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Compile Data Set for Download or QSAR

Found 77 hits of ic50 for UniProtKB: P05981   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hepsin


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES NC(N)=Nc1ccc(cc1)C(=O)Oc1ccc2cc(ccc2c1)C(N)=N
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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n/an/a 5n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272185
PNG
(CHEMBL4129836)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Nc1ccc(cc1)C(N)=N)c1ccccc1
Show InChI InChI=1S/C22H22N4O3S/c1-15-7-13-19(14-8-15)30(28,29)26-20(16-5-3-2-4-6-16)22(27)25-18-11-9-17(10-12-18)21(23)24/h2-14,20,26H,1H3,(H3,23,24)(H,25,27)/t20-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50424712
PNG
(CAMOSTAT | Camostat Mesilate | Foipan)
Show SMILES CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(cc2)N=C(N)N)cc1
Show InChI InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
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n/an/a 29n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272310
PNG
(CHEMBL4130135)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H](C1CCCCC1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H28N4O3S/c1-15-7-13-19(14-8-15)30(28,29)26-20(16-5-3-2-4-6-16)22(27)25-18-11-9-17(10-12-18)21(23)24/h7-14,16,20,26H,2-6H2,1H3,(H3,23,24)(H,25,27)/t20-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272310
PNG
(CHEMBL4130135)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H](C1CCCCC1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H28N4O3S/c1-15-7-13-19(14-8-15)30(28,29)26-20(16-5-3-2-4-6-16)22(27)25-18-11-9-17(10-12-18)21(23)24/h7-14,16,20,26H,2-6H2,1H3,(H3,23,24)(H,25,27)/t20-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272187
PNG
(CHEMBL4128554)
Show SMILES NC(=N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1
Show InChI InChI=1S/C21H25FN4O3S/c22-16-8-12-18(13-9-16)30(28,29)26-19(14-4-2-1-3-5-14)21(27)25-17-10-6-15(7-11-17)20(23)24/h6-14,19,26H,1-5H2,(H3,23,24)(H,25,27)/t19-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272184
PNG
(CHEMBL4126579)
Show SMILES NC(=N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C2CCCCC2)cc1
Show InChI InChI=1S/C21H25ClN4O3S/c22-16-8-12-18(13-9-16)30(28,29)26-19(14-4-2-1-3-5-14)21(27)25-17-10-6-15(7-11-17)20(23)24/h6-14,19,26H,1-5H2,(H3,23,24)(H,25,27)/t19-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272185
PNG
(CHEMBL4129836)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Nc1ccc(cc1)C(N)=N)c1ccccc1
Show InChI InChI=1S/C22H22N4O3S/c1-15-7-13-19(14-8-15)30(28,29)26-20(16-5-3-2-4-6-16)22(27)25-18-11-9-17(10-12-18)21(23)24/h2-14,20,26H,1H3,(H3,23,24)(H,25,27)/t20-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC as substrate preincubated for 24 hrs followed by doxycycline inducti...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272187
PNG
(CHEMBL4128554)
Show SMILES NC(=N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1
Show InChI InChI=1S/C21H25FN4O3S/c22-16-8-12-18(13-9-16)30(28,29)26-19(14-4-2-1-3-5-14)21(27)25-17-10-6-15(7-11-17)20(23)24/h6-14,19,26H,1-5H2,(H3,23,24)(H,25,27)/t19-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272280
PNG
(CHEMBL4127165)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](C1CCCCC1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H28N4O3S/c1-15-7-13-19(14-8-15)30(28,29)26-20(16-5-3-2-4-6-16)22(27)25-18-11-9-17(10-12-18)21(23)24/h7-14,16,20,26H,2-6H2,1H3,(H3,23,24)(H,25,27)/t20-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50041802
PNG
(1,8-dihydroxy-9(10H)-anthracenone | 1,8-dihydroxy-...)
Show SMILES Oc1cccc2Cc3cccc(O)c3C(=O)c12
Show InChI InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
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US Patent
n/an/a 230n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272180
PNG
(CHEMBL4128355)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(C(=O)Nc1ccc(cc1)C(N)=N)c1ccccc1
Show InChI InChI=1S/C22H22N4O3S/c1-15-7-13-19(14-8-15)30(28,29)26-20(16-5-3-2-4-6-16)22(27)25-18-11-9-17(10-12-18)21(23)24/h2-14,20,26H,1H3,(H3,23,24)(H,25,27)
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n/an/a 250n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50066614
PNG
((E,E)-2,7-Bis(4-amidinobenzylidine)cycloheptan-1-o...)
Show SMILES NC(=N)c1ccc(\C=C2/CCCC\C(=C/c3ccc(cc3)C(N)=N)C2=O)cc1
Show InChI InChI=1S/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14H,1-4H2,(H3,24,25)(H3,26,27)/b19-13+,20-14+
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n/an/a 272n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM123129
PNG
(1-(3-nitro-phenyl)-pyrrole-2,5-dione (17) | CID236...)
Show SMILES [O-][N+](=O)c1cccc(c1)N1C(=O)C=CC1=O
Show InChI InChI=1S/C10H6N2O4/c13-9-4-5-10(14)11(9)7-2-1-3-8(6-7)12(15)16/h1-6H
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n/an/a 280n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272349
PNG
(CHEMBL4125890)
Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@H](C1CCCCC1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H28N4O4S/c1-30-18-11-13-19(14-12-18)31(28,29)26-20(15-5-3-2-4-6-15)22(27)25-17-9-7-16(8-10-17)21(23)24/h7-15,20,26H,2-6H2,1H3,(H3,23,24)(H,25,27)/t20-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272222
PNG
(CHEMBL4128356)
Show SMILES NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC(C2)C(=O)NCc2cccs2)c1
Show InChI InChI=1S/C31H33N5O4S2/c32-29(33)24-9-3-6-21(16-24)17-28(35-42(39,40)27-13-12-22-7-1-2-8-23(22)18-27)31(38)36-14-4-10-25(20-36)30(37)34-19-26-11-5-15-41-26/h1-3,5-9,11-13,15-16,18,25,28,35H,4,10,14,17,19-20H2,(H3,32,33)(H,34,37)/t25?,28-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191639
PNG
(US9182402, 12)
Show SMILES Oc1cc(NC(=O)c2ccc(o2)-c2cccc(c2)[N+]([O-])=O)ccc1-c1nc2ccccc2o1
Show InChI InChI=1S/C24H15N3O6/c28-19-13-15(8-9-17(19)24-26-18-6-1-2-7-21(18)33-24)25-23(29)22-11-10-20(32-22)14-4-3-5-16(12-14)27(30)31/h1-13,28H,(H,25,29)
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n/an/a 330n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50069104
PNG
(CHEMBL1449583 | US9182402, 4)
Show SMILES Cc1cccc(c1)C1Nc2cccc3cccc(N1)c23
Show InChI InChI=1S/C18H16N2/c1-12-5-2-8-14(11-12)18-19-15-9-3-6-13-7-4-10-16(20-18)17(13)15/h2-11,18-20H,1H3
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n/an/a 350n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of hepsin (unknown origin)


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))
BDBM50069104
PNG
(CHEMBL1449583 | US9182402, 4)
Show SMILES Cc1cccc(c1)C1Nc2cccc3cccc(N1)c23
Show InChI InChI=1S/C18H16N2/c1-12-5-2-8-14(11-12)18-19-15-9-3-6-13-7-4-10-16(20-18)17(13)15/h2-11,18-20H,1H3
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US Patent
n/an/a 350n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50104435
PNG
(4-(6-Guanidino-hexanoyloxy)-benzoic acid ethyl est...)
Show SMILES CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1
Show InChI InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
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n/an/a 383n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50007260
PNG
(2,6-Di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydrox...)
Show SMILES CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
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n/an/a 430n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272182
PNG
(CHEMBL4128130)
Show SMILES CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C20H26N4O3S/c1-3-4-5-18(24-28(26,27)17-12-6-14(2)7-13-17)20(25)23-16-10-8-15(9-11-16)19(21)22/h6-13,18,24H,3-5H2,1-2H3,(H3,21,22)(H,23,25)
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n/an/a 500n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191631
PNG
(US9182402, 5)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12
Show InChI InChI=1/C19H15F3N2O2/c20-19(21,22)16-6-2-5-15-13-3-1-4-14(13)17(23-18(15)16)11-7-9-12(10-8-11)24(25)26/h1-3,5-10,13-14,17,23H,4H2
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n/an/a 570n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272223
PNG
(CHEMBL4129512)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C20H26N4O3S/c1-13(2)12-18(24-28(26,27)17-10-4-14(3)5-11-17)20(25)23-16-8-6-15(7-9-16)19(21)22/h4-11,13,18,24H,12H2,1-3H3,(H3,21,22)(H,23,25)
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n/an/a 600n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272222
PNG
(CHEMBL4128356)
Show SMILES NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC(C2)C(=O)NCc2cccs2)c1
Show InChI InChI=1S/C31H33N5O4S2/c32-29(33)24-9-3-6-21(16-24)17-28(35-42(39,40)27-13-12-22-7-1-2-8-23(22)18-27)31(38)36-14-4-10-25(20-36)30(37)34-19-26-11-5-15-41-26/h1-3,5-9,11-13,15-16,18,25,28,35H,4,10,14,17,19-20H2,(H3,32,33)(H,34,37)/t25?,28-/m0/s1
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University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272220
PNG
(CHEMBL4127452)
Show SMILES NC(=N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(cc2)C(F)(F)F)C2CCCCC2)cc1
Show InChI InChI=1S/C22H25F3N4O3S/c23-22(24,25)16-8-12-18(13-9-16)33(31,32)29-19(14-4-2-1-3-5-14)21(30)28-17-10-6-15(7-11-17)20(26)27/h6-14,19,29H,1-5H2,(H3,26,27)(H,28,30)/t19-/m1/s1
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University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272350
PNG
(CHEMBL4127961)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(CC1CCCC1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H28N4O3S/c1-15-6-12-19(13-7-15)30(28,29)26-20(14-16-4-2-3-5-16)22(27)25-18-10-8-17(9-11-18)21(23)24/h6-13,16,20,26H,2-5,14H2,1H3,(H3,23,24)(H,25,27)
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University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191635
PNG
(US9182402, 8)
Show SMILES Clc1ccc(NC(=O)Nc2nnc(s2)-c2ccc(Br)cc2)cc1Cl
Show InChI InChI=1S/C15H9BrCl2N4OS/c16-9-3-1-8(2-4-9)13-21-22-15(24-13)20-14(23)19-10-5-6-11(17)12(18)7-10/h1-7H,(H2,19,20,22,23)
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n/an/a 720n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50013876
PNG
(CHEMBL291278 | Methyl aspartic acid | N-Methyl asp...)
Show SMILES CN[C@H](CC(O)=O)C(O)=O
Show InChI InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/s2
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n/an/a 750n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191632
PNG
(US9182402, 2)
Show SMILES Cc1ccc(OCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1C
Show InChI InChI=1S/C18H17ClN4O2S/c1-11-6-7-15(8-12(11)2)25-10-16-22-23-18(26-16)21-17(24)20-14-5-3-4-13(19)9-14/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
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n/an/a 760n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272220
PNG
(CHEMBL4127452)
Show SMILES NC(=N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(cc2)C(F)(F)F)C2CCCCC2)cc1
Show InChI InChI=1S/C22H25F3N4O3S/c23-22(24,25)16-8-12-18(13-9-16)33(31,32)29-19(14-4-2-1-3-5-14)21(30)28-17-10-6-15(7-11-17)20(26)27/h6-14,19,29H,1-5H2,(H3,26,27)(H,28,30)/t19-/m1/s1
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University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272238
PNG
(CHEMBL4126905)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(C1CCCC1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C21H26N4O3S/c1-14-6-12-18(13-7-14)29(27,28)25-19(15-4-2-3-5-15)21(26)24-17-10-8-16(9-11-17)20(22)23/h6-13,15,19,25H,2-5H2,1H3,(H3,22,23)(H,24,26)
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n/an/a 860n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272221
PNG
(CHEMBL4128512)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H26N4O3S/c1-17-7-14-21(15-8-17)32(30,31)28-22(16-9-18-5-3-2-4-6-18)24(29)27-20-12-10-19(11-13-20)23(25)26/h2-8,10-15,22,28H,9,16H2,1H3,(H3,25,26)(H,27,29)
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n/an/a 870n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272183
PNG
(CHEMBL4128098)
Show SMILES CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(cc1F)C(N)=N
Show InChI InChI=1S/C20H25FN4O3S/c1-3-4-5-18(25-29(27,28)15-9-6-13(2)7-10-15)20(26)24-17-11-8-14(19(22)23)12-16(17)21/h6-12,18,25H,3-5H2,1-2H3,(H3,22,23)(H,24,26)
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n/an/a 900n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191637
PNG
(US9182402, 10)
Show SMILES CC1(C)Cc2oc3c(Br)cc(NS(=O)(=O)c4ccccc4)cc3c2C(=O)C1
Show InChI InChI=1S/C20H18BrNO4S/c1-20(2)10-16(23)18-14-8-12(9-15(21)19(14)26-17(18)11-20)22-27(24,25)13-6-4-3-5-7-13/h3-9,22H,10-11H2,1-2H3
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US Patent
n/an/a 930n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191633
PNG
(US9182402, 6)
Show SMILES [O-][N+](=O)c1cccc(c1)C1Nc2ccc(Cl)cc2C2C=CCC12
Show InChI InChI=1/C18H15ClN2O2/c19-12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(22)23/h1-5,7-10,14-15,18,20H,6H2
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n/an/a 980n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191636
PNG
(US9182402, 9)
Show SMILES Cc1csc(n1)-c1cc2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2oc1=O
Show InChI InChI=1S/C20H10F5NO3S/c1-8-7-30-19(26-8)11-4-9-2-3-10(5-13(9)29-20(11)27)28-6-12-14(21)16(23)18(25)17(24)15(12)22/h2-5,7H,6H2,1H3
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n/an/a 980n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272310
PNG
(CHEMBL4130135)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H](C1CCCCC1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H28N4O3S/c1-15-7-13-19(14-8-15)30(28,29)26-20(16-5-3-2-4-6-16)22(27)25-18-11-9-17(10-12-18)21(23)24/h7-14,16,20,26H,2-6H2,1H3,(H3,23,24)(H,25,27)/t20-/m1/s1
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n/an/a 990n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC as substrate preincubated for 24 hrs followed by doxycycline inducti...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272179
PNG
(CHEMBL4129196)
Show SMILES NC(=N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccccc2)C2CCCCC2)cc1
Show InChI InChI=1S/C21H26N4O3S/c22-20(23)16-11-13-17(14-12-16)24-21(26)19(15-7-3-1-4-8-15)25-29(27,28)18-9-5-2-6-10-18/h2,5-6,9-15,19,25H,1,3-4,7-8H2,(H3,22,23)(H,24,26)/t19-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272221
PNG
(CHEMBL4128512)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(CCc1ccccc1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H26N4O3S/c1-17-7-14-21(15-8-17)32(30,31)28-22(16-9-18-5-3-2-4-6-18)24(29)27-20-12-10-19(11-13-20)23(25)26/h2-8,10-15,22,28H,9,16H2,1H3,(H3,25,26)(H,27,29)
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n/an/a 1.13E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272187
PNG
(CHEMBL4128554)
Show SMILES NC(=N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1
Show InChI InChI=1S/C21H25FN4O3S/c22-16-8-12-18(13-9-16)30(28,29)26-19(14-4-2-1-3-5-14)21(27)25-17-10-6-15(7-11-17)20(23)24/h6-14,19,26H,1-5H2,(H3,23,24)(H,25,27)/t19-/m1/s1
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PubMed
n/an/a 1.29E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC as substrate preincubated for 24 hrs followed by doxycycline inducti...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191638
PNG
(US9182402, 11)
Show SMILES COc1cccc(OCCOc2cccc(\C=c3/sc4nc5ccccc5n4c3=O)c2)c1
Show InChI InChI=1S/C25H20N2O4S/c1-29-18-7-5-9-20(16-18)31-13-12-30-19-8-4-6-17(14-19)15-23-24(28)27-22-11-3-2-10-21(22)26-25(27)32-23/h2-11,14-16H,12-13H2,1H3/b23-15-
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US Patent
n/an/a 1.31E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272279
PNG
(CHEMBL4130324)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(C1CCOCC1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C21H26N4O4S/c1-14-2-8-18(9-3-14)30(27,28)25-19(15-10-12-29-13-11-15)21(26)24-17-6-4-16(5-7-17)20(22)23/h2-9,15,19,25H,10-13H2,1H3,(H3,22,23)(H,24,26)
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PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272186
PNG
(CHEMBL4127050)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C19H22N4O3S/c1-13-4-10-16(11-5-13)27(25,26)23-12-2-3-17(23)19(24)22-15-8-6-14(7-9-15)18(20)21/h4-11,17H,2-3,12H2,1H3,(H3,20,21)(H,22,24)
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PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272271
PNG
(CHEMBL4128139)
Show SMILES CC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C19H24N4O3S/c1-12(2)17(23-27(25,26)16-10-4-13(3)5-11-16)19(24)22-15-8-6-14(7-9-15)18(20)21/h4-12,17,23H,1-3H3,(H3,20,21)(H,22,24)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191630
PNG
(US9182402, 3)
Show SMILES Brc1cccc(c1)N1C(=O)NC(=O)\C(=C/c2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C19H12BrN3O3/c20-12-4-3-5-13(9-12)23-18(25)15(17(24)22-19(23)26)8-11-10-21-16-7-2-1-6-14(11)16/h1-10,21H,(H,22,24,26)/b15-8+
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US Patent
n/an/a 1.93E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50272219
PNG
(CHEMBL4128515)
Show SMILES Cc1ccc(NC(=O)N[C@H](C2CCCCC2)C(=O)Nc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C23H29N5O2/c1-15-7-11-19(12-8-15)27-23(30)28-20(16-5-3-2-4-6-16)22(29)26-18-13-9-17(10-14-18)21(24)25/h7-14,16,20H,2-6H2,1H3,(H3,24,25)(H,26,29)(H2,27,28,30)/t20-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Bo...


J Med Chem 61: 4335-4347 (2018)

More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM81467
PNG
(CAS_569-65-3 | CHEMBL1085765 | Meclizine | NSC_403...)
Show SMILES Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1
Show InChI InChI=1/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
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US Patent
n/an/a 2.02E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM191634
PNG
(US9182402, 7)
Show SMILES Fc1cccc(c1)-c1nc2ccc(Cc3ccc4nc(oc(=O)c4c3)-c3cccc(F)c3)cc2c(=O)o1
Show InChI InChI=1S/C29H16F2N2O4/c30-20-5-1-3-18(14-20)26-32-24-9-7-16(12-22(24)28(34)36-26)11-17-8-10-25-23(13-17)29(35)37-27(33-25)19-4-2-6-21(31)15-19/h1-10,12-15H,11H2
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n/an/a 2.31E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50106240
PNG
(6-Chloro-2-(2-hydroxy-biphenyl-3-yl)-1H-indole-5-c...)
Show SMILES NC(=N)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)
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Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.033
BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
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