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PubMed code 15522303

Compile data set for download or QSAR
Found 73 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
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14152
PNG
(6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-C...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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14n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14150
PNG
(APC-11417 | CA-12 | CRA-11417 | {amino[6-fluoro-2-...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16FN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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16n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3c(-[#8])c2-[#8])cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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17n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14350
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1[O-] |r|
Show InChI InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
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30n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14142
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-phe...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
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33n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3c(-[#8])c2-[#8])cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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41n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM14142
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-phe...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
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85n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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100n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14148
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES CC(C)COc1cccc(-c2nc3cc(F)c(cc3[nH]2)C(N)=[NH2+])c1[O-]
Show InChI InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
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150n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14145
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2...)
Show SMILES CC(C)COc1cccc(-c2nc3ccc(cc3[nH]2)C(N)=[NH2+])c1[O-]
Show InChI InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
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190n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14144
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2...)
Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cccc(OC2CCCC2)c1[O-]
Show InChI InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
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190n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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200n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14169
PNG
(4-Iodobenzo[b]thiophene-2-carboxamidine | APC-6860...)
Show SMILES NC(=[NH2+])c1cc2c(I)cccc2s1
Show InChI InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
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250n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3c(-[#8])c2-[#8])cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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280n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14333
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C20H15FN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
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370n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14142
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-phe...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
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380n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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390n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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620n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM14350
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1[O-] |r|
Show InChI InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
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850n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptase


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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870n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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1.10E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM14350
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1[O-] |r|
Show InChI InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
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1.10E+3 -33.7n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14150
PNG
(APC-11417 | CA-12 | CRA-11417 | {amino[6-fluoro-2-...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16FN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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1.60E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14169
PNG
(4-Iodobenzo[b]thiophene-2-carboxamidine | APC-6860...)
Show SMILES NC(=[NH2+])c1cc2c(I)cccc2s1
Show InChI InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
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1.70E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepsin


(Homo sapiens (Human))
BDBM14152
PNG
(6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-C...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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1.80E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptase


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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2.00E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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2.10E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14152
PNG
(6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-C...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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2.40E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptase


(Homo sapiens (Human))
BDBM14350
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1[O-] |r|
Show InChI InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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2.60E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14145
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2...)
Show SMILES CC(C)COc1cccc(-c2nc3ccc(cc3[nH]2)C(N)=[NH2+])c1[O-]
Show InChI InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
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3.90E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasminogen


(Homo sapiens (Human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3c(-[#8])c2-[#8])cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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4.00E+3 -30.5n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14483
PNG
(2-amino-5-[(2-hydroxy-3-phenylbenzene)amido]-1H-1,...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cccc(-c4ccccc4)c3O)cc2[nH+]1
Show InChI InChI=1S/C20H16N4O2/c21-20-23-16-10-9-13(11-17(16)24-20)22-19(26)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H,22,26)(H3,21,23,24)/p+1
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4.10E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14144
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2...)
Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cccc(OC2CCCC2)c1[O-]
Show InChI InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
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4.40E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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4.50E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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4.60E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM14333
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C20H15FN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
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4.70E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14350
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1[O-] |r|
Show InChI InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasminogen


(Homo sapiens (Human))
BDBM14333
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C20H15FN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
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6.40E+3 -29.3n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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9.60E+3 -28.4n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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1.00E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM14333
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C20H15FN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
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1.00E+4 -28.3n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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1.60E+4 -27.1n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14148
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES CC(C)COc1cccc(-c2nc3cc(F)c(cc3[nH]2)C(N)=[NH2+])c1[O-]
Show InChI InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
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2.30E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM14333
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C20H15FN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
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2.60E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM14350
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1[O-] |r|
Show InChI InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
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2.90E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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3.70E+4 -25.0n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14333
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C20H15FN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
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3.90E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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4.20E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3c(-[#8])c2-[#8])cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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4.20E+4 -24.7n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14333
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C20H15FN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
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4.70E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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5.40E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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7.00E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM14483
PNG
(2-amino-5-[(2-hydroxy-3-phenylbenzene)amido]-1H-1,...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cccc(-c4ccccc4)c3O)cc2[nH+]1
Show InChI InChI=1S/C20H16N4O2/c21-20-23-16-10-9-13(11-17(16)24-20)22-19(26)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H,22,26)(H3,21,23,24)/p+1
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>7.50E+4>-23.3n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM14483
PNG
(2-amino-5-[(2-hydroxy-3-phenylbenzene)amido]-1H-1,...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cccc(-c4ccccc4)c3O)cc2[nH+]1
Show InChI InChI=1S/C20H16N4O2/c21-20-23-16-10-9-13(11-17(16)24-20)22-19(26)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H,22,26)(H3,21,23,24)/p+1
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>7.50E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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>7.50E+4>-23.3n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3c(-[#8])c2-[#8])cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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8.00E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM772
PNG
(Benzamidine | CHEMBL79897 | [amino(phenyl)methylid...)
Show SMILES NC(=[NH2+])c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1
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9.50E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasminogen


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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1.30E+5 -22.0n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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1.30E+5 -22.0n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM14483
PNG
(2-amino-5-[(2-hydroxy-3-phenylbenzene)amido]-1H-1,...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cccc(-c4ccccc4)c3O)cc2[nH+]1
Show InChI InChI=1S/C20H16N4O2/c21-20-23-16-10-9-13(11-17(16)24-20)22-19(26)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H,22,26)(H3,21,23,24)/p+1
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1.30E+5 -22.0n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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1.80E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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2.00E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM14483
PNG
(2-amino-5-[(2-hydroxy-3-phenylbenzene)amido]-1H-1,...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cccc(-c4ccccc4)c3O)cc2[nH+]1
Show InChI InChI=1S/C20H16N4O2/c21-20-23-16-10-9-13(11-17(16)24-20)22-19(26)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H,22,26)(H3,21,23,24)/p+1
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2.70E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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2.90E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Urokinase (uPA) Mutant (S190A)


(Homo sapiens (Human))
BDBM772
PNG
(Benzamidine | CHEMBL79897 | [amino(phenyl)methylid...)
Show SMILES NC(=[NH2+])c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1
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PubMed
3.80E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14483
PNG
(2-amino-5-[(2-hydroxy-3-phenylbenzene)amido]-1H-1,...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cccc(-c4ccccc4)c3O)cc2[nH+]1
Show InChI InChI=1S/C20H16N4O2/c21-20-23-16-10-9-13(11-17(16)24-20)22-19(26)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H,22,26)(H3,21,23,24)/p+1
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>4.50E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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>4.50E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3c(-[#8])c2-[#8])cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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>4.50E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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>4.50E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM14483
PNG
(2-amino-5-[(2-hydroxy-3-phenylbenzene)amido]-1H-1,...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cccc(-c4ccccc4)c3O)cc2[nH+]1
Show InChI InChI=1S/C20H16N4O2/c21-20-23-16-10-9-13(11-17(16)24-20)22-19(26)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H,22,26)(H3,21,23,24)/p+1
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>4.50E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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>4.50E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3cc2-[#8])cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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6.70E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%