Compile Data Set for Download or QSAR

Found 7094 hits of ki data for polymerid = 334,50005685,50007208,5023,5513,5525,8073   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Prothrombin (Homo sapiens (Human))	BDBM50079482 (Arginyl Ketomethylene analogue | CHEMBL410589) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(N)=O)C(O)=O Show InChI InChI=1S/C92H140N22O30S/c1-4-49(2)78(90(142)114-38-14-21-65(114)86(138)106-58(29-33-75(125)126)81(133)105-57(28-32-74(123)124)80(132)102-50(3)79(131)109-61(40-52-17-9-6-10-18-52)83(135)108-60(91(143)144)27-31-68(94)117)111-87(139)66-22-13-37-113(66)89(141)59(30-34-76(127)128)107-82(134)62(41-53-23-25-54(115)26-24-53)110-84(136)63(42-77(129)130)103-72(121)46-100-70(119)44-98-69(118)43-99-71(120)45-101-73(122)48-145-47-67(116)56(19-11-35-97-92(95)96)104-85(137)64-20-12-36-112(64)88(140)55(93)39-51-15-7-5-8-16-51/h23-26,49-52,55-66,78,115H,4-22,27-48,93H2,1-3H3,(H2,94,117)(H,98,118)(H,99,120)(H,100,119)(H,101,122)(H,102,132)(H,103,121)(H,104,137)(H,105,133)(H,106,138)(H,107,134)(H,108,135)(H,109,131)(H,110,136)(H,111,139)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,143,144)(H4,95,96,97)/t49-,50+,55-,56+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66+,78+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079489 (Arginyl Ketomethylene analogue | CHEMBL428116) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN[C@@H]1CCCN1CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C100H153N25O33/c1-4-53(2)85(98(156)125-41-14-22-70(125)94(152)116-62(30-34-81(136)137)89(147)115-61(29-33-80(134)135)88(146)111-54(3)86(144)119-65(43-56-18-9-6-10-19-56)91(149)118-64(99(157)158)32-36-83(140)141)121-95(153)71-23-13-40-124(71)97(155)63(31-35-82(138)139)117-90(148)66(44-57-25-27-58(126)28-26-57)120-92(150)68(46-84(142)143)113-79(133)51-110-87(145)67(45-73(102)128)112-78(132)50-109-77(131)49-108-76(130)48-107-75(129)47-106-74-24-15-38-122(74)52-72(127)60(20-11-37-105-100(103)104)114-93(151)69-21-12-39-123(69)96(154)59(101)42-55-16-7-5-8-17-55/h25-28,53-56,59-71,74,85,106,126H,4-24,29-52,101H2,1-3H3,(H2,102,128)(H,107,129)(H,108,130)(H,109,131)(H,110,145)(H,111,146)(H,112,132)(H,113,133)(H,114,151)(H,115,147)(H,116,152)(H,117,148)(H,118,149)(H,119,144)(H,120,150)(H,121,153)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)(H4,103,104,105)/t53-,54+,59-,60+,61+,62+,63+,64-,65+,66+,67+,68+,69+,70+,71+,74+,85+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.000570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM14073 ((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...) Show SMILES [#6]-[#7]-[#6@H](-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r| Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000650	-17.3	4.5	n/a	n/a	n/a	n/a	7.4	37
Johnson & Johnson Pharmaceutical					Assay Description Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...				J Med Chem 48: 1984-2008 (2005) Article DOI: 10.1021/jm0303857 BindingDB Entry DOI: 10.7270/Q2X0658X
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM14073 ((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...) Show SMILES [#6]-[#7]-[#6@H](-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r| Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin				Bioorg Med Chem 16: 1562-95 (2008) Article DOI: 10.1016/j.bmc.2007.11.015 BindingDB Entry DOI: 10.7270/Q21J9BNH
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM14073 ((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...) Show SMILES [#6]-[#7]-[#6@H](-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r| Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity to human thrombin				J Med Chem 47: 769-87 (2004) Article DOI: 10.1021/jm030493t BindingDB Entry DOI: 10.7270/Q2251HN2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079476 (Arginyl Ketomethylene analogue | CHEMBL437873) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C99H151N25O34/c1-5-52(2)84(97(156)124-39-15-22-69(124)93(152)115-61(29-33-80(136)137)88(147)114-60(28-32-79(134)135)87(146)110-53(3)85(144)118-64(41-55-18-10-7-11-19-55)90(149)117-63(98(157)158)31-35-82(140)141)120-94(153)70-23-14-38-123(70)96(155)62(30-34-81(138)139)116-89(148)65(42-56-24-26-57(125)27-25-56)119-91(150)67(44-83(142)143)112-77(132)49-109-86(145)66(43-72(101)127)111-76(131)48-107-74(129)46-105-73(128)45-106-75(130)47-108-78(133)51-121(4)50-71(126)59(20-12-36-104-99(102)103)113-92(151)68-21-13-37-122(68)95(154)58(100)40-54-16-8-6-9-17-54/h24-27,52-55,58-70,84,125H,5-23,28-51,100H2,1-4H3,(H2,101,127)(H,105,128)(H,106,130)(H,107,129)(H,108,133)(H,109,145)(H,110,146)(H,111,131)(H,112,132)(H,113,151)(H,114,147)(H,115,152)(H,116,148)(H,117,149)(H,118,144)(H,119,150)(H,120,153)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)(H4,102,103,104)/t52-,53+,58-,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70+,84+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.000870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147818 ((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Nottingham Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 61: 3799-3822 (2018) Article DOI: 10.1021/acs.jmedchem.7b00772 BindingDB Entry DOI: 10.7270/Q2C2502H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50292202 (CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147818 ((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Binding affinity to thrombin (unknown origin)				Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50147824 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Binding affinity to thrombin (unknown origin)				Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147818 ((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50147818 ((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50079479 (Arginyl Ketomethylene analogue | CHEMBL407043) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C98H144N22O32/c1-4-52(2)83(96(150)120-40-14-21-71(120)92(146)111-63(32-35-79(130)131)85(139)110-62(31-34-78(128)129)86(140)113-67(44-57-25-29-59(122)30-26-57)88(142)114-65(42-55-17-9-6-10-18-55)89(143)116-69(97(151)152)46-82(136)137)117-93(147)72-22-13-39-119(72)95(149)64(33-36-80(132)133)112-87(141)66(43-56-23-27-58(121)28-24-56)115-90(144)68(45-81(134)135)108-77(127)51-106-75(125)49-104-74(124)48-105-76(126)50-107-84(138)53(3)103-47-73(123)61(19-11-37-102-98(100)101)109-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h23-30,52-55,60-72,83,103,121-122H,4-22,31-51,99H2,1-3H3,(H,104,124)(H,105,126)(H,106,125)(H,107,138)(H,108,127)(H,109,145)(H,110,139)(H,111,146)(H,112,141)(H,113,140)(H,114,142)(H,115,144)(H,116,143)(H,117,147)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,151,152)(H4,100,101,102)/t52-,53+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,83+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147824 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory potency against human thrombin				J Med Chem 47: 2995-3008 (2004) Article DOI: 10.1021/jm030303e BindingDB Entry DOI: 10.7270/Q270826B
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50147824 (2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1 Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50034582 (CHEMBL2448441 | Peptide boronate) Show SMILES Br.[H][C@@]12CC3CC(C3(C)C)[C@]1(C)OB(O2)C(CCC\C(S)=N\N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |TLB:11:10:7:5,THB:12:10:7:5,14:2:7:5| Show InChI InChI=1S/C37H50BN5O6S.BrH/c1-36(2)26-21-29(36)37(3)30(22-26)48-38(49-37)31(17-10-18-32(50)42-39)41-33(44)28-16-11-19-43(28)34(45)27(20-24-12-6-4-7-13-24)40-35(46)47-23-25-14-8-5-9-15-25;/h4-9,12-15,26-31H,10-11,16-23,39H2,1-3H3,(H,40,46)(H,41,44)(H,42,50);1H/t26?,27-,28-,29?,30+,31?,37-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against alpha thrombin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079485 (Arginyl Ketomethylene analogue | CHEMBL414489) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C99H144N22O33/c1-4-53(2)85(97(152)121-40-14-21-72(121)93(148)111-64(32-35-81(133)134)86(141)110-63(31-34-80(131)132)87(142)113-68(44-58-25-29-60(124)30-26-58)89(144)114-66(42-56-17-9-6-10-18-56)90(145)116-70(98(153)154)46-84(139)140)117-94(149)73-22-13-39-120(73)96(151)65(33-36-82(135)136)112-88(143)67(43-57-23-27-59(123)28-24-57)115-91(146)69(45-83(137)138)108-78(129)50-106-76(127)48-104-75(126)47-105-77(128)49-107-79(130)52-118(54(3)122)51-74(125)62(19-11-37-103-99(101)102)109-92(147)71-20-12-38-119(71)95(150)61(100)41-55-15-7-5-8-16-55/h23-30,53,55-56,61-73,85,123-124H,4-22,31-52,100H2,1-3H3,(H,104,126)(H,105,128)(H,106,127)(H,107,130)(H,108,129)(H,109,147)(H,110,141)(H,111,148)(H,112,143)(H,113,142)(H,114,144)(H,115,146)(H,116,145)(H,117,149)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,153,154)(H4,101,102,103)/t53-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,85+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079478 (Arginyl Ketomethylene analogue | CHEMBL414760) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C98H144N22O32/c1-4-53(2)84(96(150)120-40-14-21-71(120)92(146)110-63(32-35-80(131)132)85(139)109-62(31-34-79(129)130)86(140)112-67(44-57-25-29-59(122)30-26-57)88(142)113-65(42-55-17-9-6-10-18-55)89(143)115-69(97(151)152)46-83(137)138)116-93(147)72-22-13-39-119(72)95(149)64(33-36-81(133)134)111-87(141)66(43-56-23-27-58(121)28-24-56)114-90(144)68(45-82(135)136)107-77(127)50-105-75(125)48-103-74(124)47-104-76(126)49-106-78(128)52-117(3)51-73(123)61(19-11-37-102-98(100)101)108-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h23-30,53-55,60-72,84,121-122H,4-22,31-52,99H2,1-3H3,(H,103,124)(H,104,126)(H,105,125)(H,106,128)(H,107,127)(H,108,145)(H,109,139)(H,110,146)(H,111,141)(H,112,140)(H,113,142)(H,114,144)(H,115,143)(H,116,147)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,151,152)(H4,100,101,102)/t53-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,84+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50034581 (CHEMBL36744 | Peptide boronate) Show SMILES COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C43H54BN3O7/c1-42(2)32-26-34(42)43(3)35(27-32)53-44(54-43)36(23-15-25-51-4)45-39(48)33-22-14-24-47(33)40(49)38(46-41(50)52-28-29-16-8-5-9-17-29)37(30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,32-38H,14-15,22-28H2,1-4H3,(H,45,48)(H,46,50)/t32?,33-,34?,35+,36?,38-,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against alpha thrombin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292203 (CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1 |w:26.29,c:7| Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50056769 ((S)-1-(3,3-Diphenyl-2-phenylmethanesulfonylamino-p...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(16.05,-4.09,;16.82,-5.42,;16.81,-7.08,;17.34,-8.54,;16.12,-9.36,;16.57,-10.83,;15.52,-11.95,;14.02,-11.6,;12.97,-12.72,;13.56,-10.13,;14.5,-8.9,;13.63,-7.64,;12.11,-8.1,;12.12,-9.64,;10.86,-10.51,;10.97,-12.05,;9.46,-9.85,;8.2,-10.74,;6.87,-11.5,;6.09,-10.16,;7.64,-12.86,;5.51,-12.28,;4.18,-11.51,;4.18,-9.97,;2.85,-9.2,;1.52,-9.97,;1.52,-11.53,;2.85,-12.28,;9.33,-8.33,;7.93,-7.68,;7.8,-6.14,;6.4,-5.49,;5.14,-6.38,;5.28,-7.92,;6.68,-8.56,;10.59,-7.44,;9.81,-6.11,;10.59,-4.77,;12.13,-4.77,;12.89,-6.11,;12.13,-7.44,;16.29,-7.89,;15.73,-6.52,)| Show InChI InChI=1S/C34H42N4O4S/c35-29-20-18-25(19-21-29)23-36-33(39)30-17-10-22-38(30)34(40)32(37-43(41,42)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,25,29-32,37H,10,17-24,35H2,(H,36,39)/t25?,29?,30-,32?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards thrombin				J Med Chem 40: 830-2 (1997) Article DOI: 10.1021/jm960762y BindingDB Entry DOI: 10.7270/Q25H7GXW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50111110 (2N-(4-Benzamidinemethyl)-1-[2-aminosulfonamido-3,3...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C28H32N6O4S/c29-26(30)22-15-13-19(14-16-22)18-32-27(35)23-12-7-17-34(23)28(36)25(33-39(31,37)38)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-25,33H,7,12,17-18H2,(H3,29,30)(H,32,35)(H2,31,37,38)/t23-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Life Science R&D, LGCI Curated by ChEMBL					Assay Description Binding affinity against human thrombin				Bioorg Med Chem Lett 12: 1017-22 (2002) BindingDB Entry DOI: 10.7270/Q2CV4J9T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50111110 (2N-(4-Benzamidinemethyl)-1-[2-aminosulfonamido-3,3...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C28H32N6O4S/c29-26(30)22-15-13-19(14-16-22)18-32-27(35)23-12-7-17-34(23)28(36)25(33-39(31,37)38)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-25,33H,7,12,17-18H2,(H3,29,30)(H,32,35)(H2,31,37,38)/t23-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Ltd. Curated by ChEMBL					Assay Description In vitro inhibition constant (Ki) against human thrombin				J Med Chem 46: 3612-22 (2003) Article DOI: 10.1021/jm030025j BindingDB Entry DOI: 10.7270/Q28K79T3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50111101 ((S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-pro...) Show SMILES CS(=O)(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C29H33N5O4S/c1-39(37,38)33-26(25(21-9-4-2-5-10-21)22-11-6-3-7-12-22)29(36)34-18-8-13-24(34)28(35)32-19-20-14-16-23(17-15-20)27(30)31/h2-7,9-12,14-17,24-26,33H,8,13,18-19H2,1H3,(H3,30,31)(H,32,35)/t24-,26+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Ltd. Curated by ChEMBL					Assay Description In vitro inhibition constant (Ki) against human thrombin				J Med Chem 46: 3612-22 (2003) Article DOI: 10.1021/jm030025j BindingDB Entry DOI: 10.7270/Q28K79T3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50111121 (2N-(4-Benzamidinemethyl)-1-[2-Cyclohexylaminosulfo...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)NC2CCCCC2)C(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C34H42N6O4S/c35-32(36)27-20-18-24(19-21-27)23-37-33(41)29-17-10-22-40(29)34(42)31(39-45(43,44)38-28-15-8-3-9-16-28)30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-2,4-7,11-14,18-21,28-31,38-39H,3,8-10,15-17,22-23H2,(H3,35,36)(H,37,41)/t29-,31+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Life Science R&D, LGCI Curated by ChEMBL					Assay Description Binding affinity against human thrombin				Bioorg Med Chem Lett 12: 1017-22 (2002) BindingDB Entry DOI: 10.7270/Q2CV4J9T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50111101 ((S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-pro...) Show SMILES CS(=O)(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C29H33N5O4S/c1-39(37,38)33-26(25(21-9-4-2-5-10-21)22-11-6-3-7-12-22)29(36)34-18-8-13-24(34)28(35)32-19-20-14-16-23(17-15-20)27(30)31/h2-7,9-12,14-17,24-26,33H,8,13,18-19H2,1H3,(H3,30,31)(H,32,35)/t24-,26+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Life Science R&D, LGCI Curated by ChEMBL					Assay Description Binding affinity against human thrombin				Bioorg Med Chem Lett 12: 1017-22 (2002) BindingDB Entry DOI: 10.7270/Q2CV4J9T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50133524 (CHEMBL419773 | N-(2-Aminomethyl-5-chloro-benzyl)-2...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O Show InChI InChI=1S/C21H20Cl2F2N6O3/c22-15-5-4-13(8-26)14(7-15)9-27-18(32)11-30-17(23)10-28-19(20(30)33)29-12-21(24,25)16-3-1-2-6-31(16)34/h1-7,10H,8-9,11-12,26H2,(H,27,32)(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory constant evaluated against thrombin (Factor IIa)				Bioorg Med Chem Lett 13: 3477-82 (2003) BindingDB Entry DOI: 10.7270/Q29P3119
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50131789 (1-(2-sulfonamide-amino-3,3-diphenyl-propionyl)-pyr...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)s1 Show InChI InChI=1S/C26H30N6O4S2/c27-24(28)21-14-13-19(37-21)16-30-25(33)20-12-7-15-32(20)26(34)23(31-38(29,35)36)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,13-14,20,22-23,31H,7,12,15-16H2,(H3,27,28)(H,30,33)(H2,29,35,36)/t20-,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Ltd. Curated by ChEMBL					Assay Description In vitro inhibition constant (Ki) against human thrombin				J Med Chem 46: 3612-22 (2003) Article DOI: 10.1021/jm030025j BindingDB Entry DOI: 10.7270/Q28K79T3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50456028 (CHEMBL2028993) Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#5](-[#8])-[#8] |r| Show InChI InChI=1S/C24H39BN6O6/c1-24(2,3)37-23(34)29-17(15-16-9-5-4-6-10-16)21(33)31-14-8-11-18(31)20(32)30-19(25(35)36)12-7-13-28-22(26)27/h4-6,9-10,17-19,35-36H,7-8,11-15H2,1-3H3,(H,29,34)(H,30,32)(H4,26,27,28)/t17-,18+,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Du Pont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibition constant for binding with thrombin was determined				J Med Chem 36: 1831-8 (1993) BindingDB Entry DOI: 10.7270/Q21G0KB8
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50034581 (CHEMBL36744 | Peptide boronate) Show SMILES COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C43H54BN3O7/c1-42(2)32-26-34(42)43(3)35(27-32)53-44(54-43)36(23-15-25-51-4)45-39(48)33-22-14-24-47(33)40(49)38(46-41(50)52-28-29-16-8-5-9-17-29)37(30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,32-38H,14-15,22-28H2,1-4H3,(H,45,48)(H,46,50)/t32?,33-,34?,35+,36?,38-,43-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against gamma thrombin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50111105 ((S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-pro...) Show SMILES CS(=O)(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(s1)C(N)=N Show InChI InChI=1S/C27H31N5O4S2/c1-38(35,36)31-24(23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)27(34)32-16-8-13-21(32)26(33)30-17-20-14-15-22(37-20)25(28)29/h2-7,9-12,14-15,21,23-24,31H,8,13,16-17H2,1H3,(H3,28,29)(H,30,33)/t21-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Life Science R&D, LGCI Curated by ChEMBL					Assay Description Binding affinity against human thrombin				Bioorg Med Chem Lett 12: 1017-22 (2002) BindingDB Entry DOI: 10.7270/Q2CV4J9T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50111108 (2N-(4-Benzamidinemethyl)-1-[2-Benzylsulfonamido-3,...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C35H37N5O4S/c36-33(37)29-20-18-25(19-21-29)23-38-34(41)30-17-10-22-40(30)35(42)32(39-45(43,44)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,18-21,30-32,39H,10,17,22-24H2,(H3,36,37)(H,38,41)/t30-,32+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Life Science R&D, LGCI Curated by ChEMBL					Assay Description Binding affinity against human thrombin				Bioorg Med Chem Lett 12: 1017-22 (2002) BindingDB Entry DOI: 10.7270/Q2CV4J9T
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50111105 ((S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-pro...) Show SMILES CS(=O)(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(s1)C(N)=N Show InChI InChI=1S/C27H31N5O4S2/c1-38(35,36)31-24(23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)27(34)32-16-8-13-21(32)26(33)30-17-20-14-15-22(37-20)25(28)29/h2-7,9-12,14-15,21,23-24,31H,8,13,16-17H2,1H3,(H3,28,29)(H,30,33)/t21-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Ltd. Curated by ChEMBL					Assay Description In vitro inhibition constant (Ki) against human thrombin				J Med Chem 46: 3612-22 (2003) Article DOI: 10.1021/jm030025j BindingDB Entry DOI: 10.7270/Q28K79T3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM14065 ((2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-...) Show SMILES [#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r| Show InChI InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20?,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00550	-16.0	21	n/a	n/a	n/a	n/a	7.4	37
Johnson & Johnson Pharmaceutical					Assay Description Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...				J Med Chem 48: 1984-2008 (2005) Article DOI: 10.1021/jm0303857 BindingDB Entry DOI: 10.7270/Q2X0658X
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM14127 (2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylami...) Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nc2ccc(cc2s1)-[#6](-[#7])=O |r| Show InChI InChI=1S/C29H36N8O4S/c1-33-21(15-17-7-3-2-4-8-17)28(41)37-14-6-10-22(37)26(40)35-20(9-5-13-34-29(31)32)24(38)27-36-19-12-11-18(25(30)39)16-23(19)42-27/h2-4,7-8,11-12,16,20-22,33H,5-6,9-10,13-15H2,1H3,(H2,30,39)(H,35,40)(H4,31,32,34)/t20?,21-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00700	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical					Assay Description Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...				J Med Chem 48: 1984-2008 (2005) Article DOI: 10.1021/jm0303857 BindingDB Entry DOI: 10.7270/Q2X0658X
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039635 (2,6-Dichloro-3-(4-methyl-piperazine-1-sulfonyl)-be...) Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCN(C)CC1)S2(=O)=O Show InChI InChI=1S/C24H26Cl2N2O7S2/c1-14(2)15-5-4-6-17-20(15)23(29)19(36(17,31)32)13-35-24(30)21-16(25)7-8-18(22(21)26)37(33,34)28-11-9-27(3)10-12-28/h4-8,14,19H,9-13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50034574 (CHEMBL288150 | Peptide boronate) Show SMILES COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C37H50BN3O7/c1-36(2)27-22-30(36)37(3)31(23-27)47-38(48-37)32(18-12-20-45-4)40-33(42)29-17-11-19-41(29)34(43)28(21-25-13-7-5-8-14-25)39-35(44)46-24-26-15-9-6-10-16-26/h5-10,13-16,27-32H,11-12,17-24H2,1-4H3,(H,39,44)(H,40,42)/t27?,28-,29-,30?,31+,32?,37-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against alpha thrombin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50034579 (CHEMBL290577 | Peptide boronate) Show SMILES CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 Show InChI InChI=1S/C38H52BN3O6/c1-7-36(2,3)34(39-47-31-23-27-22-30(37(27,4)5)38(31,6)48-39)41-32(43)29-19-14-20-42(29)33(44)28(21-25-15-10-8-11-16-25)40-35(45)46-24-26-17-12-9-13-18-26/h8-13,15-18,27-31,34H,7,14,19-24H2,1-6H3,(H,40,45)(H,41,43)/t27?,28-,29-,30?,31+,34?,38-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Thrombosis Research Institute Curated by ChEMBL					Assay Description Binding affinity against alpha thrombin				J Med Chem 38: 1511-22 (1995) BindingDB Entry DOI: 10.7270/Q2QR4W57
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036480 (2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...) Show SMILES CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O Show InChI InChI=1S/C24H26Cl2N2O7S/c1-15(2)16-4-3-5-19-20(16)23(29)28(36(19,31)32)14-35-24(30)21-17(25)6-7-18(22(21)26)34-13-10-27-8-11-33-12-9-27/h3-7,15H,8-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039646 (2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...) Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O Show InChI InChI=1S/C25H27Cl2NO7S/c1-15(2)16-4-3-5-19-21(16)24(29)20(36(19,31)32)14-35-25(30)22-17(26)6-7-18(23(22)27)34-13-10-28-8-11-33-12-9-28/h3-7,15,20H,8-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50131790 (1-(2-sulfonamideamino-3,3-diphenyl-propionyl)-pyrr...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1F Show InChI InChI=1S/C28H31FN6O4S/c29-22-16-18(13-14-21(22)26(30)31)17-33-27(36)23-12-7-15-35(23)28(37)25(34-40(32,38)39)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,23-25,34H,7,12,15,17H2,(H3,30,31)(H,33,36)(H2,32,38,39)/t23-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Ltd. Curated by ChEMBL					Assay Description In vitro inhibition constant (Ki) against human thrombin				J Med Chem 46: 3612-22 (2003) Article DOI: 10.1021/jm030025j BindingDB Entry DOI: 10.7270/Q28K79T3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079491 (Arginyl Ketomethylene analogue | CHEMBL412457) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O Show InChI InChI=1S/C95H134N22O32S/c1-5-51(4)81(93(147)117-38-14-21-68(117)91(145)110-60(29-34-78(130)131)83(137)107-59(28-33-77(128)129)84(138)113-65(42-54-22-24-55(118)25-23-54)88(142)112-63(39-50(2)3)86(140)111-62(94(148)149)26-31-70(97)120)115-85(139)61(30-35-79(132)133)108-82(136)58(27-32-76(126)127)109-87(141)64(41-53-17-10-7-11-18-53)114-89(143)66(43-80(134)135)105-74(124)47-103-72(122)45-101-71(121)44-102-73(123)46-104-75(125)49-150-48-69(119)57(19-12-36-100-95(98)99)106-90(144)67-20-13-37-116(67)92(146)56(96)40-52-15-8-6-9-16-52/h6-11,15-18,22-25,50-51,56-68,81,118H,5,12-14,19-21,26-49,96H2,1-4H3,(H2,97,120)(H,101,121)(H,102,123)(H,103,122)(H,104,125)(H,105,124)(H,106,144)(H,107,137)(H,108,136)(H,109,141)(H,110,145)(H,111,140)(H,112,142)(H,113,138)(H,114,143)(H,115,139)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,148,149)(H4,98,99,100)/t51-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,81+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Research Council Canada Curated by ChEMBL					Assay Description Inhibitory constant against thrombin				J Med Chem 42: 3109-15 (1999) Article DOI: 10.1021/jm9807297 BindingDB Entry DOI: 10.7270/Q2VQ31WT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50131795 (1-(2-sulfonamideamino-3,3-diphenyl-propionyl)-pyrr...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)c(F)c1 Show InChI InChI=1S/C28H31FN6O4S/c29-22-16-20(26(30)31)13-14-21(22)17-33-27(36)23-12-7-15-35(23)28(37)25(34-40(32,38)39)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25,34H,7,12,15,17H2,(H3,30,31)(H,33,36)(H2,32,38,39)/t23-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Ltd. Curated by ChEMBL					Assay Description In vitro inhibition constant (Ki) against human thrombin				J Med Chem 46: 3612-22 (2003) Article DOI: 10.1021/jm030025j BindingDB Entry DOI: 10.7270/Q28K79T3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50457929 (CHEMBL104951) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O)c1ccccn1 Show InChI InChI=1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Binding affinity to thrombin (unknown origin)				Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039637 (2,6-Dichloro-3-[(2-dimethylamino-ethyl)-methyl-sul...) Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N(C)CCN(C)C)S2(=O)=O Show InChI InChI=1S/C24H28Cl2N2O7S2/c1-14(2)15-7-6-8-17-20(15)23(29)19(36(17,31)32)13-35-24(30)21-16(25)9-10-18(22(21)26)37(33,34)28(5)12-11-27(3)4/h6-10,14,19H,11-13H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50457933 (CHEMBL327265) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O Show InChI InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50131778 (3-(1-Benzhydryl-2-{2-[(5-carbamimidoyl-thiophen-2-...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCCC(O)=O)C(c2ccccc2)c2ccccc2)s1 Show InChI InChI=1S/C29H33N5O4S/c30-27(31)23-14-13-21(39-23)18-33-28(37)22-12-7-17-34(22)29(38)26(32-16-15-24(35)36)25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,22,25-26,32H,7,12,15-18H2,(H3,30,31)(H,33,37)(H,35,36)/t22-,26+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Ltd. Curated by ChEMBL					Assay Description In vitro inhibition constant (Ki) against human thrombin				J Med Chem 46: 3612-22 (2003) Article DOI: 10.1021/jm030025j BindingDB Entry DOI: 10.7270/Q28K79T3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50457929 (CHEMBL104951) Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O)c1ccccn1 Show InChI InChI=1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50457933 (CHEMBL327265) Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O Show InChI InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Binding affinity to thrombin (unknown origin)				Eur J Med Chem 146: 299-317 (2018) Article DOI: 10.1016/j.ejmech.2018.01.067 BindingDB Entry DOI: 10.7270/Q2251MTJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036476 (2,6-Dichloro-3-(4-methyl-piperazine-1-sulfonyl)-be...) Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(c3Cl)S(=O)(=O)N3CCN(C)CC3)S2(=O)=O)c(c1)C(C)C Show InChI InChI=1S/C24H27Cl2N3O8S2/c1-14(2)16-11-15(36-4)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)5-6-18(22(21)26)38(32,33)28-9-7-27(3)8-10-28/h5-6,11-12,14H,7-10,13H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair

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