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Compile Data Set for Download or QSAR

Found 47 hits with Last Name = 'vasioukhin' and Initial = 'vi'   
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
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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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))
BDBM123129
PNG
(1-(3-nitro-phenyl)-pyrrole-2,5-dione (17) | CID236...)
Show SMILES [O-][N+](=O)c1cccc(c1)N1C(=O)C=CC1=O |c:13|
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))
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



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))
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))
BDBM191631
PNG
(US9182402, 5)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12 |c:24|
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))
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 |r|
Show InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
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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))
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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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))
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))
BDBM191633
PNG
(US9182402, 6)
Show SMILES [O-][N+](=O)c1cccc(c1)C1Nc2ccc(Cl)cc2C2C=CCC12 |c:21|
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
Trypsin


(Sus scrofa)
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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n/an/a 1.26E+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))
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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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
Trypsin


(Sus scrofa)
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 1.71E+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))
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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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
Trypsin


(Sus scrofa)
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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n/an/a 2.00E+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))
BDBM81467
PNG
(CAS_569-65-3 | CHEMBL1085765 | Meclizine | NSC_403...)
Show SMILES Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/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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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
Trypsin


(Sus scrofa)
BDBM50013876
PNG
(CHEMBL291278 | Methyl aspartic acid | N-Methyl asp...)
Show SMILES CN[C@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
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n/an/a 2.42E+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
Trypsin


(Sus scrofa)
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 3.50E+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
Trypsin


(Sus scrofa)
BDBM123129
PNG
(1-(3-nitro-phenyl)-pyrrole-2,5-dione (17) | CID236...)
Show SMILES [O-][N+](=O)c1cccc(c1)N1C(=O)C=CC1=O |c:13|
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 3.88E+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
Trypsin


(Sus scrofa)
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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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
Trypsin


(Sus scrofa)
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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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
Trypsin


(Sus scrofa)
BDBM191633
PNG
(US9182402, 6)
Show SMILES [O-][N+](=O)c1cccc(c1)C1Nc2ccc(Cl)cc2C2C=CCC12 |c:21|
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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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
Trypsin


(Sus scrofa)
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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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
Trypsin


(Sus scrofa)
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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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
Thrombin


(Bos taurus (Bovine))
BDBM50013876
PNG
(CHEMBL291278 | Methyl aspartic acid | N-Methyl asp...)
Show SMILES CN[C@H](CC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
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n/an/a>2.00E+4n/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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Trypsin


(Sus scrofa)
BDBM81467
PNG
(CAS_569-65-3 | CHEMBL1085765 | Meclizine | NSC_403...)
Show SMILES Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/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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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
Trypsin


(Sus scrofa)
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
BDBM191631
PNG
(US9182402, 5)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12 |c:24|
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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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
Thrombin


(Bos taurus (Bovine))
BDBM191633
PNG
(US9182402, 6)
Show SMILES [O-][N+](=O)c1cccc(c1)C1Nc2ccc(Cl)cc2C2C=CCC12 |c:21|
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
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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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
Thrombin


(Bos taurus (Bovine))
BDBM81467
PNG
(CAS_569-65-3 | CHEMBL1085765 | Meclizine | NSC_403...)
Show SMILES Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/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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n/an/a>2.00E+4n/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
Trypsin


(Sus scrofa)
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 2.09E+4n/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
Trypsin


(Sus scrofa)
BDBM191631
PNG
(US9182402, 5)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12 |c:24|
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 3.12E+4n/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
Trypsin


(Sus scrofa)
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 3.35E+4n/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