Compile Data Set for Download or QSAR

Found 463 hits with Last Name = 'lumma' and Initial = 'wc'   

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
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))	BDBM50057826 ((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...) Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.57,-5.29,;9.89,-4.53,;9.89,-2.99,;11.24,-2.22,;12.55,-2.99,;13.9,-2.22,;13.9,-.68,;12.58,.09,;11.23,-.68,;8.57,-2.21,;7.23,-2.98,;5.9,-2.21,;5.9,-.67,;7.23,.1,;8.57,-.67,;11.24,-5.3,;11.24,-6.84,;12.72,-4.89,;13.26,-3.44,;14.8,-3.51,;15.22,-5,;13.92,-5.85,;13.86,-7.39,;12.49,-8.1,;15.15,-8.21,;16.52,-7.51,;17.82,-8.32,;17.78,-9.66,;18.86,-11.05,;17.78,-12.17,;18.86,-13.25,;17.85,-10.92,;16.76,-9.44,)| Show InChI InChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0560	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 activity against human thrombin				J Med Chem 40: 1565-9 (1997) Article DOI: 10.1021/jm970140s BindingDB Entry DOI: 10.7270/Q2PR7V29
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50454822 (CHEMBL2062141 | L-370518) Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)| Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	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))	BDBM50454822 (CHEMBL2062141 | L-370518) Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)| Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	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 was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50057828 ((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...) Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)| Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	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 activity against human thrombin				J Med Chem 40: 1565-9 (1997) Article DOI: 10.1021/jm970140s BindingDB Entry DOI: 10.7270/Q2PR7V29
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50057828 ((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...) Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)| Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	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 was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50057827 (((R)-2-{(S)-2-[(4-Amino-cyclohexylmethyl)-carbamoy...) Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:28.31,wD:8.7,(4.89,-7.9,;5.69,-6.58,;4.94,-5.24,;6.75,-7.68,;7.76,-6.72,;8.02,-5.27,;7.26,-3.92,;9.56,-5.29,;10.89,-4.53,;10.89,-2.99,;9.56,-2.21,;9.56,-.67,;8.22,.1,;6.9,-.67,;6.9,-2.21,;8.22,-2.98,;12.23,-2.22,;13.55,-2.99,;14.9,-2.22,;14.9,-.68,;13.57,.09,;12.22,-.68,;12.23,-5.3,;12.23,-6.84,;13.71,-4.89,;14.26,-3.44,;15.79,-3.51,;16.21,-5,;14.92,-5.85,;14.85,-7.39,;13.49,-8.1,;16.15,-8.21,;17.52,-7.51,;18.81,-8.32,;17.75,-9.44,;18.84,-10.92,;18.78,-12.17,;19.86,-13.25,;19.86,-11.05,;18.78,-9.66,)| Show InChI InChI=1S/C32H56N4O4/c1-32(2,3)40-31(39)35-28(27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30(38)36-20-10-15-26(36)29(37)34-21-22-16-18-25(33)19-17-22/h22-28H,4-21,33H2,1-3H3,(H,34,37)(H,35,39)/t22?,25?,26-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	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 activity against human thrombin				J Med Chem 40: 1565-9 (1997) Article DOI: 10.1021/jm970140s BindingDB Entry DOI: 10.7270/Q2PR7V29
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50056773 ((S)-1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine...) Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,(4.23,-10.4,;5.49,-9.52,;5.36,-7.98,;6.62,-7.1,;5.84,-5.77,;6.62,-4.44,;8.16,-4.44,;8.92,-5.77,;8.16,-7.1,;3.97,-7.33,;3.85,-5.81,;2.46,-5.14,;1.19,-6.03,;1.31,-7.56,;2.71,-8.22,;6.89,-10.18,;7,-11.71,;8.15,-9.29,;8.14,-7.75,;9.66,-7.31,;10.53,-8.57,;9.59,-9.8,;10.05,-11.26,;9,-12.39,;11.55,-11.61,;12.6,-10.48,;12.15,-9.01,;13.36,-8.19,;12.84,-6.74,;12.85,-5.08,;12.08,-3.75,;11.76,-6.18,;12.31,-7.56,)| Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	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))	BDBM50063555 (1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-c...) Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:26.28,wD:29.32,(6.26,-10.67,;4.93,-9.9,;3.6,-10.69,;3.6,-12.23,;2.27,-13,;2.27,-14.52,;3.6,-15.29,;4.95,-14.51,;4.93,-12.98,;2.27,-9.92,;2.27,-8.36,;.92,-7.59,;-.41,-8.36,;-.41,-9.92,;.92,-10.69,;4.93,-8.36,;3.6,-7.59,;6.26,-7.59,;5.79,-6.14,;7.03,-5.23,;8.27,-6.14,;7.8,-7.59,;8.69,-8.85,;8.69,-10.39,;10.02,-8.06,;11.36,-8.83,;12.68,-8.05,;12.65,-6.51,;14,-5.72,;15.34,-6.47,;16.67,-5.7,;15.36,-8.01,;14.05,-8.8,)| Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19-,22-,23?,25?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	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 41: 1011-3 (1998) Article DOI: 10.1021/jm9706933 BindingDB Entry DOI: 10.7270/Q2ZG6RCF
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50006828 (2-(2-{[1-(3-{2-[2-(2-Amino-3-hydroxy-propionylamin...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C(C)C)C(=O)OC Show InChI InChI=1S/C40H66N8O10/c1-8-24(6)34(39(56)46-33(23(4)5)40(57)58-7)47-38(55)30-15-12-16-48(30)20-31(50)27(18-25-13-10-9-11-14-25)43-37(54)29(19-32(42)51)45-36(53)28(17-22(2)3)44-35(52)26(41)21-49/h9-11,13-14,22-24,26-31,33-34,49-50H,8,12,15-21,41H2,1-7H3,(H2,42,51)(H,43,54)(H,44,52)(H,45,53)(H,46,56)(H,47,55)/t24-,26-,27+,28-,29-,30+,31+,33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of HIV-Protease, using a peptide hydrolysis assay				J Med Chem 35: 2525-33 (1992) BindingDB Entry DOI: 10.7270/Q2PC31C3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060708 ((S)-1-(3-Benzo[1,3]dioxol-5-yl-3-pyridin-3-yl-prop...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2cccnc2)c2ccc3OCOc3c2)CC1 |wU:9.8,(3.95,-11.95,;2.99,-10.74,;1.67,-9.97,;2.29,-8.27,;1.9,-7.1,;.49,-6.47,;.33,-4.95,;-1.06,-4.31,;-2.31,-5.22,;-1.22,-2.77,;-.09,-1.75,;-.71,-.35,;-2.24,-.51,;-2.56,-2,;-3.97,-2.64,;-4.13,-4.16,;-5.21,-1.7,;-5.23,-.17,;-6.56,.6,;-6.56,2.15,;-7.87,2.92,;-9.22,2.15,;-9.21,.6,;-7.87,-.16,;-3.89,.6,;-2.54,-.17,;-1.21,.6,;-1.21,2.15,;-.06,3.2,;-.71,4.62,;-2.25,4.43,;-2.56,2.91,;-3.89,2.14,;3.22,-7.87,;2.58,-9.48,)| Show InChI InChI=1S/C27H34N4O4/c28-21-8-5-18(6-9-21)15-30-27(33)23-4-2-12-31(23)26(32)14-22(20-3-1-11-29-16-20)19-7-10-24-25(13-19)35-17-34-24/h1,3,7,10-11,13,16,18,21-23H,2,4-6,8-9,12,14-15,17,28H2,(H,30,33)/t18?,21?,22?,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	2.51E+3	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066331 ((S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-...) Show SMILES CCN(CC)C(=O)CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl Show InChI InChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.310	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50056774 ((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1 |wU:9.8,wD:16.25,(16.18,-5.42,;16.95,-6.75,;16.92,-8.41,;17.46,-9.87,;16.25,-10.69,;16.69,-12.16,;15.64,-13.28,;14.15,-12.93,;13.1,-14.05,;13.68,-11.46,;14.61,-10.23,;13.75,-8.97,;12.23,-9.43,;12.23,-10.97,;10.97,-11.84,;11.09,-13.38,;9.57,-11.18,;9.46,-9.66,;10.72,-8.77,;12.26,-8.77,;13,-7.44,;12.26,-6.1,;10.72,-6.1,;9.92,-7.44,;8.31,-12.07,;6.98,-12.83,;7.75,-14.19,;6.21,-11.49,;5.63,-13.61,;4.3,-12.84,;4.3,-11.3,;2.97,-10.53,;1.64,-11.3,;1.64,-12.86,;2.97,-13.61,;16.41,-9.22,;15.85,-7.85,)| Show InChI InChI=1S/C28H38N4O4S/c29-24-15-13-22(14-16-24)19-30-27(33)26-12-7-17-32(26)28(34)25(18-21-8-3-1-4-9-21)31-37(35,36)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,31H,7,12-20,29H2,(H,30,33)/t22?,24?,25-,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	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))	BDBM50066338 (CHEMBL327115 | [2-({[(S)-1-((R)-2-Amino-2-cyclohex...) Show SMILES CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 Show InChI InChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.450	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066332 ((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066333 ((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1 Show InChI InChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.610	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066334 ((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.740	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50164268 ((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...) Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,4.4,wD:1.0,(9.04,3.54,;7.74,2.72,;6.37,3.44,;5.07,2.63,;5.13,1.09,;3.83,.27,;2.46,.99,;1.17,.16,;1.22,-1.38,;-.2,.88,;.28,2.35,;-.97,3.26,;-2.21,2.35,;-1.74,.88,;-2.49,-.45,;-1.72,-1.78,;-4.03,-.45,;-3.28,-1.78,;-4.41,1.06,;-3.65,2.42,;-4.44,3.73,;-5.98,3.71,;-6.74,2.35,;-5.96,1.04,;-6.48,-.54,;-7.82,-1.31,;-7.85,-2.85,;-6.52,-3.64,;-5.17,-2.88,;-5.15,-1.34,;6.49,.37,;7.79,1.18,)| Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17-,18-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.5	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 was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060705 ((S)-1-(3,3-Diphenyl-propionyl)-pyrrolidine-2-carbo...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(18.93,-14,;17.97,-12.81,;16.65,-12.04,;17.27,-10.34,;16.88,-9.19,;15.48,-8.55,;15.31,-7.01,;13.92,-6.4,;12.67,-7.29,;13.76,-4.86,;14.9,-3.83,;14.28,-2.42,;12.75,-2.58,;12.43,-4.09,;11.02,-4.7,;10.86,-6.24,;9.79,-3.8,;9.76,-2.26,;8.44,-1.49,;7.09,-2.26,;5.78,-1.49,;5.78,.05,;7.09,.82,;8.44,.05,;11.1,-1.49,;12.43,-2.26,;13.76,-1.49,;13.76,.05,;12.42,.82,;11.08,.05,;18.2,-9.96,;17.56,-11.56,)| Show InChI InChI=1S/C27H35N3O2/c28-23-15-13-20(14-16-23)19-29-27(32)25-12-7-17-30(25)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,20,23-25H,7,12-19,28H2,(H,29,32)/t20?,23?,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	2.10E+3	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50062623 ((S)-1-[2-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-ac...) Show SMILES COc1cc(ccc1O)C(O)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:17.19,(10.89,-2.92,;9.36,-2.86,;8.54,-4.14,;9.45,-5.36,;8.84,-6.78,;7.33,-6.96,;6.4,-5.72,;7.03,-4.3,;6.1,-3.05,;9.77,-8.01,;8.86,-9.24,;11.28,-8.17,;11.91,-9.57,;12.19,-6.93,;11.72,-5.47,;12.95,-4.57,;14.21,-5.47,;13.72,-6.93,;14.63,-8.17,;14,-9.57,;16.16,-8.01,;16.77,-6.61,;16.37,-5.12,;17.56,-3.8,;16.26,-2.15,;16.28,-.71,;16.84,.74,;15.09,-2.03,;16.37,-3.59,)| Show InChI InChI=1S/C21H31N3O5/c1-29-18-11-14(6-9-17(18)25)19(26)21(28)24-10-2-3-16(24)20(27)23-12-13-4-7-15(22)8-5-13/h6,9,11,13,15-16,19,25-26H,2-5,7-8,10,12,22H2,1H3,(H,23,27)/t13?,15?,16-,19?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	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 was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50062634 ((S)-1-[3-(4-Hydroxy-phenyl)-2-phenyl-propionyl]-py...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccc(O)cc2)c2ccccc2)CC1 |wU:9.8,(13.42,-3.24,;12.86,-4.67,;11.67,-6,;12.95,-7.56,;12.95,-9.1,;13.36,-10.6,;12.74,-11.99,;11.2,-12.16,;10.57,-13.57,;10.31,-10.92,;10.78,-9.45,;9.54,-8.54,;8.29,-9.45,;8.77,-10.92,;7.86,-12.16,;8.47,-13.57,;6.33,-11.99,;5.7,-10.6,;4.16,-10.43,;3.27,-11.68,;1.73,-11.52,;1.1,-10.11,;-.42,-9.94,;2.01,-8.87,;3.54,-9.03,;5.42,-13.25,;3.89,-13.08,;2.99,-14.33,;3.61,-15.73,;5.14,-15.89,;6.05,-14.65,;14.14,-7.77,;12.83,-6.12,)| Show InChI InChI=1S/C27H35N3O3/c28-22-12-8-20(9-13-22)18-29-26(32)25-7-4-16-30(25)27(33)24(21-5-2-1-3-6-21)17-19-10-14-23(31)15-11-19/h1-3,5-6,10-11,14-15,20,22,24-25,31H,4,7-9,12-13,16-18,28H2,(H,29,32)/t20?,22?,24?,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	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 was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066340 ((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O Show InChI InChI=1S/C20H28ClN3O3/c21-15-8-9-17(25)14(11-15)12-23-19(26)16-7-4-10-24(16)20(27)18(22)13-5-2-1-3-6-13/h8-9,11,13,16,18,25H,1-7,10,12,22H2,(H,23,26)/t16-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50063562 (1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-c...) Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1Cl Show InChI InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3	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 41: 1011-3 (1998) Article DOI: 10.1021/jm9706933 BindingDB Entry DOI: 10.7270/Q2ZG6RCF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50062628 ((S)-1-((S)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:14.16,wD:1.0,(3.03,-10.18,;3.66,-11.59,;2.76,-12.82,;1.22,-12.66,;.33,-13.91,;.94,-15.32,;2.48,-15.48,;3.39,-14.24,;5.18,-11.75,;5.81,-13.15,;6.09,-10.51,;5.62,-9.04,;6.86,-8.14,;8.11,-9.04,;7.63,-10.51,;8.54,-11.75,;7.91,-13.15,;10.07,-11.59,;10.68,-10.19,;10.27,-8.7,;10.27,-7.16,;8.99,-5.6,;10.18,-4.27,;10.75,-2.83,;10.16,-5.72,;11.47,-7.37,)| Show InChI InChI=1S/C20H36N4O2/c21-16-10-8-14(9-11-16)13-23-19(25)17-7-4-12-24(17)20(26)18(22)15-5-2-1-3-6-15/h14-18H,1-13,21-22H2,(H,23,25)/t14?,16?,17-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	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 was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50056770 ((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...) Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:19.21,wD:5.4,(1.83,-9.75,;3.16,-8.97,;3.95,-10.32,;2.39,-7.63,;4.49,-8.21,;5.77,-7.33,;5.63,-5.79,;6.89,-4.91,;6.12,-3.58,;6.89,-2.24,;8.43,-2.24,;9.2,-3.58,;8.43,-4.91,;7.15,-7.98,;7.29,-9.52,;8.41,-7.1,;8.41,-5.56,;9.92,-5.11,;10.81,-6.37,;9.88,-7.59,;10.32,-9.08,;9.27,-10.2,;11.81,-9.43,;12.86,-8.29,;12.42,-6.82,;12.58,-5.37,;12.05,-3.99,;13.12,-2.89,;12.35,-1.56,;13.12,-4.55,;13.63,-6,)| Show InChI InChI=1S/C22H34N4O4S/c1-31(29,30)25-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)24-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,25H,5,8-15,23H2,1H3,(H,24,27)/t17?,18?,19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3	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))	BDBM50066337 ((S)-1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine...) Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl Show InChI InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060704 ((S)-1-(2-5H-Dibenzo[a,d]cyclohepten-5-yl-acetyl)-p...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc23)CC1 |wU:9.8,c:26,(10.27,-10.54,;9.32,-9.36,;8.93,-8.11,;9.57,-6.52,;8.23,-5.75,;6.86,-5.12,;6.7,-3.58,;5.27,-2.98,;4.05,-3.87,;5.12,-1.45,;6.29,-.43,;5.65,.98,;4.15,.82,;3.83,-.68,;2.42,-1.29,;2.27,-2.82,;1.18,-.39,;1.18,1.14,;-.35,1.17,;-.93,-.27,;-2.46,-.49,;-3.41,.72,;-2.84,2.16,;-1.31,2.38,;-.96,3.88,;.45,4.52,;1.82,3.82,;2.94,4.87,;4.4,4.42,;4.75,2.92,;3.61,1.87,;2.14,2.32,;8.65,-6.9,;8.01,-8.59,)| Show InChI InChI=1S/C29H35N3O2/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26/h1-4,6-9,13-14,20,23,26-27H,5,10-12,15-19,30H2,(H,31,34)/t20?,23?,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	1.80E+3	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060703 ((S)-1-(3-Phenyl-3-pyridin-4-yl-propionyl)-pyrrolid...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccncc2)CC1 |wU:9.8,(4.43,-12.54,;3.47,-11.35,;3.06,-10.09,;3.71,-8.48,;2.38,-7.71,;.97,-7.08,;.81,-5.54,;-.58,-4.92,;-1.83,-5.83,;-.74,-3.38,;.4,-2.36,;-.22,-.94,;-1.76,-1.1,;-2.08,-2.61,;-3.49,-3.22,;-3.65,-4.77,;-4.75,-2.32,;-4.75,-.78,;-3.41,-.01,;-2.06,-.78,;-.73,-.01,;-.73,1.53,;-2.08,2.3,;-3.41,1.53,;-6.07,-.01,;-6.07,1.54,;-7.39,2.31,;-8.74,1.54,;-8.73,-.01,;-7.39,-.77,;2.77,-8.88,;2.15,-10.58,)| Show InChI InChI=1S/C26H34N4O2/c27-22-10-8-19(9-11-22)18-29-26(32)24-7-4-16-30(24)25(31)17-23(20-5-2-1-3-6-20)21-12-14-28-15-13-21/h1-3,5-6,12-15,19,22-24H,4,7-11,16-18,27H2,(H,29,32)/t19?,22?,23?,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	1.55E+3	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Serine protease 1 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	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 trypsin				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
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50404821 (CHEMBL306465) Show SMILES Nc1ns(=O)nc1NCCCOc1cccc(CN2CCCCC2)c1 Show InChI InChI=1S/C17H25N5O2S/c18-16-17(21-25(23)20-16)19-8-5-11-24-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...				J Med Chem 25: 207-10 (1982) BindingDB Entry DOI: 10.7270/Q2HH6M8R
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50366827 (CHEMBL125181 | L-371912) Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:16.18,21.22,wD:2.1,24.26,(.43,-4.06,;1.52,-5.16,;3.02,-4.76,;3.15,-3.22,;1.89,-2.34,;2.88,-1.15,;2.33,.28,;.82,.53,;-.16,-.66,;.38,-2.08,;4.42,-5.41,;4.55,-6.95,;5.68,-4.53,;5.69,-2.99,;7.17,-2.53,;8.05,-3.8,;7.12,-5.02,;7.89,-6.35,;7.87,-7.89,;9.38,-5.96,;10.46,-7.04,;11.78,-6.27,;13.32,-6.27,;14.89,-4.99,;16.21,-6.19,;17.54,-5.41,;14.77,-6.16,;13.11,-7.46,)| Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.90	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 was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50366827 (CHEMBL125181 | L-371912) Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:16.18,21.22,wD:2.1,24.26,(.43,-4.06,;1.52,-5.16,;3.02,-4.76,;3.15,-3.22,;1.89,-2.34,;2.88,-1.15,;2.33,.28,;.82,.53,;-.16,-.66,;.38,-2.08,;4.42,-5.41,;4.55,-6.95,;5.68,-4.53,;5.69,-2.99,;7.17,-2.53,;8.05,-3.8,;7.12,-5.02,;7.89,-6.35,;7.87,-7.89,;9.38,-5.96,;10.46,-7.04,;11.78,-6.27,;13.32,-6.27,;14.89,-4.99,;16.21,-6.19,;17.54,-5.41,;14.77,-6.16,;13.11,-7.46,)| Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	5	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				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50066336 ((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...) Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl Show InChI InChI=1S/C20H27Cl2N3O2/c21-15-8-9-16(22)14(11-15)12-24-19(26)17-7-4-10-25(17)20(27)18(23)13-5-2-1-3-6-13/h8-9,11,13,17-18H,1-7,10,12,23H2,(H,24,26)/t17-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50404823 (CHEMBL63299) Show SMILES CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)NC2=N)o1 |t:13| Show InChI InChI=1S/C12H19N5O3S2/c1-17(2)7-9-3-4-10(20-9)8-21-6-5-14-12-11(13)15-22(18,19)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...				J Med Chem 25: 207-10 (1982) BindingDB Entry DOI: 10.7270/Q2HH6M8R
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50404822 (CHEMBL8982) Show SMILES CN(C)Cc1ccc(CSCCNc2ns(=O)nc2N)o1 Show InChI InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...				J Med Chem 25: 207-10 (1982) BindingDB Entry DOI: 10.7270/Q2HH6M8R
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060706 ((S)-1-(3-Cyclohexyl-3-phenyl-propionyl)-pyrrolidin...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(C2CCCCC2)c2ccccc2)CC1 |wU:9.8,(12.27,-11.37,;11.3,-10.18,;9.99,-9.41,;10.63,-7.71,;10.21,-6.56,;8.83,-5.91,;8.67,-4.37,;7.26,-3.76,;6.01,-4.66,;7.1,-2.22,;8.26,-1.2,;7.61,.21,;6.11,.05,;5.79,-1.45,;4.37,-2.06,;4.21,-3.6,;3.12,-1.17,;3.12,.37,;4.44,1.14,;4.44,2.68,;5.75,3.45,;7.1,2.68,;7.1,1.14,;5.79,.37,;1.78,1.14,;.43,.37,;-.89,1.14,;-.89,2.68,;.43,3.45,;1.78,2.68,;11.56,-7.33,;10.92,-8.93,)| Show InChI InChI=1S/C27H41N3O2/c28-23-15-13-20(14-16-23)19-29-27(32)25-12-7-17-30(25)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1,3-4,8-9,20,22-25H,2,5-7,10-19,28H2,(H,29,32)/t20?,23?,24?,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060707 ((S)-1-(3-Phenyl-3-pyridin-3-yl-propionyl)-pyrrolid...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2cccnc2)CC1 |wU:9.8,(5.07,-10.18,;4.11,-8.99,;3.7,-7.74,;4.34,-6.14,;3.02,-5.37,;1.62,-4.73,;1.45,-3.19,;.06,-2.58,;-1.19,-3.48,;-.1,-1.04,;1.04,-.01,;.42,1.4,;-1.11,1.24,;-1.43,-.27,;-2.84,-.88,;-3.01,-2.42,;-4.07,.02,;-4.1,1.56,;-2.76,2.33,;-1.41,1.56,;-.09,2.33,;-.09,3.87,;-1.43,4.64,;-2.76,3.87,;-5.42,2.33,;-5.42,3.87,;-6.74,4.64,;-8.09,3.87,;-8.07,2.33,;-6.74,1.56,;3.41,-6.52,;2.79,-8.22,)| Show InChI InChI=1S/C26H34N4O2/c27-22-12-10-19(11-13-22)17-29-26(32)24-9-5-15-30(24)25(31)16-23(20-6-2-1-3-7-20)21-8-4-14-28-18-21/h1-4,6-8,14,18-19,22-24H,5,9-13,15-17,27H2,(H,29,32)/t19?,22?,23?,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	2.10E+3	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060709 ((S)-1-(3-Phenyl-3-pyridin-2-yl-propionyl)-pyrrolid...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccn2)CC1 |wU:9.8,(6.95,-10.61,;5.99,-9.43,;5.61,-8.16,;6.25,-6.56,;4.9,-5.8,;3.53,-5.18,;3.37,-3.64,;1.96,-3.02,;.71,-3.93,;1.8,-1.5,;2.95,-.48,;2.31,.93,;.81,.77,;.49,-.74,;-.92,-1.34,;-1.08,-2.88,;-2.16,-.45,;-2.16,1.09,;-.85,1.85,;.49,1.09,;1.83,1.85,;1.83,3.39,;.49,4.16,;-.85,3.39,;-3.51,1.85,;-3.51,3.41,;-4.82,4.18,;-6.16,3.41,;-6.13,1.85,;-4.82,1.11,;5.32,-6.97,;4.68,-8.66,)| Show InChI InChI=1S/C26H34N4O2/c27-21-13-11-19(12-14-21)18-29-26(32)24-10-6-16-30(24)25(31)17-22(20-7-2-1-3-8-20)23-9-4-5-15-28-23/h1-5,7-9,15,19,21-22,24H,6,10-14,16-18,27H2,(H,29,32)/t19?,21?,22?,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	1.80E+3	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060711 ((S)-1-(3,3-Dicyclohexyl-propionyl)-pyrrolidine-2-c...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(C2CCCCC2)C2CCCCC2)CC1 |wU:9.8,(15.67,-13.97,;14.71,-12.78,;14.32,-11.52,;14.96,-9.91,;13.61,-9.14,;12.23,-8.51,;12.07,-6.97,;10.66,-6.35,;9.41,-7.26,;10.5,-4.82,;11.66,-3.8,;11.02,-2.39,;9.51,-2.55,;9.19,-4.05,;7.77,-4.66,;7.61,-6.2,;6.52,-3.76,;6.52,-2.22,;7.84,-1.44,;9.19,-2.21,;10.5,-1.44,;10.5,.1,;9.15,.87,;7.84,.09,;5.18,-1.45,;5.18,.1,;3.83,.87,;2.51,.1,;2.51,-1.45,;3.83,-2.22,;14.03,-10.31,;13.39,-12.01,)| Show InChI InChI=1S/C27H47N3O2/c28-23-15-13-20(14-16-23)19-29-27(32)25-12-7-17-30(25)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h20-25H,1-19,28H2,(H,29,32)/t20?,23?,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	2.30E+3	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060710 ((S)-1-(3,3-Diphenyl-butyryl)-pyrrolidine-2-carboxy...) Show SMILES CC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)(c1ccccc1)c1ccccc1 |wU:9.10,(5.27,-.24,;5.29,-1.78,;5.3,-3.32,;6.54,-4.21,;6.38,-5.75,;7.96,-3.6,;8.28,-2.1,;9.8,-1.94,;10.43,-3.35,;9.28,-4.37,;9.44,-5.91,;8.19,-6.81,;10.84,-6.52,;11,-8.06,;12.39,-8.71,;12.8,-9.86,;12.17,-11.56,;13.49,-12.33,;14.45,-13.52,;13.09,-11.08,;13.73,-9.48,;6.62,-1.01,;6.62,.53,;7.96,1.3,;9.3,.53,;9.3,-1.01,;7.97,-1.78,;3.96,-1.01,;3.96,.53,;2.64,1.3,;1.29,.53,;1.32,-1.01,;2.64,-1.78,)| Show InChI InChI=1S/C28H37N3O2/c1-28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)19-26(32)31-18-8-13-25(31)27(33)30-20-21-14-16-24(29)17-15-21/h2-7,9-12,21,24-25H,8,13-20,29H2,1H3,(H,30,33)/t21?,24?,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50060712 ((S)-1-(2-10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc23)CC1 |wU:9.8,(9.3,-14.48,;8.34,-13.29,;7.94,-12.02,;8.58,-10.42,;7.25,-9.65,;5.86,-9.03,;5.7,-7.49,;4.3,-6.86,;3.05,-7.78,;4.14,-5.35,;5.28,-4.32,;4.65,-2.91,;3.14,-3.07,;2.82,-4.58,;1.41,-5.19,;1.25,-6.73,;.17,-4.29,;.16,-2.75,;1.13,-1.55,;2.61,-2.02,;3.75,-.96,;3.41,.54,;1.93,.99,;.8,-.04,;-.58,.64,;-1.97,,;-2.34,-1.51,;-3.86,-1.73,;-4.45,-3.17,;-3.48,-4.39,;-1.95,-4.16,;-1.38,-2.72,;7.65,-10.83,;7.02,-12.52,)| Show InChI InChI=1S/C29H37N3O2/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26/h1-4,6-9,20,23,26-27H,5,10-19,30H2,(H,31,34)/t20?,23?,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Thrombin				J Med Chem 40: 3687-93 (1997) Article DOI: 10.1021/jm970397q BindingDB Entry DOI: 10.7270/Q20Z73ZQ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066339 ((S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-...) Show SMILES CCN(CC)C(=O)CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 Show InChI InChI=1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(20-11-6-5-7-12-20)26(34)31-15-9-14-22(31)25(33)29-17-19-10-8-13-21(27)16-19/h8,10,13,16,20,22,24,28H,3-7,9,11-12,14-15,17-18H2,1-2H3,(H,29,33)/t22-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066341 ((S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-...) Show SMILES CCN(CC)C(=O)CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl Show InChI InChI=1S/C26H39ClN4O3/c1-3-30(4-2)23(32)18-28-24(19-11-6-5-7-12-19)26(34)31-16-10-15-22(31)25(33)29-17-20-13-8-9-14-21(20)27/h8-9,13-14,19,22,24,28H,3-7,10-12,15-18H2,1-2H3,(H,29,33)/t22-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM22568 (1-cyano-3-{2-[({2-[(diaminomethylidene)amino]-1,3-...) Show SMILES [#6]-[#7]-[#6](-[#7]C#N)=[#7]-[#6]-[#6]-[#16]-[#6]-c1csc(\[#7]=[#6](\[#7])-[#7])n1 |w:6.6| Show InChI InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium				J Med Chem 26: 140-4 (1983) BindingDB Entry DOI: 10.7270/Q2R212KZ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50063549 (1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-c...) Show SMILES Cc1ccc(C)c(CNC(=O)C2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1 Show InChI InChI=1S/C29H33N3O2/c1-20-15-16-21(2)24(18-20)19-31-28(33)25-14-9-17-32(25)29(34)27(30)26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-16,18,25-27H,9,14,17,19,30H2,1-2H3,(H,31,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	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 41: 1011-3 (1998) Article DOI: 10.1021/jm9706933 BindingDB Entry DOI: 10.7270/Q2ZG6RCF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50066335 (CHEMBL111051 | [2-({[(S)-1-((R)-2-Amino-2-cyclohex...) Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(O)=O Show InChI InChI=1S/C22H30ClN3O5/c23-16-8-9-18(31-13-19(27)28)15(11-16)12-25-21(29)17-7-4-10-26(17)22(30)20(24)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,24H2,(H,25,29)(H,27,28)/t17-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	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 of the compound was evaluated on serine protease thrombin.				J Med Chem 41: 3210-9 (1998) Article DOI: 10.1021/jm9801713 BindingDB Entry DOI: 10.7270/Q24Q7T4G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50063558 (1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-c...) Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCCCC1 Show InChI InChI=1S/C27H35N3O2/c28-25(24(21-13-6-2-7-14-21)22-15-8-3-9-16-22)27(32)30-18-10-17-23(30)26(31)29-19-20-11-4-1-5-12-20/h2-3,6-9,13-16,20,23-25H,1,4-5,10-12,17-19,28H2,(H,29,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	70	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 41: 1011-3 (1998) Article DOI: 10.1021/jm9706933 BindingDB Entry DOI: 10.7270/Q2ZG6RCF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50062624 ((S)-1-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-p...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2COc3ccccc3O2)CC1 |wU:9.8,(15.05,-.52,;14.47,-1.96,;14.44,-3.4,;15.77,-5.05,;14.58,-6.38,;14.98,-7.87,;14.35,-9.26,;12.84,-9.43,;12.21,-10.82,;11.93,-8.19,;12.4,-6.73,;11.16,-5.82,;9.93,-6.73,;10.4,-8.19,;9.49,-9.43,;10.12,-10.82,;7.95,-9.26,;7.33,-7.85,;5.81,-7.68,;4.91,-8.91,;3.4,-8.75,;2.47,-9.98,;3.09,-11.4,;4.63,-11.57,;5.51,-10.33,;7.05,-10.5,;14.56,-4.85,;13.28,-3.29,)| Show InChI InChI=1S/C21H29N3O4/c22-15-9-7-14(8-10-15)12-23-20(25)16-4-3-11-24(16)21(26)19-13-27-17-5-1-2-6-18(17)28-19/h1-2,5-6,14-16,19H,3-4,7-13,22H2,(H,23,25)/t14?,15?,16-,19?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	75	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 was determined				J Med Chem 41: 401-6 (1998) Article DOI: 10.1021/jm9705014 BindingDB Entry DOI: 10.7270/Q2H995V2
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50057828 ((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...) Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)| Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	94	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 activity against human trypsin				J Med Chem 40: 1565-9 (1997) Article DOI: 10.1021/jm970140s BindingDB Entry DOI: 10.7270/Q2PR7V29
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50063559 (1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-c...) Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccccc1 Show InChI InChI=1S/C27H29N3O2/c28-25(24(21-13-6-2-7-14-21)22-15-8-3-9-16-22)27(32)30-18-10-17-23(30)26(31)29-19-20-11-4-1-5-12-20/h1-9,11-16,23-25H,10,17-19,28H2,(H,29,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	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 41: 1011-3 (1998) Article DOI: 10.1021/jm9706933 BindingDB Entry DOI: 10.7270/Q2ZG6RCF
					More data for this Ligand-Target Pair

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