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Compile Data Set for Download or QSAR

Found 597 hits with Last Name = 'janetka' and Initial = 'jw'   
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
Matriptase


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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0.0200n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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0.0200n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay


Bioorg Med Chem 23: 2328-43 (2015)


Article DOI: 10.1016/j.bmc.2015.03.072
BindingDB Entry DOI: 10.7270/Q23F4RB4
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032934
PNG
(CHEMBL3356591)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C33H46N10O6S/c1-18(2)15-25(30(48)41-23(9-6-12-38-33(35)36)28(46)32-37-13-14-50-32)43-29(47)24(10-11-27(34)45)42-31(49)26(40-19(3)44)16-20-17-39-22-8-5-4-7-21(20)22/h4-5,7-8,13-14,17-18,23-26,39H,6,9-12,15-16H2,1-3H3,(H2,34,45)(H,40,44)(H,41,48)(H,42,49)(H,43,47)(H4,35,36,38)/t23-,24-,25-,26-/s2
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0.210n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032999
PNG
(CHEMBL3356597)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C34H50N12O5S/c1-19(2)16-26(30(50)44-24(10-6-12-40-33(35)36)28(48)32-39-14-15-52-32)46-29(49)25(11-7-13-41-34(37)38)45-31(51)27(43-20(3)47)17-21-18-42-23-9-5-4-8-22(21)23/h4-5,8-9,14-15,18-19,24-27,42H,6-7,10-13,16-17H2,1-3H3,(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,35,36,40)(H4,37,38,41)/t24-,25-,26-,27-/s2
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0.210n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032936
PNG
(CHEMBL3356589)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19-,20-,21-/s2
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0.220n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032931
PNG
(CHEMBL3356594)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C28H48N12O6S/c1-15(2)14-20(25(46)38-17(6-4-10-35-27(30)31)22(43)26-34-12-13-47-26)40-24(45)19(8-9-21(29)42)39-23(44)18(37-16(3)41)7-5-11-36-28(32)33/h12-13,15,17-20H,4-11,14H2,1-3H3,(H2,29,42)(H,37,41)(H,38,46)(H,39,44)(H,40,45)(H4,30,31,35)(H4,32,33,36)/t17-,18-,19-,20-/s2
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0.280n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50032931
PNG
(CHEMBL3356594)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C28H48N12O6S/c1-15(2)14-20(25(46)38-17(6-4-10-35-27(30)31)22(43)26-34-12-13-47-26)40-24(45)19(8-9-21(29)42)39-23(44)18(37-16(3)41)7-5-11-36-28(32)33/h12-13,15,17-20H,4-11,14H2,1-3H3,(H2,29,42)(H,37,41)(H,38,46)(H,39,44)(H,40,45)(H4,30,31,35)(H4,32,33,36)/t17-,18-,19-,20-/s2
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0.320n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032930
PNG
(CHEMBL3356595)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C25H41N9O7S/c1-13(2)11-17(22(40)32-15(5-4-8-30-25(27)28)20(38)24-29-9-10-42-24)34-21(39)16(6-7-19(26)37)33-23(41)18(12-35)31-14(3)36/h9-10,13,15-18,35H,4-8,11-12H2,1-3H3,(H2,26,37)(H,31,36)(H,32,40)(H,33,41)(H,34,39)(H4,27,28,30)/t15-,16-,17-,18-/s2
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0.340n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032935
PNG
(CHEMBL3356590)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H47N11O5S/c1-17(2)13-22(26(44)38-20(8-6-10-35-29(31)32)24(42)28-34-11-12-46-28)39-27(45)23(14-19-15-33-16-36-19)40-25(43)21(37-18(3)41)7-4-5-9-30/h11-12,15-17,20-23H,4-10,13-14,30H2,1-3H3,(H,33,36)(H,37,41)(H,38,44)(H,39,45)(H,40,43)(H4,31,32,35)/t20-,21-,22-,23-/s2
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0.410n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032947
PNG
(CHEMBL3356606)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H52N12O5S/c1-17(2)16-22(26(46)39-19(9-6-12-36-28(31)32)23(43)27-35-14-15-47-27)41-25(45)21(8-4-5-11-30)40-24(44)20(38-18(3)42)10-7-13-37-29(33)34/h14-15,17,19-22H,4-13,16,30H2,1-3H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)(H4,31,32,36)(H4,33,34,37)/t19-,20-,21-,22-/s2
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0.470n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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0.530n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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0.530n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay


Bioorg Med Chem 23: 2328-43 (2015)


Article DOI: 10.1016/j.bmc.2015.03.072
BindingDB Entry DOI: 10.7270/Q23F4RB4
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032941
PNG
(CHEMBL3356600)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C34H50N10O5S/c1-20(2)17-27(31(48)42-25(12-8-14-39-34(36)37)29(46)33-38-15-16-50-33)44-30(47)26(11-6-7-13-35)43-32(49)28(41-21(3)45)18-22-19-40-24-10-5-4-9-23(22)24/h4-5,9-10,15-16,19-20,25-28,40H,6-8,11-14,17-18,35H2,1-3H3,(H,41,45)(H,42,48)(H,43,49)(H,44,47)(H4,36,37,39)/t25-,26-,27-,28-/s2
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0.550n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032991
PNG
(CHEMBL3356596)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H52N12O5S/c1-17(2)16-22(26(46)39-19(9-6-12-36-28(31)32)23(43)27-35-14-15-47-27)41-25(45)21(10-7-13-37-29(33)34)40-24(44)20(38-18(3)42)8-4-5-11-30/h14-15,17,19-22H,4-13,16,30H2,1-3H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)(H4,31,32,36)(H4,33,34,37)/t19-,20-,21-,22-/s2
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0.570n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032933
PNG
(CHEMBL3356592)
Show SMILES CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C31H46N10O6S/c1-19(42)38-22(10-5-6-14-32)27(45)40-23(12-13-25(33)43)28(46)41-24(18-20-8-3-2-4-9-20)29(47)39-21(11-7-15-37-31(34)35)26(44)30-36-16-17-48-30/h2-4,8-9,16-17,21-24H,5-7,10-15,18,32H2,1H3,(H2,33,43)(H,38,42)(H,39,47)(H,40,45)(H,41,46)(H4,34,35,37)/t21-,22-,23-,24-/s2
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0.580n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032940
PNG
(CHEMBL3356599)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C26H40N10O6S/c1-14(2)9-18(22(40)34-17(5-4-6-31-26(27)28)21(39)25-30-7-8-43-25)35-23(41)19(10-16-11-29-13-32-16)36-24(42)20(12-37)33-15(3)38/h7-8,11,13-14,17-20,37H,4-6,9-10,12H2,1-3H3,(H,29,32)(H,33,38)(H,34,40)(H,35,41)(H,36,42)(H4,27,28,31)/t17-,18-,19-,20-/s2
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0.600n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032945
PNG
(CHEMBL3356604)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C27H47N9O6S/c1-15(2)14-20(24(41)34-18(9-7-11-32-27(29)30)22(39)26-31-12-13-43-26)36-23(40)19(8-5-6-10-28)35-25(42)21(16(3)37)33-17(4)38/h12-13,15-16,18-21,37H,5-11,14,28H2,1-4H3,(H,33,38)(H,34,41)(H,35,42)(H,36,40)(H4,29,30,32)/t16-,18+,19+,20+,21+/s2
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0.610n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032944
PNG
(CHEMBL3356603)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C26H45N11O6S/c1-14(2)12-18(22(42)35-16(6-4-8-32-25(27)28)20(40)24-31-10-11-44-24)37-21(41)17(7-5-9-33-26(29)30)36-23(43)19(13-38)34-15(3)39/h10-11,14,16-19,38H,4-9,12-13H2,1-3H3,(H,34,39)(H,35,42)(H,36,43)(H,37,41)(H4,27,28,32)(H4,29,30,33)/t16-,17-,18-,19-/s2
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0.680n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50032933
PNG
(CHEMBL3356592)
Show SMILES CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C31H46N10O6S/c1-19(42)38-22(10-5-6-14-32)27(45)40-23(12-13-25(33)43)28(46)41-24(18-20-8-3-2-4-9-20)29(47)39-21(11-7-15-37-31(34)35)26(44)30-36-16-17-48-30/h2-4,8-9,16-17,21-24H,5-7,10-15,18,32H2,1H3,(H2,33,43)(H,38,42)(H,39,47)(H,40,45)(H,41,46)(H4,34,35,37)/t21-,22-,23-,24-/s2
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0.690n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50032947
PNG
(CHEMBL3356606)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H52N12O5S/c1-17(2)16-22(26(46)39-19(9-6-12-36-28(31)32)23(43)27-35-14-15-47-27)41-25(45)21(8-4-5-11-30)40-24(44)20(38-18(3)42)10-7-13-37-29(33)34/h14-15,17,19-22H,4-13,16,30H2,1-3H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)(H4,31,32,36)(H4,33,34,37)/t19-,20-,21-,22-/s2
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0.830n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50032936
PNG
(CHEMBL3356589)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19-,20-,21-/s2
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0.920n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50032991
PNG
(CHEMBL3356596)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H52N12O5S/c1-17(2)16-22(26(46)39-19(9-6-12-36-28(31)32)23(43)27-35-14-15-47-27)41-25(45)21(10-7-13-37-29(33)34)40-24(44)20(38-18(3)42)8-4-5-11-30/h14-15,17,19-22H,4-13,16,30H2,1-3H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)(H4,31,32,36)(H4,33,34,37)/t19-,20-,21-,22-/s2
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1.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032946
PNG
(CHEMBL3356605)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C31H43N9O6S/c1-17(2)13-23(27(44)38-22(9-6-10-35-31(32)33)26(43)30-34-11-12-47-30)39-28(45)24(40-29(46)25(16-41)37-18(3)42)14-19-15-36-21-8-5-4-7-20(19)21/h4-5,7-8,11-12,15,17,22-25,36,41H,6,9-10,13-14,16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45)(H,40,46)(H4,32,33,35)/t22-,23-,24-,25-/s2
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1.20n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032939
PNG
(CHEMBL3356598)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C26H45N9O6S/c1-15(2)13-19(23(40)33-17(8-6-10-31-26(28)29)21(38)25-30-11-12-42-25)35-22(39)18(7-4-5-9-27)34-24(41)20(14-36)32-16(3)37/h11-12,15,17-20,36H,4-10,13-14,27H2,1-3H3,(H,32,37)(H,33,40)(H,34,41)(H,35,39)(H4,28,29,31)/t17-,18-,19-,20-/s2
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1.20n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032943
PNG
(CHEMBL3356602)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C27H46N10O6S/c1-15(2)13-19(24(42)35-17(8-6-10-33-27(30)31)22(40)26-32-11-12-44-26)37-23(41)18(7-4-5-9-28)36-25(43)20(14-21(29)39)34-16(3)38/h11-12,15,17-20H,4-10,13-14,28H2,1-3H3,(H2,29,39)(H,34,38)(H,35,42)(H,36,43)(H,37,41)(H4,30,31,33)/t17-,18-,19-,20-/s2
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1.40n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35642
PNG
(pyrimidylpyrrole, 9a)
Show SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM15645
PNG
(N-((S)-1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl)...)
Show SMILES OC[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by ERK2 was converted to ATP by pyruvate kinase with the production of pyruvate fr...


J Med Chem 50: 1280-7 (2007)


Article DOI: 10.1021/jm061381f
BindingDB Entry DOI: 10.7270/Q2BR8QFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35663
PNG
(pyrimidylpyrrole, 11k)
Show SMILES Cc1cnc(Nc2cccc3OC(F)(F)Oc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H20ClF2N5O4/c1-13-10-30-24(32-17-6-3-7-20-22(17)37-25(27,28)36-20)33-21(13)15-9-18(29-11-15)23(35)31-19(12-34)14-4-2-5-16(26)8-14/h2-11,19,29,34H,12H2,1H3,(H,31,35)(H,30,32,33)/t19-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35647
PNG
(erk000636 | pyrimidylpyrrole, 9f)
Show SMILES Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O3/c1-15-12-26-24(28-18-9-5-6-10-21(18)31)29-22(15)17-11-19(25-13-17)23(32)27-20(14-30)16-7-3-2-4-8-16/h2-13,20,25,30-31H,14H2,1H3,(H,27,32)(H,26,28,29)/t20-/m1/s1
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<2n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35653
PNG
(pyrimidylpyrrole, 11a)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H24ClN5O2/c1-15-6-3-4-9-20(15)30-25-28-12-16(2)23(31-25)18-11-21(27-13-18)24(33)29-22(14-32)17-7-5-8-19(26)10-17/h3-13,22,27,32H,14H2,1-2H3,(H,29,33)(H,28,30,31)/t22-/m1/s1
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<2n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35643
PNG
(pyrimidylpyrrole, 9b)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C25H25N5O2/c1-16-8-6-7-11-20(16)29-25-27-13-17(2)23(30-25)19-12-21(26-14-19)24(32)28-22(15-31)18-9-4-3-5-10-18/h3-14,22,26,31H,15H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35645
PNG
(pyrimidylpyrrole, 9d)
Show SMILES Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
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Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35649
PNG
(erk000537 | pyrimidylpyrrole, 10b)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(F)c1 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35650
PNG
(pyrimidylpyrrole, 10c)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35651
PNG
(pyrimidylpyrrole, 10d)
Show SMILES Cc1cccc(c1)[C@@H](CO)NC(=O)c1cc(c[nH]1)-c1nc(Nc2ccccc2)ncc1C |r|
Show InChI InChI=1S/C25H25N5O2/c1-16-7-6-8-18(11-16)22(15-31)29-24(32)21-12-19(14-26-21)23-17(2)13-27-25(30-23)28-20-9-4-3-5-10-20/h3-14,22,26,31H,15H2,1-2H3,(H,29,32)(H,27,28,30)/t22-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35653
PNG
(pyrimidylpyrrole, 11a)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H24ClN5O2/c1-15-6-3-4-9-20(15)30-25-28-12-16(2)23(31-25)18-11-21(27-13-18)24(33)29-22(14-32)17-7-5-8-19(26)10-17/h3-13,22,27,32H,14H2,1-2H3,(H,29,33)(H,28,30,31)/t22-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35654
PNG
(erk000526 | pyrimidylpyrrole, 11b)
Show SMILES Cc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1C |r|
Show InChI InChI=1S/C26H26ClN5O2/c1-15-6-4-9-21(17(15)3)31-26-29-12-16(2)24(32-26)19-11-22(28-13-19)25(34)30-23(14-33)18-7-5-8-20(27)10-18/h4-13,23,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35657
PNG
(pyrimidylpyrrole, 11e)
Show SMILES Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35659
PNG
(pyrimidylpyrrole, 11g)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H26ClN5O2/c1-3-17-7-4-5-10-21(17)31-26-29-13-16(2)24(32-26)19-12-22(28-14-19)25(34)30-23(15-33)18-8-6-9-20(27)11-18/h4-14,23,28,33H,3,15H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35660
PNG
(pyrimidylpyrrole, 11h)
Show SMILES Cc1cnc(Nc2cccc3CCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H26ClN5O2/c1-16-13-30-27(32-22-10-4-6-17-5-3-9-21(17)22)33-25(16)19-12-23(29-14-19)26(35)31-24(15-34)18-7-2-8-20(28)11-18/h2,4,6-8,10-14,24,29,34H,3,5,9,15H2,1H3,(H,31,35)(H,30,32,33)/t24-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35662
PNG
(pyrimidylpyrrole, 11j)
Show SMILES Cc1cnc(Nc2cccc3OCOc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H22ClN5O4/c1-14-10-28-25(30-18-6-3-7-21-23(18)35-13-34-21)31-22(14)16-9-19(27-11-16)24(33)29-20(12-32)15-4-2-5-17(26)8-15/h2-11,20,27,32H,12-13H2,1H3,(H,29,33)(H,28,30,31)/t20-/m1/s1
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<2<-50.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50032932
PNG
(CHEMBL3356593)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C32H49N9O5S/c1-20(2)18-25(29(45)39-23(13-9-15-37-32(34)35)27(43)31-36-16-17-47-31)40-30(46)26(19-22-10-5-4-6-11-22)41-28(44)24(38-21(3)42)12-7-8-14-33/h4-6,10-11,16-17,20,23-26H,7-9,12-15,18-19,33H2,1-3H3,(H,38,42)(H,39,45)(H,40,46)(H,41,44)(H4,34,35,37)/t23-,24-,25-,26-/s2
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2.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35665
PNG
(erk000617 | pyrimidylpyrrole, 11m)
Show SMILES COc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1OC |r|
Show InChI InChI=1S/C26H26ClN5O4/c1-15-12-29-26(31-19-8-5-9-22(35-2)24(19)36-3)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-6-4-7-18(27)10-16/h4-13,21,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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3 -49.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50032942
PNG
(CHEMBL3356601)
Show SMILES CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1/C29H43N9O6S/c1-18(40)35-23(17-39)27(44)37-21(10-5-6-12-30)25(42)38-22(16-19-8-3-2-4-9-19)26(43)36-20(11-7-13-34-29(31)32)24(41)28-33-14-15-45-28/h2-4,8-9,14-15,20-23,39H,5-7,10-13,16-17,30H2,1H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H4,31,32,34)/t20-,21-,22-,23-/s2
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3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay


ACS Med Chem Lett 5: 1219-24 (2014)


Article DOI: 10.1021/ml500254r
BindingDB Entry DOI: 10.7270/Q2VM4DV8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35644
PNG
(erk000524 | pyrimidylpyrrole, 9c)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C26H27N5O2/c1-3-18-9-7-8-12-21(18)30-26-28-14-17(2)24(31-26)20-13-22(27-15-20)25(33)29-23(16-32)19-10-5-4-6-11-19/h4-15,23,27,32H,3,16H2,1-2H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
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3 -49.5n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35646
PNG
(erk000506 | pyrimidylpyrrole, 9e)
Show SMILES Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C25H22F3N5O2/c1-15-12-30-24(32-19-10-6-5-9-18(19)25(26,27)28)33-22(15)17-11-20(29-13-17)23(35)31-21(14-34)16-7-3-2-4-8-16/h2-13,21,29,34H,14H2,1H3,(H,31,35)(H,30,32,33)/t21-/m1/s1
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4 -48.7n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35647
PNG
(erk000636 | pyrimidylpyrrole, 9f)
Show SMILES Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C24H23N5O3/c1-15-12-26-24(28-18-9-5-6-10-21(18)31)29-22(15)17-11-19(25-13-17)23(32)27-20(14-30)16-7-3-2-4-8-16/h2-13,20,25,30-31H,14H2,1H3,(H,27,32)(H,26,28,29)/t20-/m1/s1
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4 -48.7n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
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 |r|
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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4.30n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay


Bioorg Med Chem 23: 2328-43 (2015)


Article DOI: 10.1016/j.bmc.2015.03.072
BindingDB Entry DOI: 10.7270/Q23F4RB4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM35649
PNG
(erk000537 | pyrimidylpyrrole, 10b)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(F)c1 |r|
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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5n/an/an/an/an/an/an/an/a



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Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
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Ligand-Target Pair
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