Compile Data Set for Download or QSAR

Found 389 hits with Last Name = 'sisko' and Initial = 'jt'   

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))	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
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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484029 (CHEMBL1801258) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1 Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484039 (CHEMBL1800087) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccco3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C21H13Cl2N3O3/c22-14-6-13(11-24)7-17(8-14)29-21-10-16(3-4-18(21)23)28-12-15-9-19(26-25-15)20-2-1-5-27-20/h1-10H,12H2,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484030 (CHEMBL1801256) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB 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 Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484030 (CHEMBL1801256) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484045 (CHEMBL1801257) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484045 (CHEMBL1801257) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484030 (CHEMBL1801256) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccccn1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-14-7-13(11-26)8-16(9-14)31-20-10-15(4-5-17(20)24)30-12-19-21(25)22(29-28-19)18-3-1-2-6-27-18/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484029 (CHEMBL1801258) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1 Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484031 (CHEMBL1801255) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccc(cc3)C#N)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C24H14Cl2N4O2/c25-18-7-16(13-28)8-21(9-18)32-24-11-20(5-6-22(24)26)31-14-19-10-23(30-29-19)17-3-1-15(12-27)2-4-17/h1-11H,14H2,(H,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484029 (CHEMBL1801258) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccc(cc1)-c1nnn[nH]1 Show InChI InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484040 (CHEMBL1801228) Show SMILES Cn1cc(cn1)-c1cc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]1 Show InChI InChI=1S/C21H15Cl2N5O2/c1-28-11-14(10-25-28)20-7-16(26-27-20)12-29-17-2-3-19(23)21(8-17)30-18-5-13(9-24)4-15(22)6-18/h2-8,10-11H,12H2,1H3,(H,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484045 (CHEMBL1801257) Show SMILES Clc1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]c1-c1ccncc1 Show InChI InChI=1S/C22H13Cl3N4O2/c23-15-7-13(11-26)8-17(9-15)31-20-10-16(1-2-18(20)24)30-12-19-21(25)22(29-28-19)14-3-5-27-6-4-14/h1-10H,12H2,(H,28,29)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484032 (CHEMBL1801231) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccncc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-7-14(12-25)8-19(9-16)30-22-11-18(1-2-20(22)24)29-13-17-10-21(28-27-17)15-3-5-26-6-4-15/h1-11H,13H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484022 (CHEMBL1801223) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccccc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C23H15Cl2N3O2/c24-17-8-15(13-26)9-20(10-17)30-23-12-19(6-7-21(23)25)29-14-18-11-22(28-27-18)16-4-2-1-3-5-16/h1-12H,14H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484023 (CHEMBL1801230) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3cccnc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-6-14(11-25)7-19(8-16)30-22-10-18(3-4-20(22)24)29-13-17-9-21(28-27-17)15-2-1-5-26-12-15/h1-10,12H,13H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484039 (CHEMBL1800087) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccco3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C21H13Cl2N3O3/c22-14-6-13(11-24)7-17(8-14)29-21-10-16(3-4-18(21)23)28-12-15-9-19(26-25-15)20-2-1-5-27-20/h1-10H,12H2,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484024 (CHEMBL1801227) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3cccs3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C21H13Cl2N3O2S/c22-14-6-13(11-24)7-17(8-14)28-20-10-16(3-4-18(20)23)27-12-15-9-19(26-25-15)21-2-1-5-29-21/h1-10H,12H2,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484035 (CHEMBL1801266) Show SMILES Clc1ccc(cc1)-c1cnc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)o1 Show InChI InChI=1S/C23H13Cl3N2O3/c24-16-3-1-15(2-4-16)22-12-28-23(31-22)13-29-18-5-6-20(26)21(10-18)30-19-8-14(11-27)7-17(25)9-19/h1-10,12H,13H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484043 (CHEMBL1801262) Show SMILES COc1ccc(cc1)-c1noc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n1 Show InChI InChI=1S/C23H15Cl2N3O4/c1-29-17-4-2-15(3-5-17)23-27-22(32-28-23)13-30-18-6-7-20(25)21(11-18)31-19-9-14(12-26)8-16(24)10-19/h2-11H,13H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484022 (CHEMBL1801223) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccccc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C23H15Cl2N3O2/c24-17-8-15(13-26)9-20(10-17)30-23-12-19(6-7-21(23)25)29-14-18-11-22(28-27-18)16-4-2-1-3-5-16/h1-12H,14H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484026 (CHEMBL1801225) Show SMILES Clc1cc(Oc2cc(OCc3cc(on3)-c3ccccc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C23H14Cl2N2O3/c24-17-8-15(13-26)9-20(10-17)29-23-12-19(6-7-21(23)25)28-14-18-11-22(30-27-18)16-4-2-1-3-5-16/h1-12H,14H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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))	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)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484040 (CHEMBL1801228) Show SMILES Cn1cc(cn1)-c1cc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]1 Show InChI InChI=1S/C21H15Cl2N5O2/c1-28-11-14(10-25-28)20-7-16(26-27-20)12-29-17-2-3-19(23)21(8-17)30-18-5-13(9-24)4-15(22)6-18/h2-8,10-11H,12H2,1H3,(H,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484033 (CHEMBL1801229) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccccn3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C22H14Cl2N4O2/c23-15-7-14(12-25)8-18(9-15)30-22-11-17(4-5-19(22)24)29-13-16-10-21(28-27-16)20-3-1-2-6-26-20/h1-11H,13H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					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
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484031 (CHEMBL1801255) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccc(cc3)C#N)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C24H14Cl2N4O2/c25-18-7-16(13-28)8-21(9-18)32-24-11-20(5-6-22(24)26)31-14-19-10-23(30-29-19)17-3-1-15(12-27)2-4-17/h1-11H,14H2,(H,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484040 (CHEMBL1801228) Show SMILES Cn1cc(cn1)-c1cc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]1 Show InChI InChI=1S/C21H15Cl2N5O2/c1-28-11-14(10-25-28)20-7-16(26-27-20)12-29-17-2-3-19(23)21(8-17)30-18-5-13(9-24)4-15(22)6-18/h2-8,10-11H,12H2,1H3,(H,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484032 (CHEMBL1801231) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccncc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-7-14(12-25)8-19(9-16)30-22-11-18(1-2-20(22)24)29-13-17-10-21(28-27-17)15-3-5-26-6-4-15/h1-11H,13H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484035 (CHEMBL1801266) Show SMILES Clc1ccc(cc1)-c1cnc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)o1 Show InChI InChI=1S/C23H13Cl3N2O3/c24-16-3-1-15(2-4-16)22-12-28-23(31-22)13-29-18-5-6-20(26)21(10-18)30-19-8-14(11-27)7-17(25)9-19/h1-10,12H,13H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484024 (CHEMBL1801227) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3cccs3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C21H13Cl2N3O2S/c22-14-6-13(11-24)7-17(8-14)28-20-10-16(3-4-18(20)23)27-12-15-9-19(26-25-15)21-2-1-5-29-21/h1-10H,12H2,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484032 (CHEMBL1801231) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3ccncc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-7-14(12-25)8-19(9-16)30-22-11-18(1-2-20(22)24)29-13-17-10-21(28-27-17)15-3-5-26-6-4-15/h1-11H,13H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484036 (CHEMBL1801265) Show SMILES Clc1ccc(cc1)-c1nnc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)o1 Show InChI InChI=1S/C22H12Cl3N3O3/c23-15-3-1-14(2-4-15)22-28-27-21(31-22)12-29-17-5-6-19(25)20(10-17)30-18-8-13(11-26)7-16(24)9-18/h1-10H,12H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484028 (CHEMBL1801263) Show SMILES COc1ccc(cc1)-c1nnc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)o1 Show InChI InChI=1S/C23H15Cl2N3O4/c1-29-17-4-2-15(3-5-17)23-28-27-22(32-23)13-30-18-6-7-20(25)21(11-18)31-19-9-14(12-26)8-16(24)10-19/h2-11H,13H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484023 (CHEMBL1801230) Show SMILES Clc1cc(Oc2cc(OCc3cc([nH]n3)-c3cccnc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C22H14Cl2N4O2/c23-16-6-14(11-25)7-19(8-16)30-22-10-18(3-4-20(22)24)29-13-17-9-21(28-27-17)15-2-1-5-26-12-15/h1-10,12H,13H2,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50484041 (CHEMBL1801254) Show SMILES [O-][n+]1ccc(cc1)-c1cc(COc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2)n[nH]1 Show InChI InChI=1S/C22H14Cl2N4O3/c23-16-7-14(12-25)8-19(9-16)31-22-11-18(1-2-20(22)24)30-13-17-10-21(27-26-17)15-3-5-28(29)6-4-15/h1-11H,13H2,(H,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50484026 (CHEMBL1801225) Show SMILES Clc1cc(Oc2cc(OCc3cc(on3)-c3ccccc3)ccc2Cl)cc(c1)C#N Show InChI InChI=1S/C23H14Cl2N2O3/c24-17-8-15(13-26)9-20(10-17)29-23-12-19(6-7-21(23)25)28-14-18-11-22(30-27-18)16-4-2-1-3-5-16/h1-12H,14H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratory Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 20: 4328-32 (2010) Article DOI: 10.1016/j.bmcl.2010.06.083 BindingDB Entry DOI: 10.7270/Q2TH8QJ4
					More data for this Ligand-Target Pair

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