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PubMed code 10915051

Compile data set for download or QSAR
Found 43 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Prothrombin


(Homo sapiens (Human))		BDBM50090249
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C24H39FN6O3S/c1-24(2)15-18-5-3-7-20(21(18)29-16-24)35(33,34)30-19(6-4-12-28-23(26)27)22(32)31-13-9-17(8-11-25)10-14-31/h3,5,7,17,19,29-30H,4,6,8-16H2,1-2H3,(H4,26,27,28)/t19-/m0/s1
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 6n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090222
PNG
(CHEMBL39086 | MD805 Analogue)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C28H35FN4O3S2/c1-28(2)17-20-6-5-9-24(26(20)30-18-28)38(35,36)32-22(16-25-31-21-7-3-4-8-23(21)37-25)27(34)33-14-11-19(10-13-29)12-15-33/h3-9,19,22,30,32H,10-18H2,1-2H3
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 26n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090222
PNG
(CHEMBL39086 | MD805 Analogue)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C28H35FN4O3S2/c1-28(2)17-20-6-5-9-24(26(20)30-18-28)38(35,36)32-22(16-25-31-21-7-3-4-8-23(21)37-25)27(34)33-14-11-19(10-13-29)12-15-33/h3-9,19,22,30,32H,10-18H2,1-2H3
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 28n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090226
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H34N4O4S2/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
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 118n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090226
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H34N4O4S2/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
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 118n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50366643
PNG
(CHEMBL1907778)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1 |r|
Show InChI InChI=1S/C24H39FN4O3S2/c1-24(2)15-19-5-3-6-21(22(19)27-17-24)34(31,32)28-20(16-33-14-4-11-26)23(30)29-12-8-18(7-10-25)9-13-29/h3,5-6,18,20,27-28H,4,7-17,26H2,1-2H3/t20-/m0/s1
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 126n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090231
PNG
(CHEMBL39375 | MD805 Analogue)
Show SMILES CCC1CCN(CC1)C(=O)C(Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C28H36N4O3S2/c1-4-19-12-14-32(15-13-19)27(33)22(16-25-30-21-9-5-6-10-23(21)36-25)31-37(34,35)24-11-7-8-20-17-28(2,3)18-29-26(20)24/h5-11,19,22,29,31H,4,12-18H2,1-3H3
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 248n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50366642
PNG
(CHEMBL1907779)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C24H40N4O4S2/c1-24(2)15-19-5-3-6-21(22(19)26-17-24)34(31,32)27-20(16-33-14-4-10-25)23(30)28-11-7-18(8-12-28)9-13-29/h3,5-6,18,20,26-27,29H,4,7-17,25H2,1-2H3/t20-/m0/s1
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 280n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090236
PNG
(CHEMBL418248 | MD805 Analogue)
Show SMILES CC(=O)OCCC1CCN(CC1)C(=O)C(Cc1nc2ccccc2[nH]1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C30H39N5O5S/c1-20(36)40-16-13-21-11-14-35(15-12-21)29(37)25(17-27-32-23-8-4-5-9-24(23)33-27)34-41(38,39)26-10-6-7-22-18-30(2,3)19-31-28(22)26/h4-10,21,25,31,34H,11-19H2,1-3H3,(H,32,33)
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 452n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090235
PNG
(CHEMBL38907 | MD805 Analogue)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(Cc1nc(CN)cs1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C25H37N5O4S2/c1-25(2)13-18-4-3-5-21(23(18)27-16-25)36(33,34)29-20(12-22-28-19(14-26)15-35-22)24(32)30-9-6-17(7-10-30)8-11-31/h3-5,15,17,20,27,29,31H,6-14,16,26H2,1-2H3
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 760n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090237
PNG
(CHEMBL43074 | MD805 Analogue)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C28H36N4O4S2/c1-28(2)17-20-6-5-9-24(26(20)29-18-28)38(35,36)31-22(16-25-30-21-7-3-4-8-23(21)37-25)27(34)32-13-10-19(11-14-32)12-15-33/h3-9,19,22,29,31,33H,10-18H2,1-2H3
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 780n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090220
PNG
(CHEMBL289623 | MD805 Analogue)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(Cc1nc2ccncc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C27H34FN5O3S2/c1-27(2)15-19-4-3-5-23(25(19)30-17-27)38(35,36)32-21(14-24-31-20-7-11-29-16-22(20)37-24)26(34)33-12-8-18(6-10-28)9-13-33/h3-5,7,11,16,18,21,30,32H,6,8-10,12-15,17H2,1-2H3
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 810n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50366643
PNG
(CHEMBL1907778)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1 |r|
Show InChI InChI=1S/C24H39FN4O3S2/c1-24(2)15-19-5-3-6-21(22(19)27-17-24)34(31,32)28-20(16-33-14-4-11-26)23(30)29-12-8-18(7-10-25)9-13-29/h3,5-6,18,20,27-28H,4,7-17,26H2,1-2H3/t20-/m0/s1
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 1.32E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Trypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090234
PNG
(CHEMBL40904 | MD805 Analogue)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C28H36N4O4S/c1-19-15-21-5-4-8-26(27(21)30-17-19)37(35,36)31-25(16-22-18-29-24-7-3-2-6-23(22)24)28(34)32-12-9-20(10-13-32)11-14-33/h2-8,18-20,25,29-31,33H,9-17H2,1H3/t19?,25-/m0/s1
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 1.57E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50366642
PNG
(CHEMBL1907779)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C24H40N4O4S2/c1-24(2)15-19-5-3-6-21(22(19)26-17-24)34(31,32)27-20(16-33-14-4-10-25)23(30)28-11-7-18(8-12-28)9-13-29/h3,5-6,18,20,26-27,29H,4,7-17,25H2,1-2H3/t20-/m0/s1
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 1.78E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Trypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090230
PNG
(CHEMBL38617 | MD805 Analogue)
Show SMILES Cc1csc(CC(NS(=O)(=O)c2cccc3CC(C)(C)CNc23)C(=O)N2CCC(CCO)CC2)n1
Show InChI InChI=1S/C25H36N4O4S2/c1-17-15-34-22(27-17)13-20(24(31)29-10-7-18(8-11-29)9-12-30)28-35(32,33)21-6-4-5-19-14-25(2,3)16-26-23(19)21/h4-6,15,18,20,26,28,30H,7-14,16H2,1-3H3
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 2.19E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090224
PNG
(CHEMBL289493 | MD805 Analogue)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2o1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H34N4O5S/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
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 3.10E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090227
PNG
(CHEMBL288938 | MD805 Analogue)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(Cc1nc(cs1)-c1ccccc1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C30H38N4O4S2/c1-30(2)18-23-9-6-10-26(28(23)31-20-30)40(37,38)33-24(29(36)34-14-11-21(12-15-34)13-16-35)17-27-32-25(19-39-27)22-7-4-3-5-8-22/h3-10,19,21,24,31,33,35H,11-18,20H2,1-2H3
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 3.28E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))		BDBM50366643
PNG
(CHEMBL1907778)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1 |r|
Show InChI InChI=1S/C24H39FN4O3S2/c1-24(2)15-19-5-3-6-21(22(19)27-17-24)34(31,32)28-20(16-33-14-4-11-26)23(30)29-12-8-18(7-10-25)9-13-29/h3,5-6,18,20,27-28H,4,7-17,26H2,1-2H3/t20-/m0/s1
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 4.00E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against plasmin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090228
PNG
(CHEMBL289628 | MD805 Analogue)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(Cc1nc2cncnc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C26H33FN6O3S2/c1-26(2)13-18-4-3-5-21(23(18)29-15-26)38(35,36)32-19(12-22-31-20-14-28-16-30-24(20)37-22)25(34)33-10-7-17(6-9-27)8-11-33/h3-5,14,16-17,19,29,32H,6-13,15H2,1-2H3
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 4.56E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50090231
PNG
(CHEMBL39375 | MD805 Analogue)
Show SMILES CCC1CCN(CC1)C(=O)C(Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C28H36N4O3S2/c1-4-19-12-14-32(15-13-19)27(33)22(16-25-30-21-9-5-6-10-23(21)36-25)31-37(34,35)24-11-7-8-20-17-28(2,3)18-29-26(20)24/h5-11,19,22,29,31H,4,12-18H2,1-3H3
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 4.91E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))		BDBM50366642
PNG
(CHEMBL1907779)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C24H40N4O4S2/c1-24(2)15-19-5-3-6-21(22(19)26-17-24)34(31,32)27-20(16-33-14-4-10-25)23(30)28-11-7-18(8-12-28)9-13-29/h3,5-6,18,20,26-27,29H,4,7-17,25H2,1-2H3/t20-/m0/s1
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 6.20E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against plasmin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090225
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C26H35N3O4S/c1-19-16-22-8-5-9-24(25(22)27-18-19)34(32,33)28-23(17-21-6-3-2-4-7-21)26(31)29-13-10-20(11-14-29)12-15-30/h2-9,19-20,23,27-28,30H,10-18H2,1H3/t19?,23-/m0/s1
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 6.70E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50090226
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H34N4O4S2/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
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 7.55E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50090222
PNG
(CHEMBL39086 | MD805 Analogue)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C28H35FN4O3S2/c1-28(2)17-20-6-5-9-24(26(20)30-18-28)38(35,36)32-22(16-25-31-21-7-3-4-8-23(21)37-25)27(34)33-14-11-19(10-13-29)12-15-33/h3-9,19,22,30,32H,10-18H2,1-2H3
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 8.40E+3n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50366643
PNG
(CHEMBL1907778)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1 |r|
Show InChI InChI=1S/C24H39FN4O3S2/c1-24(2)15-19-5-3-6-21(22(19)27-17-24)34(31,32)28-20(16-33-14-4-11-26)23(30)29-12-8-18(7-10-25)9-13-29/h3,5-6,18,20,27-28H,4,7-17,26H2,1-2H3/t20-/m0/s1
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 1.20E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50366644
PNG
(CHEMBL1907777)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C26H36N4O4S/c1-26(2)16-21-6-3-7-23(24(21)28-18-26)35(33,34)29-22(15-20-5-4-11-27-17-20)25(32)30-12-8-19(9-13-30)10-14-31/h3-7,11,17,19,22,28-29,31H,8-10,12-16,18H2,1-2H3/t22-/m0/s1
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 1.96E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50090226
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H34N4O4S2/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
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 4.50E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Coagulation factor X

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM50090226
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H34N4O4S2/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
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 4.50E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against kallikrein

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090223
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H37N3O4S/c1-20-18-23-8-5-9-25(26(23)28-19-20)35(33,34)29-24(11-10-21-6-3-2-4-7-21)27(32)30-15-12-22(13-16-30)14-17-31/h2-9,20,22,24,28-29,31H,10-19H2,1H3/t20?,24-/m0/s1
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 4.73E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090232
PNG
(CHEMBL40319 | MD805 Analogue)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C28H36N4O4S/c1-19-15-21-5-4-8-26(27(21)30-17-19)37(35,36)31-25(16-22-18-29-24-7-3-2-6-23(22)24)28(34)32-12-9-20(10-13-32)11-14-33/h2-8,18-20,25,29-31,33H,9-17H2,1H3/t19?,25-/m1/s1
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 5.99E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50366643
PNG
(CHEMBL1907778)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1 |r|
Show InChI InChI=1S/C24H39FN4O3S2/c1-24(2)15-19-5-3-6-21(22(19)27-17-24)34(31,32)28-20(16-33-14-4-11-26)23(30)29-12-8-18(7-10-25)9-13-29/h3,5-6,18,20,27-28H,4,7-17,26H2,1-2H3/t20-/m0/s1
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 8.70E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Coagulation factor X

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM50366643
PNG
(CHEMBL1907778)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1 |r|
Show InChI InChI=1S/C24H39FN4O3S2/c1-24(2)15-19-5-3-6-21(22(19)27-17-24)34(31,32)28-20(16-33-14-4-11-26)23(30)29-12-8-18(7-10-25)9-13-29/h3,5-6,18,20,27-28H,4,7-17,26H2,1-2H3/t20-/m0/s1
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 8.70E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against kallikrein

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM50366642
PNG
(CHEMBL1907779)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C24H40N4O4S2/c1-24(2)15-19-5-3-6-21(22(19)26-17-24)34(31,32)27-20(16-33-14-4-10-25)23(30)28-11-7-18(8-12-28)9-13-29/h3,5-6,18,20,26-27,29H,4,7-17,25H2,1-2H3/t20-/m0/s1
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 8.70E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against kallikrein

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50366642
PNG
(CHEMBL1907779)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C24H40N4O4S2/c1-24(2)15-19-5-3-6-21(22(19)26-17-24)34(31,32)27-20(16-33-14-4-10-25)23(30)28-11-7-18(8-12-28)9-13-29/h3,5-6,18,20,26-27,29H,4,7-17,25H2,1-2H3/t20-/m0/s1
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 8.70E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Coagulation factor X

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50090231
PNG
(CHEMBL39375 | MD805 Analogue)
Show SMILES CCC1CCN(CC1)C(=O)C(Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C28H36N4O3S2/c1-4-19-12-14-32(15-13-19)27(33)22(16-25-30-21-9-5-6-10-23(21)36-25)31-37(34,35)24-11-7-8-20-17-28(2,3)18-29-26(20)24/h5-11,19,22,29,31H,4,12-18H2,1-3H3
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 9.20E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Coagulation factor X

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM50090231
PNG
(CHEMBL39375 | MD805 Analogue)
Show SMILES CCC1CCN(CC1)C(=O)C(Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C28H36N4O3S2/c1-4-19-12-14-32(15-13-19)27(33)22(16-25-30-21-9-5-6-10-23(21)36-25)31-37(34,35)24-11-7-8-20-17-28(2,3)18-29-26(20)24/h5-11,19,22,29,31H,4,12-18H2,1-3H3
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 9.20E+4n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against kallikrein

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))		BDBM50090226
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H34N4O4S2/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
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 1.09E+5n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against plasmin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50090226
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C27H34N4O4S2/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
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PubMed
 1.26E+5n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Trypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50366645
PNG
(CHEMBL1907780)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@H](Cc1ccncc1)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C26H36N4O4S/c1-26(2)17-21-4-3-5-23(24(21)28-18-26)35(33,34)29-22(16-20-6-11-27-12-7-20)25(32)30-13-8-19(9-14-30)10-15-31/h3-7,11-12,19,22,28-29,31H,8-10,13-18H2,1-2H3/t22-/m1/s1
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 1.33E+5n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Thrombin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))		BDBM50090231
PNG
(CHEMBL39375 | MD805 Analogue)
Show SMILES CCC1CCN(CC1)C(=O)C(Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C28H36N4O3S2/c1-4-19-12-14-32(15-13-19)27(33)22(16-25-30-21-9-5-6-10-23(21)36-25)31-37(34,35)24-11-7-8-20-17-28(2,3)18-29-26(20)24/h5-11,19,22,29,31H,4,12-18H2,1-3H3
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 2.40E+5n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against plasmin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50090231
PNG
(CHEMBL39375 | MD805 Analogue)
Show SMILES CCC1CCN(CC1)C(=O)C(Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C28H36N4O3S2/c1-4-19-12-14-32(15-13-19)27(33)22(16-25-30-21-9-5-6-10-23(21)36-25)31-37(34,35)24-11-7-8-20-17-28(2,3)18-29-26(20)24/h5-11,19,22,29,31H,4,12-18H2,1-3H3
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 2.60E+5n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Trypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50366642
PNG
(CHEMBL1907779)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCO)CC1 |r|
Show InChI InChI=1S/C24H40N4O4S2/c1-24(2)15-19-5-3-6-21(22(19)26-17-24)34(31,32)27-20(16-33-14-4-10-25)23(30)28-11-7-18(8-12-28)9-13-29/h3,5-6,18,20,26-27,29H,4,7-17,25H2,1-2H3/t20-/m0/s1
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 3.84E+5n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin

Bioorg Med Chem Lett 10: 1563-6 (2000)


BindingDB Entry DOI: 10.7270/Q2VX0H1B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%