Compile Data Set for Download or QSAR

Found 677 hits with Last Name = 'cockcroft' and Initial = 'x'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50156495 (8-(dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-chro...) Show SMILES O=c1cc(oc2c(cccc12)-c1cccc2c3ccccc3sc12)N1CCOCC1 Show InChI InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Natural Sciences--Chemistry Curated by ChEMBL					Assay Description Inhibitory activity against DNA-dependent protein kinase receptor				J Med Chem 48: 7829-46 (2005) Article DOI: 10.1021/jm050444b BindingDB Entry DOI: 10.7270/Q2Z31Z60
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50090249 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090249 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077057 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077058 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077058 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090247 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090250 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077049 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090243 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090246 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077053 ((2-{1-[(S)-3-Benzothiazol-2-yl-2-(3,3-dimethyl-1,2...) Show SMILES CC(C)(C)OC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12 Show InChI InChI=1S/C33H45N5O5S2/c1-32(2,3)43-31(40)34-16-13-22-14-17-38(18-15-22)30(39)25(19-28-36-24-10-6-7-11-26(24)44-28)37-45(41,42)27-12-8-9-23-20-33(4,5)21-35-29(23)27/h6-12,22,25,35,37H,13-21H2,1-5H3,(H,34,40)/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077044 ((2-{1-[(S)-3-Benzothiazol-2-yl-2-(3,3-dimethyl-1,2...) Show SMILES COC(=O)NCCC1CCN(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)35-15-12-20(13-16-35)11-14-31-29(37)40-3/h4-10,20,23,32,34H,11-19H2,1-3H3,(H,31,37)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090238 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090245 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077043 (3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...) Show SMILES CCNC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12 Show InChI InChI=1S/C31H42N6O4S2/c1-4-32-30(39)33-15-12-21-13-16-37(17-14-21)29(38)24(18-27-35-23-9-5-6-10-25(23)42-27)36-43(40,41)26-11-7-8-22-19-31(2,3)20-34-28(22)26/h5-11,21,24,34,36H,4,12-20H2,1-3H3,(H2,32,33,39)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090248 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077056 (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(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/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090241 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077042 (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(CCCl)CC1 Show InChI InChI=1S/C28H35ClN4O3S2/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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	93	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090242 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	94	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090226 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	118	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	118	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077052 (1N-(2-{1-[3-benzo[d][1,3]thiazol-2-yl-2-(3,3-dimet...) Show SMILES CNS(=O)(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12 Show InChI InChI=1S/C29H40N6O5S3/c1-29(2)18-21-7-6-10-25(27(21)31-19-29)42(37,38)34-23(17-26-33-22-8-4-5-9-24(22)41-26)28(36)35-15-12-20(13-16-35)11-14-32-43(39,40)30-3/h4-10,20,23,30-32,34H,11-19H2,1-3H3/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090251 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	125	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077046 (3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...) Show SMILES CCCCNC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12 Show InChI InChI=1S/C33H46N6O4S2/c1-4-5-16-34-32(41)35-17-13-23-14-18-39(19-15-23)31(40)26(20-29-37-25-10-6-7-11-27(25)44-29)38-45(42,43)28-12-8-9-24-21-33(2,3)22-36-30(24)28/h6-12,23,26,36,38H,4-5,13-22H2,1-3H3,(H2,34,35,41)/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	182	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077050 (3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...) Show SMILES CCC1CCN(CC1)C(=O)[C@H](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/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090231 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	248	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077047 (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)N1CCN(CCO)CC1 Show InChI InChI=1S/C27H35N5O4S2/c1-27(2)17-19-6-5-9-23(25(19)28-18-27)38(35,36)30-21(16-24-29-20-7-3-4-8-22(20)37-24)26(34)32-12-10-31(11-13-32)14-15-33/h3-9,21,28,30,33H,10-18H2,1-2H3/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090240 (8-{(S)-1-Benzothiazol-2-ylmethyl-2-[4-(2-fluoro-et...) Show SMILES CC1(C)CNc2c(C1)cc(cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1)C(O)=O Show InChI InChI=1S/C29H35FN4O5S2/c1-29(2)16-20-13-19(28(36)37)14-24(26(20)31-17-29)41(38,39)33-22(15-25-32-21-5-3-4-6-23(21)40-25)27(35)34-11-8-18(7-10-30)9-12-34/h3-6,13-14,18,22,31,33H,7-12,15-17H2,1-2H3,(H,36,37)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	359	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090236 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	452	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090239 ((8-{(S)-1-Benzothiazol-2-ylmethyl-2-[4-(2-fluoro-e...) Show SMILES CC1(C)CNc2c(C1)cc(CC(O)=O)cc2S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C30H37FN4O5S2/c1-30(2)17-21-13-20(15-27(36)37)14-25(28(21)32-18-30)42(39,40)34-23(16-26-33-22-5-3-4-6-24(22)41-26)29(38)35-11-8-19(7-10-31)9-12-35/h3-6,13-14,19,23,32,34H,7-12,15-18H2,1-2H3,(H,36,37)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077051 (CHEMBL28272 | N-(2-{1-[(S)-3-Benzothiazol-2-yl-2-(...) Show SMILES CC(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12 Show InChI InChI=1S/C30H39N5O4S2/c1-20(36)31-14-11-21-12-15-35(16-13-21)29(37)24(17-27-33-23-8-4-5-9-25(23)40-27)34-41(38,39)26-10-6-7-22-18-30(2,3)19-32-28(22)26/h4-10,21,24,32,34H,11-19H2,1-3H3,(H,31,36)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	654	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090252 (8-{(S)-1-Benzothiazol-2-ylmethyl-2-[4-(2-fluoro-et...) Show SMILES CCOC(=O)c1cc2CC(C)(C)CNc2c(c1)S(=O)(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C31H39FN4O5S2/c1-4-41-30(38)21-15-22-18-31(2,3)19-33-28(22)26(16-21)43(39,40)35-24(17-27-34-23-7-5-6-8-25(23)42-27)29(37)36-13-10-20(9-12-32)11-14-36/h5-8,15-16,20,24,33,35H,4,9-14,17-19H2,1-3H3/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	723	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50090235 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077054 (3,3-Dimethyl-1,2,3,4-tetrahydro-quinoline-8-sulfon...) Show SMILES CN(C)C(=O)NCCC1CCN(CC1)C(=O)[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1cccc2CC(C)(C)CNc12 Show InChI InChI=1S/C31H42N6O4S2/c1-31(2)19-22-8-7-11-26(28(22)33-20-31)43(40,41)35-24(18-27-34-23-9-5-6-10-25(23)42-27)29(38)37-16-13-21(14-17-37)12-15-32-30(39)36(3)4/h5-11,21,24,33,35H,12-20H2,1-4H3,(H,32,39)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50077048 (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(CCN)CC1 Show InChI InChI=1S/C28H37N5O3S2/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,10-18,29H2,1-2H3/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Serine protease 1 (Homo sapiens (Human))	BDBM50366643 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.32E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.57E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.19E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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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