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Compile Data Set for Download or QSAR

Found 206 hits with Last Name = 'talbot' and Initial = 'm'   
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


(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))		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


(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


(Homo sapiens (Human))		BDBM50073296
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES CNc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H40FN5O4S/c1-33-26-9-7-25(8-10-26)20-29(31(39)37-17-13-23(11-15-32)14-18-37)36-42(40,41)30-21-34-16-12-28(30)35-27(22-38)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,27,29,33,36,38H,11,13-15,17-20,22H2,1H3,(H,34,35)/t27-,29-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076828
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES CNc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C30H38FN5O4S/c1-32-25-9-7-24(8-10-25)29(30(38)36-17-13-22(11-15-31)14-18-36)35-41(39,40)28-20-33-16-12-27(28)34-26(21-37)19-23-5-3-2-4-6-23/h2-10,12,16,20,22,26,29,32,35,37H,11,13-15,17-19,21H2,1H3,(H,33,34)/t26-,29-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin

Bioorg Med Chem Lett 9: 1103-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SB44XG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076819
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES Nc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C29H36FN5O4S/c30-14-10-21-12-16-35(17-13-21)29(37)28(23-6-8-24(31)9-7-23)34-40(38,39)27-19-32-15-11-26(27)33-25(20-36)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,25,28,34,36H,10,12-14,16-18,20,31H2,(H,32,33)/t25-,28-/m0/s1
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 13n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin

Bioorg Med Chem Lett 9: 1103-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SB44XG
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


(Homo sapiens (Human))		BDBM50073308
PNG
(4-[(R)-2-(4-Methoxy-phenyl)-1-methyl-ethylamino]-p...)
Show SMILES COc1ccc(C[C@@H](C)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H40FN5O4S/c1-22(19-24-5-9-27(41-2)10-6-24)35-28-12-16-34-21-30(28)42(39,40)36-29(20-25-3-7-26(33)8-4-25)31(38)37-17-13-23(11-15-32)14-18-37/h3-10,12,16,21-23,29,36H,11,13-15,17-20,33H2,1-2H3,(H,34,35)/t22-,29+/m1/s1
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 15n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076823
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES NC(=N)NCC[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C26H38FN7O4S/c27-11-6-19-9-14-34(15-10-19)25(36)23(8-13-31-26(28)29)33-39(37,38)24-17-30-12-7-22(24)32-21(18-35)16-20-4-2-1-3-5-20/h1-5,7,12,17,19,21,23,33,35H,6,8-11,13-16,18H2,(H,30,32)(H4,28,29,31)/t21-,23-/m0/s1
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 16n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin

Bioorg Med Chem Lett 9: 1103-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SB44XG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073307
PNG
(4-((R)-1-Methyl-2-phenyl-ethylamino)-pyridine-3-su...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C30H38FN5O3S/c1-22(19-24-5-3-2-4-6-24)34-27-12-16-33-21-29(27)40(38,39)35-28(20-25-7-9-26(32)10-8-25)30(37)36-17-13-23(11-15-31)14-18-36/h2-10,12,16,21-23,28,35H,11,13-15,17-20,32H2,1H3,(H,33,34)/t22-,28+/m1/s1
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 18n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073302
PNG
(4-((S)-2-Cyclohexyl-1-hydroxymethyl-ethylamino)-py...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)CC2CCCCC2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C30H44FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h6-9,11,15,20,22-23,26,28,35,37H,1-5,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1
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 18n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073290
PNG
(4-{(S)-1-Benzyl-2-[bis-(2-methoxy-ethyl)-amino]-et...)
Show SMILES COCCN(CCOC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C36H51FN6O5S/c1-47-22-20-42(21-23-48-2)27-32(24-29-6-4-3-5-7-29)40-33-13-17-39-26-35(33)49(45,46)41-34(25-30-8-10-31(38)11-9-30)36(44)43-18-14-28(12-16-37)15-19-43/h3-11,13,17,26,28,32,34,41H,12,14-16,18-25,27,38H2,1-2H3,(H,39,40)/t32-,34-/m0/s1
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 19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
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


(Homo sapiens (Human))		BDBM50073283
PNG
(4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...)
Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1
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 19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro inhibtion of human thrombin.

Bioorg Med Chem Lett 9: 737-42 (1999)


BindingDB Entry DOI: 10.7270/Q2BG2N6V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073297
PNG
(4-[(S)-1-(4-Hydroxy-piperidin-1-ylmethyl)-2-phenyl...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCC(O)CC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C35H47FN6O4S/c36-16-10-26-12-20-42(21-13-26)35(44)33(23-28-6-8-29(37)9-7-28)40-47(45,46)34-24-38-17-11-32(34)39-30(22-27-4-2-1-3-5-27)25-41-18-14-31(43)15-19-41/h1-9,11,17,24,26,30-31,33,40,43H,10,12-16,18-23,25,37H2,(H,38,39)/t30-,33-/m0/s1
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 19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073283
PNG
(4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...)
Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1
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 19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073283
PNG
(4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...)
Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1
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 19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro inhibtion of human thrombin.

Bioorg Med Chem Lett 9: 737-42 (1999)


BindingDB Entry DOI: 10.7270/Q2BG2N6V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073297
PNG
(4-[(S)-1-(4-Hydroxy-piperidin-1-ylmethyl)-2-phenyl...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCC(O)CC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C35H47FN6O4S/c36-16-10-26-12-20-42(21-13-26)35(44)33(23-28-6-8-29(37)9-7-28)40-47(45,46)34-24-38-17-11-32(34)39-30(22-27-4-2-1-3-5-27)25-41-18-14-31(43)15-19-41/h1-9,11,17,24,26,30-31,33,40,43H,10,12-16,18-23,25,37H2,(H,38,39)/t30-,33-/m0/s1
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 19n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro inhibtion of human thrombin.

Bioorg Med Chem Lett 9: 737-42 (1999)


BindingDB Entry DOI: 10.7270/Q2BG2N6V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073298
PNG
(4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1
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 22n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073298
PNG
(4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1
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 22n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro inhibtion of human thrombin.

Bioorg Med Chem Lett 9: 737-42 (1999)


BindingDB Entry DOI: 10.7270/Q2BG2N6V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073298
PNG
(4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1
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 22n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro inhibtion of human thrombin.

Bioorg Med Chem Lett 9: 737-42 (1999)


BindingDB Entry DOI: 10.7270/Q2BG2N6V
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))		BDBM50077057
PNG
(3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...)
Show SMILES CNC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C30H40N6O4S2/c1-30(2)18-21-7-6-10-25(27(21)33-19-30)42(39,40)35-23(17-26-34-22-8-4-5-9-24(22)41-26)28(37)36-15-12-20(13-16-36)11-14-32-29(38)31-3/h4-10,20,23,33,35H,11-19H2,1-3H3,(H2,31,32,38)/t23-/m0/s1
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 24n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)

Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073294
PNG
(4-((S)-1-Benzyl-2-dimethylamino-ethylamino)-pyridi...)
Show SMILES CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C32H43FN6O3S/c1-38(2)23-28(20-25-6-4-3-5-7-25)36-29-13-17-35-22-31(29)43(41,42)37-30(21-26-8-10-27(34)11-9-26)32(40)39-18-14-24(12-16-33)15-19-39/h3-11,13,17,22,24,28,30,37H,12,14-16,18-21,23,34H2,1-2H3,(H,35,36)/t28-,30-/m0/s1
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 24n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073287
PNG
(4-[(S)-2-(4-Acetyl-piperazin-1-yl)-1-benzyl-ethyla...)
Show SMILES CC(=O)N1CCN(C[C@H](Cc2ccccc2)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)CC1
Show InChI InChI=1S/C36H48FN7O4S/c1-27(45)43-21-19-42(20-22-43)26-32(23-29-5-3-2-4-6-29)40-33-12-16-39-25-35(33)49(47,48)41-34(24-30-7-9-31(38)10-8-30)36(46)44-17-13-28(11-15-37)14-18-44/h2-10,12,16,25,28,32,34,41H,11,13-15,17-24,26,38H2,1H3,(H,39,40)/t32-,34-/m0/s1
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 24n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073294
PNG
(4-((S)-1-Benzyl-2-dimethylamino-ethylamino)-pyridi...)
Show SMILES CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C32H43FN6O3S/c1-38(2)23-28(20-25-6-4-3-5-7-25)36-29-13-17-35-22-31(29)43(41,42)37-30(21-26-8-10-27(34)11-9-26)32(40)39-18-14-24(12-16-33)15-19-39/h3-11,13,17,22,24,28,30,37H,12,14-16,18-21,23,34H2,1-2H3,(H,35,36)/t28-,30-/m0/s1
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 24n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro inhibtion of human thrombin.

Bioorg Med Chem Lett 9: 737-42 (1999)


BindingDB Entry DOI: 10.7270/Q2BG2N6V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073305
PNG
(4-((S)-1-Benzyl-2-piperidin-1-yl-ethylamino)-pyrid...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCCCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C35H47FN6O3S/c36-17-13-27-15-21-42(22-16-27)35(43)33(24-29-9-11-30(37)12-10-29)40-46(44,45)34-25-38-18-14-32(34)39-31(23-28-7-3-1-4-8-28)26-41-19-5-2-6-20-41/h1,3-4,7-12,14,18,25,27,31,33,40H,2,5-6,13,15-17,19-24,26,37H2,(H,38,39)/t31-,33-/m0/s1
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 25n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
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 Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)

Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
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))		BDBM50076837
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES Nc1cc(ccc1O)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C29H36FN5O5S/c30-12-8-20-10-14-35(15-11-20)29(38)28(22-6-7-26(37)24(31)17-22)34-41(39,40)27-18-32-13-9-25(27)33-23(19-36)16-21-4-2-1-3-5-21/h1-7,9,13,17-18,20,23,28,34,36-37H,8,10-12,14-16,19,31H2,(H,32,33)/t23-,28-/m0/s1
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 26n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin

Bioorg Med Chem Lett 9: 1103-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SB44XG
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))		BDBM50073306
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCCl)CC2)cc1
Show InChI InChI=1S/C30H38ClN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1
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 27n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
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))		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


(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))		BDBM50075870
PNG
(4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...)
Show SMILES OCCOC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(CCCl)CC1
Show InChI InChI=1S/C32H41ClN4O6S/c33-14-10-24-12-16-37(17-13-24)32(40)30(21-26-6-8-28(39)9-7-26)36-44(41,42)31-22-34-15-11-29(31)35-27(23-43-19-18-38)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,27,30,36,38-39H,10,12-14,16-21,23H2,(H,34,35)/t27-,30-/m0/s1
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 28n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro inhibtion of human thrombin.

Bioorg Med Chem Lett 9: 737-42 (1999)


BindingDB Entry DOI: 10.7270/Q2BG2N6V
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


(Homo sapiens (Human))		BDBM50073299
PNG
(4-((S)-2-Cyclohexyl-1-methylaminomethyl-ethylamino...)
Show SMILES CNC[C@H](CC1CCCCC1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C31H47FN6O3S/c1-34-21-27(19-24-5-3-2-4-6-24)36-28-12-16-35-22-30(28)42(40,41)37-29(20-25-7-9-26(33)10-8-25)31(39)38-17-13-23(11-15-32)14-18-38/h7-10,12,16,22-24,27,29,34,37H,2-6,11,13-15,17-21,33H2,1H3,(H,35,36)/t27-,29-/m0/s1
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 33n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
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


(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))		BDBM50073288
PNG
(4-((S)-1-Methylaminomethyl-2-phenyl-ethylamino)-py...)
Show SMILES CNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C31H41FN6O3S/c1-34-21-27(19-24-5-3-2-4-6-24)36-28-12-16-35-22-30(28)42(40,41)37-29(20-25-7-9-26(33)10-8-25)31(39)38-17-13-23(11-15-32)14-18-38/h2-10,12,16,22-23,27,29,34,37H,11,13-15,17-21,33H2,1H3,(H,35,36)/t27-,29-/m0/s1
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 35n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50076830
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES COc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C30H37FN4O5S/c1-40-26-9-7-24(8-10-26)29(30(37)35-17-13-22(11-15-31)14-18-35)34-41(38,39)28-20-32-16-12-27(28)33-25(21-36)19-23-5-3-2-4-6-23/h2-10,12,16,20,22,25,29,34,36H,11,13-15,17-19,21H2,1H3,(H,32,33)/t25-,29-/m0/s1
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 36n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin

Bioorg Med Chem Lett 9: 1103-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SB44XG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50073304
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES COc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
Show InChI InChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)20-29(31(38)36-17-13-23(11-15-32)14-18-36)35-42(39,40)30-21-33-16-12-28(30)34-26(22-37)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(H,33,34)/t26-,29-/m0/s1
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 36n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
In vitro binding affinity for human thrombin.

Bioorg Med Chem Lett 8: 3583-8 (1999)


BindingDB Entry DOI: 10.7270/Q24B30GQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50077049
PNG
(CHEMBL24186 | Methyl-carbamic acid 2-{1-[(S)-3-ben...)
Show SMILES CNC(=O)OCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12
Show InChI InChI=1S/C30H39N5O5S2/c1-30(2)18-21-7-6-10-25(27(21)32-19-30)42(38,39)34-23(17-26-33-22-8-4-5-9-24(22)41-26)28(36)35-14-11-20(12-15-35)13-16-40-29(37)31-3/h4-10,20,23,32,34H,11-19H2,1-3H3,(H,31,37)/t23-/m0/s1
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 38n/an/an/an/an/an/an/an/a



Novartis Horsham Research Center

Curated by ChEMBL


Assay Description
Inhibition of human thrombin (in vitro)

Bioorg Med Chem Lett 9: 1317-22 (1999)


BindingDB Entry DOI: 10.7270/Q2ZW1K31
More data for this
Ligand-Target Pair
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