Compile Data Set for Download or QSAR

Found 481 hits with Last Name = 'butler' and Initial = 'k'   

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
Protein arginine N-methyltransferase 6 (Homo sapiens (Human))	BDBM178103 (MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...) Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.800	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto					Assay Description In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...				ACS Chem Biol 11: 772-81 (2016) Article DOI: 10.1021/acschembio.5b00839 BindingDB Entry DOI: 10.7270/Q2765D4H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50591671 (CHEMBL5191603) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)n2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSCc2cccc(CSC[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1)n2)C(C)C)[C@@H](C)O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00056 BindingDB Entry DOI: 10.7270/Q26977J9
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 8 (Homo sapiens (Human))	BDBM178103 (MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...) Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.30	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto					Assay Description In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...				ACS Chem Biol 11: 772-81 (2016) Article DOI: 10.1021/acschembio.5b00839 BindingDB Entry DOI: 10.7270/Q2765D4H
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50591673 (CHEMBL5198400) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00056 BindingDB Entry DOI: 10.7270/Q26977J9
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50591672 (CHEMBL5184798) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00056 BindingDB Entry DOI: 10.7270/Q26977J9
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50591674 (CHEMBL5173140) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)[C@@H](C)O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00056 BindingDB Entry DOI: 10.7270/Q26977J9
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 6 (Homo sapiens (Human))	BDBM178102 (N1-Methyl-N1-((4-(3-(trifluoromethyl)phenyl)-1H-py...) Show SMILES CN(CCN)Cc1c[nH]cc1-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C15H18F3N3/c1-21(6-5-19)10-12-8-20-9-14(12)11-3-2-4-13(7-11)15(16,17)18/h2-4,7-9,20H,5-6,10,19H2,1H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto					Assay Description In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...				ACS Chem Biol 11: 772-81 (2016) Article DOI: 10.1021/acschembio.5b00839 BindingDB Entry DOI: 10.7270/Q2765D4H
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082611 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.70	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 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 (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)	PDB UniProtKB/SwissProt 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 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 (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 (Bos taurus (Bovine))	BDBM50082578 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.60	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 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
Coagulation factor XI (Homo sapiens (Human))	BDBM50591676 (CHEMBL5202369) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSC\C=C\CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:16,108| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00056 BindingDB Entry DOI: 10.7270/Q26977J9
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 1 [11-371] (Homo sapiens (Human))	BDBM178103 (MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...) Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	11	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto					Assay Description In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...				ACS Chem Biol 11: 772-81 (2016) Article DOI: 10.1021/acschembio.5b00839 BindingDB Entry DOI: 10.7270/Q2765D4H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50082589 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	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 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 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	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 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 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	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 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
Protein arginine N-methyltransferase 8 (Homo sapiens (Human))	BDBM178102 (N1-Methyl-N1-((4-(3-(trifluoromethyl)phenyl)-1H-py...) Show SMILES CN(CCN)Cc1c[nH]cc1-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C15H18F3N3/c1-21(6-5-19)10-12-8-20-9-14(12)11-3-2-4-13(7-11)15(16,17)18/h2-4,7-9,20H,5-6,10,19H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto					Assay Description In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...				ACS Chem Biol 11: 772-81 (2016) Article DOI: 10.1021/acschembio.5b00839 BindingDB Entry DOI: 10.7270/Q2765D4H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073283 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	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 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))	BDBM50082589 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	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 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))	BDBM50073297 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	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 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))	BDBM50073283 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	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 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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	22	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 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 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	22	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 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
Histone-arginine methyltransferase CARM1 (Homo sapiens (Human))	BDBM178103 (MS023 (Compound 3) | N1-((4-(4-isopropoxyphenyl)-1...) Show SMILES CC(C)Oc1ccc(cc1)-c1c[nH]cc1CN(C)CCN Show InChI InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	23	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto					Assay Description In brief, the tritiated S-adenosyl-L-methionine (3HSAM, PerkinElmer Life Sciences) was used as the donor of methyl group. The (3H) methylated biotin ...				ACS Chem Biol 11: 772-81 (2016) Article DOI: 10.1021/acschembio.5b00839 BindingDB Entry DOI: 10.7270/Q2765D4H
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082598 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	23	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 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 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	23	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 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))	BDBM50073294 (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	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 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))	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 (Bos taurus (Bovine))	BDBM50082612 (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)	PDB UniProtKB/SwissProt 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 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 (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))	BDBM50075870 (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	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 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
Coagulation factor XI (Homo sapiens (Human))	BDBM50591678 (CHEMBL5174448) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC\C=C\CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSC\C=C\CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@@H](N)CO |r,t:29,103| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00056 BindingDB Entry DOI: 10.7270/Q26977J9
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50082580 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	32	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 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))	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))	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 (Bos taurus (Bovine))	BDBM50082608 (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)	PDB UniProtKB/SwissProt 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 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))	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))	BDBM50073295 (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(CCF)CC2)cc1 Show InChI InChI=1S/C30H38FN5O4S/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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	39	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 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))	BDBM50073295 (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(CCF)CC2)cc1 Show InChI InChI=1S/C30H38FN5O4S/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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	39	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 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))	BDBM50075873 (4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...) Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccc(OC)cc1 Show InChI InChI=1S/C31H41N5O5S/c1-3-22-13-16-36(17-14-22)31(38)29(19-24-4-8-25(32)9-5-24)35-42(39,40)30-20-33-15-12-28(30)34-26(21-37)18-23-6-10-27(41-2)11-7-23/h4-12,15,20,22,26,29,35,37H,3,13-14,16-19,21,32H2,1-2H3,(H,33,34)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	40	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 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))	BDBM50082581 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	43	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 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 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	44	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 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 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	45	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 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 ((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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	46	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 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 (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 (Bos taurus (Bovine))	BDBM50082580 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	48	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 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))	BDBM50073292 (4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](COCCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C32H42FN5O5S/c33-14-10-24-12-16-38(17-13-24)32(40)30(21-26-6-8-27(34)9-7-26)37-44(41,42)31-22-35-15-11-29(31)36-28(23-43-19-18-39)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,28,30,37,39H,10,12-14,16-21,23,34H2,(H,35,36)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	49	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 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))	BDBM50073292 (4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](COCCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C32H42FN5O5S/c33-14-10-24-12-16-38(17-13-24)32(40)30(21-26-6-8-27(34)9-7-26)37-44(41,42)31-22-35-15-11-29(31)36-28(23-43-19-18-39)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,28,30,37,39H,10,12-14,16-21,23,34H2,(H,35,36)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	49	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 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))	BDBM50082594 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	49	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 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 (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)	PDB UniProtKB/SwissProt 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 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

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