med Chem 49: 4116-26 (2006)


Article DOI: 10.1021/jm051272l
BindingDB Entry DOI: 10.7270/Q21C1V64
More data for this
Ligand-Target Pair
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