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Compile Data Set for Download or QSAR

Found 114 hits with Last Name = 'kane' and Initial = 'pd'   
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


(Bos taurus (Bovine))		BDBM50082611
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(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)
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 5.70n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082575
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CC(F)F)CC1
Show InChI InChI=1S/C24H38F2N6O3S/c1-24(2)14-17-5-3-7-19(21(17)30-15-24)36(34,35)31-18(6-4-10-29-23(27)28)22(33)32-11-8-16(9-12-32)13-20(25)26/h3,5,7,16,18,20,30-31H,4,6,8-15H2,1-2H3,(H4,27,28,29)
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 6n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
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))		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
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082578
PNG
(6-Chloro-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline...)
Show SMILES CC1(C)CNc2c(C1)cc(Cl)cc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C24H38ClFN6O3S/c1-24(2)14-17-12-18(25)13-20(21(17)30-15-24)36(34,35)31-19(4-3-9-29-23(27)28)22(33)32-10-6-16(5-8-26)7-11-32/h12-13,16,19,30-31H,3-11,14-15H2,1-2H3,(H4,27,28,29)
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 6.60n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50082589
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCCl)CC1
Show InChI InChI=1S/C23H37ClN6O3S/c1-16-14-18-4-2-6-20(21(18)28-15-16)34(32,33)29-19(5-3-11-27-23(25)26)22(31)30-12-8-17(7-10-24)9-13-30/h2,4,6,16-17,19,28-29H,3,5,7-15H2,1H3,(H4,25,26,27)
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 11n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibitory activity against human thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082579
PNG
(6-Chloro-3,3-dimethyl-1,2,3,4-tetrahydro-quinoline...)
Show SMILES CC1(C)CNc2c(C1)cc(Cl)cc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CC(F)F)CC1
Show InChI InChI=1S/C24H37ClF2N6O3S/c1-24(2)13-16-11-17(25)12-19(21(16)31-14-24)37(35,36)32-18(4-3-7-30-23(28)29)22(34)33-8-5-15(6-9-33)10-20(26)27/h11-12,15,18,20,31-32H,3-10,13-14H2,1-2H3,(H4,28,29,30)
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 12n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082583
PNG
(Acetic acid 2-{1-[5-guanidino-2-(3-methyl-1,2,3,4-...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCOC(C)=O)CC1
Show InChI InChI=1S/C25H40N6O5S/c1-17-15-20-5-3-7-22(23(20)29-16-17)37(34,35)30-21(6-4-11-28-25(26)27)24(33)31-12-8-19(9-13-31)10-14-36-18(2)32/h3,5,7,17,19,21,29-30H,4,6,8-16H2,1-2H3,(H4,26,27,28)
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 15n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082589
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCCl)CC1
Show InChI InChI=1S/C23H37ClN6O3S/c1-16-14-18-4-2-6-20(21(18)28-15-16)34(32,33)29-19(5-3-11-27-23(25)26)22(31)30-12-8-17(7-10-24)9-13-30/h2,4,6,16-17,19,28-29H,3,5,7-15H2,1H3,(H4,25,26,27)
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 19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082577
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCCC[C@H]1CO
Show InChI InChI=1S/C22H36N6O4S/c1-15-12-16-6-4-9-19(20(16)26-13-15)33(31,32)27-18(8-5-10-25-22(23)24)21(30)28-11-3-2-7-17(28)14-29/h4,6,9,15,17-18,26-27,29H,2-3,5,7-8,10-14H2,1H3,(H4,23,24,25)/t15?,17-,18?/m0/s1
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 23n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082598
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C25H34N6O3S/c1-17-14-19-8-4-10-22(23(19)29-15-17)35(33,34)30-21(9-5-12-28-25(26)27)24(32)31-13-11-18-6-2-3-7-20(18)16-31/h2-4,6-8,10,17,21,29-30H,5,9,11-16H2,1H3,(H4,26,27,28)
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 23n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50077058
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)N[C@@H](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/t22-/m0/s1
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 26n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
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))		BDBM50090244
PNG
(3,3-Dimethyl-6-[3-oxo-3-(4-pyridin-4-ylmethyl-pipe...)
Show SMILES CC1(C)CNc2c(C1)cc(CCC(=O)N1CCN(Cc3ccncc3)CC1)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C41H52FN7O4S2/c1-41(2)26-32-23-31(7-8-38(50)48-21-19-47(20-22-48)27-30-10-15-43-16-11-30)24-36(39(32)44-28-41)55(52,53)46-34(25-37-45-33-5-3-4-6-35(33)54-37)40(51)49-17-12-29(9-14-42)13-18-49/h3-6,10-11,15-16,23-24,29,34,44,46H,7-9,12-14,17-22,25-28H2,1-2H3/t34-/m0/s1
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 27n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082612
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CCC1CCN(CC1)C(=O)C(CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H38N6O3S/c1-3-17-9-12-29(13-10-17)22(30)19(7-5-11-26-23(24)25)28-33(31,32)20-8-4-6-18-14-16(2)15-27-21(18)20/h4,6,8,16-17,19,27-28H,3,5,7,9-15H2,1-2H3,(H4,24,25,26)
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 27n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
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


(Bos taurus (Bovine))		BDBM50082580
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C24H40N6O4S/c1-24(2)15-18-5-3-7-20(21(18)28-16-24)35(33,34)29-19(6-4-11-27-23(25)26)22(32)30-12-8-17(9-13-30)10-14-31/h3,5,7,17,19,28-29,31H,4,6,8-16H2,1-2H3,(H4,25,26,27)
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 32n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibitory activity against human thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082608
PNG
(CHEMBL139718 | Succinic acid mono-(2-{1-[5-guanidi...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCOC(=O)CCC(O)=O)CC1
Show InChI InChI=1S/C27H42N6O7S/c1-18-16-20-4-2-6-22(25(20)31-17-18)41(38,39)32-21(5-3-12-30-27(28)29)26(37)33-13-9-19(10-14-33)11-15-40-24(36)8-7-23(34)35/h2,4,6,18-19,21,31-32H,3,5,7-17H2,1H3,(H,34,35)(H4,28,29,30)
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 34n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090250
PNG
(3-(8-{(S)-1-Benzothiazol-2-ylmethyl-2-[4-(2-fluoro...)
Show SMILES CN(C)C(=O)CCc1cc2CC(C)(C)CNc2c(c1)S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C33H44FN5O4S2/c1-33(2)20-24-17-23(9-10-30(40)38(3)4)18-28(31(24)35-21-33)45(42,43)37-26(19-29-36-25-7-5-6-8-27(25)44-29)32(41)39-15-12-22(11-14-34)13-16-39/h5-8,17-18,22,26,35,37H,9-16,19-21H2,1-4H3/t26-/m0/s1
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 34n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090247
PNG
(6-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propyl]-3,3-d...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)CCc1cc2CC(C)(C)CNc2c(c1)S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C37H49FN6O5S2/c1-25(45)42-16-18-43(19-17-42)34(46)9-8-27-20-28-23-37(2,3)24-39-35(28)32(21-27)51(48,49)41-30(22-33-40-29-6-4-5-7-31(29)50-33)36(47)44-14-11-26(10-13-38)12-15-44/h4-7,20-21,26,30,39,41H,8-19,22-24H2,1-3H3/t30-/m0/s1
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 34n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090243
PNG
(6-(2-Hydroxy-ethyl)-3,3-dimethyl-1,2,3,4-tetrahydr...)
Show SMILES CC1(C)CNc2c(C1)cc(CCO)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C30H39FN4O4S2/c1-30(2)18-22-15-21(10-14-36)16-26(28(22)32-19-30)41(38,39)34-24(17-27-33-23-5-3-4-6-25(23)40-27)29(37)35-12-8-20(7-11-31)9-13-35/h3-6,15-16,20,24,32,34,36H,7-14,17-19H2,1-2H3/t24-/m0/s1
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 39n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082581
PNG
(CHEMBL143203 | N-(2-{1-[2-(3,3-Dimethyl-1,2,3,4-te...)
Show SMILES CC(=O)NCCC1CCN(CC1)C(=O)C(CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C26H43N7O4S/c1-18(34)29-13-9-19-10-14-33(15-11-19)24(35)21(7-5-12-30-25(27)28)32-38(36,37)22-8-4-6-20-16-26(2,3)17-31-23(20)22/h4,6,8,19,21,31-32H,5,7,9-17H2,1-3H3,(H,29,34)(H4,27,28,30)
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 43n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082573
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C23H38N6O4S/c1-16-14-18-4-2-6-20(21(18)27-15-16)34(32,33)28-19(5-3-10-26-23(24)25)22(31)29-11-7-17(8-12-29)9-13-30/h2,4,6,16-17,19,27-28,30H,3,5,7-15H2,1H3,(H4,24,25,26)
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 44n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibitory activity against human thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082591
PNG
(CHEMBL139606 | N-(2-{1-[5-Guanidino-2-(3-methyl-1,...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCNC(C)=O)CC1
Show InChI InChI=1S/C25H41N7O4S/c1-17-15-20-5-3-7-22(23(20)30-16-17)37(35,36)31-21(6-4-11-29-25(26)27)24(34)32-13-9-19(10-14-32)8-12-28-18(2)33/h3,5,7,17,19,21,30-31H,4,6,8-16H2,1-2H3,(H,28,33)(H4,26,27,29)
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 45n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082603
PNG
((R)-3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES C[C@H]1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C23H38N6O4S/c1-16-14-18-4-2-6-20(21(18)27-15-16)34(32,33)28-19(5-3-10-26-23(24)25)22(31)29-11-7-17(8-12-29)9-13-30/h2,4,6,16-17,19,27-28,30H,3,5,7-15H2,1H3,(H4,24,25,26)/t16-,19?/m1/s1
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 46n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090246
PNG
(3,3-Dimethyl-6-(2-ureido-ethyl)-1,2,3,4-tetrahydro...)
Show SMILES CC1(C)CNc2c(C1)cc(CCNC(N)=O)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C31H41FN6O4S2/c1-31(2)18-22-15-21(8-12-34-30(33)40)16-26(28(22)35-19-31)44(41,42)37-24(17-27-36-23-5-3-4-6-25(23)43-27)29(39)38-13-9-20(7-11-32)10-14-38/h3-6,15-16,20,24,35,37H,7-14,17-19H2,1-2H3,(H3,33,34,40)/t24-/m0/s1
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 47n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082580
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CC1(C)CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C24H40N6O4S/c1-24(2)15-18-5-3-7-20(21(18)28-16-24)35(33,34)29-19(6-4-11-27-23(25)26)22(32)30-12-8-17(9-13-30)10-14-31/h3,5,7,17,19,28-29,31H,4,6,8-16H2,1-2H3,(H4,25,26,27)
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 48n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082594
PNG
(CHEMBL356067 | N-[1-(3,4-Dihydro-1H-isoquinoline-2...)
Show SMILES CC(C)(c1ccccc1)c1cccc(c1)S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C30H37N5O3S/c1-30(2,24-12-4-3-5-13-24)25-14-8-15-26(20-25)39(37,38)34-27(16-9-18-33-29(31)32)28(36)35-19-17-22-10-6-7-11-23(22)21-35/h3-8,10-15,20,27,34H,9,16-19,21H2,1-2H3,(H4,31,32,33)
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 49n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082573
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCO)CC1
Show InChI InChI=1S/C23H38N6O4S/c1-16-14-18-4-2-6-20(21(18)27-15-16)34(32,33)28-19(5-3-10-26-23(24)25)22(31)29-11-7-17(8-12-29)9-13-30/h2,4,6,16-17,19,27-28,30H,3,5,7-15H2,1H3,(H4,24,25,26)
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 52n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082597
PNG
(2,2-Dimethyl-propionic acid 2-{1-[2-(6-chloro-3,3-...)
Show SMILES CC(C)(C)C(=O)OCCC1CCN(CC1)C(=O)C(CCCNC(N)=N)NS(=O)(=O)c1cc(Cl)cc2CC(C)(C)CNc12
Show InChI InChI=1S/C29H47ClN6O5S/c1-28(2,3)26(38)41-14-10-19-8-12-36(13-9-19)25(37)22(7-6-11-33-27(31)32)35-42(39,40)23-16-21(30)15-20-17-29(4,5)18-34-24(20)23/h15-16,19,22,34-35H,6-14,17-18H2,1-5H3,(H4,31,32,33)
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 56n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090238
PNG
(3,3-Dimethyl-6-{3-[4-(2-morpholin-4-yl-2-oxo-ethyl...)
Show SMILES CC1(C)CNc2c(C1)cc(CCC(=O)N1CCN(CC(=O)N3CCOCC3)CC1)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C41H56FN7O6S2/c1-41(2)26-31-23-30(7-8-37(50)47-17-15-46(16-18-47)27-38(51)48-19-21-55-22-20-48)24-35(39(31)43-28-41)57(53,54)45-33(25-36-44-32-5-3-4-6-34(32)56-36)40(52)49-13-10-29(9-12-42)11-14-49/h3-6,23-24,29,33,43,45H,7-22,25-28H2,1-2H3/t33-/m0/s1
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 57n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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 61n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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 61n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082602
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CO)CC1
Show InChI InChI=1S/C22H36N6O4S/c1-15-12-17-4-2-6-19(20(17)26-13-15)33(31,32)27-18(5-3-9-25-22(23)24)21(30)28-10-7-16(14-29)8-11-28/h2,4,6,15-16,18,26-27,29H,3,5,7-14H2,1H3,(H4,23,24,25)
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 64n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090245
PNG
(6-Hydroxymethyl-3,3-dimethyl-1,2,3,4-tetrahydro-qu...)
Show SMILES CC1(C)CNc2c(C1)cc(CO)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C29H37FN4O4S2/c1-29(2)16-21-13-20(17-35)14-25(27(21)31-18-29)40(37,38)33-23(15-26-32-22-5-3-4-6-24(22)39-26)28(36)34-11-8-19(7-10-30)9-12-34/h3-6,13-14,19,23,31,33,35H,7-12,15-18H2,1-2H3/t23-/m0/s1
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 64n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082610
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCCCC1CO
Show InChI InChI=1S/C22H36N6O4S/c1-15-12-16-6-4-9-19(20(16)26-13-15)33(31,32)27-18(8-5-10-25-22(23)24)21(30)28-11-3-2-7-17(28)14-29/h4,6,9,15,17-18,26-27,29H,2-3,5,7-8,10-14H2,1H3,(H4,23,24,25)
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 64n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50082591
PNG
(CHEMBL139606 | N-(2-{1-[5-Guanidino-2-(3-methyl-1,...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCNC(C)=O)CC1
Show InChI InChI=1S/C25H41N7O4S/c1-17-15-20-5-3-7-22(23(20)30-16-17)37(35,36)31-21(6-4-11-29-25(26)27)24(34)32-13-9-19(10-14-32)8-12-28-18(2)33/h3,5,7,17,19,21,30-31H,4,6,8-16H2,1-2H3,(H,28,33)(H4,26,27,29)
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 66n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibitory activity against human thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090248
PNG
(CHEMBL43397 | Methyl-carbamic acid 8-{(S)-1-benzot...)
Show SMILES CNC(=O)OCc1cc2CC(C)(C)CNc2c(c1)S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C31H40FN5O5S2/c1-31(2)17-22-14-21(18-42-30(39)33-3)15-26(28(22)34-19-31)44(40,41)36-24(16-27-35-23-6-4-5-7-25(23)43-27)29(38)37-12-9-20(8-11-32)10-13-37/h4-7,14-15,20,24,34,36H,8-13,16-19H2,1-3H3,(H,33,39)/t24-/m0/s1
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 77n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082592
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC[C@H]1CO
Show InChI InChI=1S/C21H34N6O4S/c1-14-11-15-5-2-8-18(19(15)25-12-14)32(30,31)26-17(7-3-9-24-21(22)23)20(29)27-10-4-6-16(27)13-28/h2,5,8,14,16-17,25-26,28H,3-4,6-7,9-13H2,1H3,(H4,22,23,24)/t14?,16-,17?/m0/s1
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 80n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090241
PNG
(3-(8-{(S)-1-Benzothiazol-2-ylmethyl-2-[4-(2-fluoro...)
Show SMILES CC1(C)CNc2c(C1)cc(CCC(O)=O)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C31H39FN4O5S2/c1-31(2)18-22-15-21(7-8-28(37)38)16-26(29(22)33-19-31)43(40,41)35-24(17-27-34-23-5-3-4-6-25(23)42-27)30(39)36-13-10-20(9-12-32)11-14-36/h3-6,15-16,20,24,33,35H,7-14,17-19H2,1-2H3,(H,37,38)/t24-/m0/s1
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 82n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090242
PNG
(4-(8-{(S)-1-Benzothiazol-2-ylmethyl-2-[4-(2-fluoro...)
Show SMILES CC1(C)CNc2c(C1)cc(CCCC(O)=O)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C32H41FN4O5S2/c1-32(2)19-23-16-22(6-5-9-29(38)39)17-27(30(23)34-20-32)44(41,42)36-25(18-28-35-24-7-3-4-8-26(24)43-28)31(40)37-14-11-21(10-13-33)12-15-37/h3-4,7-8,16-17,21,25,34,36H,5-6,9-15,18-20H2,1-2H3,(H,38,39)/t25-/m0/s1
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 94n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082595
PNG
(CHEMBL140469 | N-[4-Guanidino-1-(pyrrolidine-1-car...)
Show SMILES CC(C)(c1ccccc1)c1cccc(c1)S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1
Show InChI InChI=1S/C25H35N5O3S/c1-25(2,19-10-4-3-5-11-19)20-12-8-13-21(18-20)34(32,33)29-22(14-9-15-28-24(26)27)23(31)30-16-6-7-17-30/h3-5,8,10-13,18,22,29H,6-7,9,14-17H2,1-2H3,(H4,26,27,28)
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 110n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
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))		BDBM50090253
PNG
(6-(3-Hydroxy-propyl)-3,3-dimethyl-1,2,3,4-tetrahyd...)
Show SMILES CC1(C)CNc2c(C1)cc(CCCO)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C31H41FN4O4S2/c1-31(2)19-23-16-22(6-5-15-37)17-27(29(23)33-20-31)42(39,40)35-25(18-28-34-24-7-3-4-8-26(24)41-28)30(38)36-13-10-21(9-12-32)11-14-36/h3-4,7-8,16-17,21,25,33,35,37H,5-6,9-15,18-20H2,1-2H3/t25-/m0/s1
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 119n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50090251
PNG
(6-(2-Methoxy-ethoxymethoxymethyl)-3,3-dimethyl-1,2...)
Show SMILES COCCOCOCc1cc2CC(C)(C)CNc2c(c1)S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C33H45FN4O6S2/c1-33(2)19-25-16-24(20-44-22-43-15-14-42-3)17-29(31(25)35-21-33)46(40,41)37-27(18-30-36-26-6-4-5-7-28(26)45-30)32(39)38-12-9-23(8-11-34)10-13-38/h4-7,16-17,23,27,35,37H,8-15,18-22H2,1-3H3/t27-/m0/s1
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 125n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Evaluated for the binding affinity against thrombin

Bioorg Med Chem Lett 10: 1567-70 (2000)


BindingDB Entry DOI: 10.7270/Q2RX9BBS
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


(Bos taurus (Bovine))		BDBM50082572
PNG
(CHEMBL337532 | Pentanedioic acid mono-(2-{1-[5-gua...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCOC(=O)CCCC(O)=O)CC1
Show InChI InChI=1S/C28H44N6O7S/c1-19-17-21-5-2-7-23(26(21)32-18-19)42(39,40)33-22(6-4-13-31-28(29)30)27(38)34-14-10-20(11-15-34)12-16-41-25(37)9-3-8-24(35)36/h2,5,7,19-20,22,32-33H,3-4,6,8-18H2,1H3,(H,35,36)(H4,29,30,31)
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 170n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))		BDBM50082587
PNG
(3-Methyl-1,2,3,4-tetrahydro-quinoline-8-sulfonic a...)
Show SMILES CC1CNc2c(C1)cccc2S(=O)(=O)NC(CCCNC(N)=N)C(=O)N1CCC(CCCO)CC1
Show InChI InChI=1S/C24H40N6O4S/c1-17-15-19-6-2-8-21(22(19)28-16-17)35(33,34)29-20(7-3-11-27-24(25)26)23(32)30-12-9-18(10-13-30)5-4-14-31/h2,6,8,17-18,20,28-29,31H,3-5,7,9-16H2,1H3,(H4,25,26,27)
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 185n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine thrombin

J Med Chem 42: 4584-603 (1999)


BindingDB Entry DOI: 10.7270/Q28G8MDS
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
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