Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'rawal' and Initial = 'rk'   

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
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090023 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES Fc1ccc(C2CCN(CCCNC(=O)C3C=NC(=O)N[C@@H]3c3ccc(F)c(F)c3)CC2)c(c1)C#N |c:16| Show InChI InChI=1S/C26H26F3N5O2/c27-19-3-4-20(18(12-19)14-30)16-6-10-34(11-7-16)9-1-8-31-25(35)21-15-32-26(36)33-24(21)17-2-5-22(28)23(29)13-17/h2-5,12-13,15-16,21,24H,1,6-11H2,(H,31,35)(H,33,36)/t21?,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090018 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13| Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090027 ((R)-4-(3,4-Difluoro-phenyl)-1,3,6-trimethyl-2-oxo-...) Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1 |t:24| Show InChI InChI=1S/C28H33F3N4O2/c1-18-25(26(34(3)28(37)33(18)2)21-7-10-23(30)24(31)17-21)27(36)32-13-4-14-35-15-11-20(12-16-35)19-5-8-22(29)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,32,36)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50245653 (CHEMBL4100620) Show SMILES COCC1=C([C@H](NC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(cc1)C#N |r,t:3| Show InChI InChI=1S/C29H30F2N6O3/c1-40-17-24-25(26(36-28(39)35-24)20-5-8-22(30)23(31)15-20)27(38)34-11-2-12-37-13-9-29(18-33,10-14-37)21-6-3-19(16-32)4-7-21/h3-8,15,26H,2,9-14,17H2,1H3,(H,34,38)(H2,35,36,39)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50245650 (CHEMBL4062896) Show SMILES COCC1=C([C@H](NCN1)c1ccc(F)cc1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1 |r,t:3| Show InChI InChI=1S/C28H33F2N5O2/c1-37-17-24-25(26(34-19-33-24)20-3-7-22(29)8-4-20)27(36)32-13-2-14-35-15-11-28(18-31,12-16-35)21-5-9-23(30)10-6-21/h3-10,26,33-34H,2,11-17,19H2,1H3,(H,32,36)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090031 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES Fc1ccc(cc1)C1CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 |c:19| Show InChI InChI=1S/C25H27F3N4O2/c26-19-5-2-16(3-6-19)17-8-12-32(13-9-17)11-1-10-29-24(33)20-15-30-25(34)31-23(20)18-4-7-21(27)22(28)14-18/h2-7,14-15,17,20,23H,1,8-13H2,(H,29,33)(H,31,34)/t20?,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50245652 (CHEMBL4081581) Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)c(F)c2)=C1C)c1ccc(F)c(F)c1 |r,c:28| Show InChI InChI=1S/C27H30F4N4O2/c1-16-24(25(33-27(37)34(16)2)19-5-7-21(29)23(31)15-19)26(36)32-10-3-11-35-12-8-17(9-13-35)18-4-6-20(28)22(30)14-18/h4-7,14-15,17,25H,3,8-13H2,1-2H3,(H,32,36)(H,33,37)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090043 (4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...) Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:3| Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090013 (4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...) Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccn1)c1ccc(F)c(F)c1 |t:3| Show InChI InChI=1S/C26H31F2N5O3/c1-36-16-22-23(24(32-26(35)31-22)18-6-7-19(27)20(28)15-18)25(34)30-11-4-12-33-13-8-17(9-14-33)21-5-2-3-10-29-21/h2-3,5-7,10,15,17,23-24H,4,8-9,11-14,16H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090041 (6-(3,4-Difluoro-phenyl)-5-{3-[4-(4-fluoro-phenyl)-...) Show SMILES COC(=O)N1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1 |t:27| Show InChI InChI=1S/C29H33F3N4O4/c1-18-25(26(21-7-10-23(31)24(32)17-21)36(29(39)40-3)28(38)34(18)2)27(37)33-13-4-14-35-15-11-20(12-16-35)19-5-8-22(30)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,33,37)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090021 (3-Acetyl-4-(3,4-difluoro-phenyl)-1,6-dimethyl-2-ox...) Show SMILES CN1C(C)=C([C@H](N(C(C)=O)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |c:3| Show InChI InChI=1S/C29H33F3N4O3/c1-18-26(27(22-7-10-24(31)25(32)17-22)36(19(2)37)29(39)34(18)3)28(38)33-13-4-14-35-15-11-21(12-16-35)20-5-8-23(30)9-6-20/h5-10,17,21,27H,4,11-16H2,1-3H3,(H,33,38)/t27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Melanin-concentrating hormone receptor 1 (Homo sapiens (Human))	BDBM50245651 (CHEMBL4071004) Show SMILES COCC1=C([C@@H](N(C(=O)NCCCN2CCC(CC2)c2cccc(CC(C)=O)c2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |r,t:3| Show InChI InChI=1S/C32H38F2N4O6/c1-20(39)16-21-6-4-7-23(17-21)22-10-14-37(15-11-22)13-5-12-35-31(41)38-29(24-8-9-25(33)26(34)18-24)28(30(40)44-3)27(19-43-2)36-32(38)42/h4,6-9,17-18,22,29H,5,10-16,19H2,1-3H3,(H,35,41)(H,36,42)/t29-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Displacement of [3H]SNAP-7941 from recombinant human MCHR1 expressed in African green monkey COS7 cell membranes				Eur J Med Chem 132: 108-134 (2017) Article DOI: 10.1016/j.ejmech.2017.03.025 BindingDB Entry DOI: 10.7270/Q2X350V4
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316806 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES Cc1ccc(CSc2ncnc3n(cnc23)[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C19H22N4O3S/c1-11-2-4-12(5-3-11)8-27-19-15-18(20-9-21-19)23(10-22-15)14-6-13(7-24)16(25)17(14)26/h2-5,9-10,13-14,16-17,24-26H,6-8H2,1H3/t13-,14-,16-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50240561 ((2R,3R,4S,5R)-2-(6-(benzylthio)-9H-purin-9-yl)-5-(...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3)ncnc12 |r| Show InChI InChI=1S/C17H18N4O4S/c22-6-11-13(23)14(24)17(25-11)21-9-20-12-15(21)18-8-19-16(12)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13-,14-,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.43E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316801 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(Cl)cc3)ncnc12 |r| Show InChI InChI=1S/C18H19ClN4O3S/c19-12-3-1-10(2-4-12)7-27-18-14-17(20-8-21-18)23(9-22-14)13-5-11(6-24)15(25)16(13)26/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.56E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316811 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(Cl)c(Cl)c3)ncnc12 |r| Show InChI InChI=1S/C18H18Cl2N4O3S/c19-11-2-1-9(3-12(11)20)6-28-18-14-17(21-7-22-18)24(8-23-14)13-4-10(5-25)15(26)16(13)27/h1-3,7-8,10,13,15-16,25-27H,4-6H2/t10-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.68E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316802 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(Br)cc3)ncnc12 |r| Show InChI InChI=1S/C18H19BrN4O3S/c19-12-3-1-10(2-4-12)7-27-18-14-17(20-8-21-18)23(9-22-14)13-5-11(6-24)15(25)16(13)26/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.11E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316798 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3cccc(c3)C(F)(F)F)ncnc12 |r| Show InChI InChI=1S/C19H19F3N4O3S/c20-19(21,22)12-3-1-2-10(4-12)7-30-18-14-17(23-8-24-18)26(9-25-14)13-5-11(6-27)15(28)16(13)29/h1-4,8-9,11,13,15-16,27-29H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.22E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316795 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3Cl)ncnc12 |r| Show InChI InChI=1S/C18H19ClN4O3S/c19-12-4-2-1-3-10(12)7-27-18-14-17(20-8-21-18)23(9-22-14)13-5-11(6-24)15(25)16(13)26/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.42E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316796 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES Cc1ccccc1CSc1ncnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H22N4O3S/c1-11-4-2-3-5-12(11)8-27-19-15-18(20-9-21-19)23(10-22-15)14-6-13(7-24)16(25)17(14)26/h2-5,9-10,13-14,16-17,24-26H,6-8H2,1H3/t13-,14-,16-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.49E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (RAT)	BDBM50403048 (CHEMBL2216805) Show SMILES CN1CCC=C(C1)N1C(SCC1=O)c1ccc(C)cc1 |c:4| Show InChI InChI=1S/C16H20N2OS/c1-12-5-7-13(8-6-12)16-18(15(19)11-20-16)14-4-3-9-17(2)10-14/h4-8,16H,3,9-11H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Hari Singh Gour University Curated by ChEMBL					Assay Description Displacement of [3H]QNB from M1 receptor in Wistar rat cerebral cortex homogenate				Bioorg Med Chem 20: 3378-95 (2012) Article DOI: 10.1016/j.bmc.2012.03.069 BindingDB Entry DOI: 10.7270/Q2222VX4
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316797 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3cccc(c3)[N+]([O-])=O)ncnc12 |r| Show InChI InChI=1S/C18H19N5O5S/c24-6-11-5-13(16(26)15(11)25)22-9-21-14-17(22)19-8-20-18(14)29-7-10-2-1-3-12(4-10)23(27)28/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.66E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316799 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES Cc1cccc(CSc2ncnc3n(cnc23)[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1 |r| Show InChI InChI=1S/C19H22N4O3S/c1-11-3-2-4-12(5-11)8-27-19-15-18(20-9-21-19)23(10-22-15)14-6-13(7-24)16(25)17(14)26/h2-5,9-10,13-14,16-17,24-26H,6-8H2,1H3/t13-,14-,16-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.68E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316812 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3c(F)cccc3Cl)ncnc12 |r| Show InChI InChI=1S/C18H18ClFN4O3S/c19-11-2-1-3-12(20)10(11)6-28-18-14-17(21-7-22-18)24(8-23-14)13-4-9(5-25)15(26)16(13)27/h1-3,7-9,13,15-16,25-27H,4-6H2/t9-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.13E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316800 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(F)cc3)ncnc12 |r| Show InChI InChI=1S/C18H19FN4O3S/c19-12-3-1-10(2-4-12)7-27-18-14-17(20-8-21-18)23(9-22-14)13-5-11(6-24)15(25)16(13)26/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.19E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316805 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES COC(=O)c1ccc(CSc2ncnc3n(cnc23)[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H22N4O5S/c1-29-20(28)12-4-2-11(3-5-12)8-30-19-15-18(21-9-22-19)24(10-23-15)14-6-13(7-25)16(26)17(14)27/h2-5,9-10,13-14,16-17,25-27H,6-8H2,1H3/t13-,14-,16-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.09E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316794 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3F)ncnc12 |r| Show InChI InChI=1S/C18H19FN4O3S/c19-12-4-2-1-3-10(12)7-27-18-14-17(20-8-21-18)23(9-22-14)13-5-11(6-24)15(25)16(13)26/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.48E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316810 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(Cl)cc3Cl)ncnc12 |r| Show InChI InChI=1S/C18H18Cl2N4O3S/c19-11-2-1-9(12(20)4-11)6-28-18-14-17(21-7-22-18)24(8-23-14)13-3-10(5-25)15(26)16(13)27/h1-2,4,7-8,10,13,15-16,25-27H,3,5-6H2/t10-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.07E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316809 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES COc1ccc(CSc2ncnc3n(cnc23)[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C19H22N4O4S/c1-27-13-4-2-11(3-5-13)8-28-19-15-18(20-9-21-19)23(10-22-15)14-6-12(7-24)16(25)17(14)26/h2-5,9-10,12,14,16-17,24-26H,6-8H2,1H3/t12-,14-,16-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316813 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES Cc1cc(C)c(CSc2ncnc3n(cnc23)[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1 |r| Show InChI InChI=1S/C21H26N4O3S/c1-11-4-12(2)15(13(3)5-11)8-29-21-17-20(22-9-23-21)25(10-24-17)16-6-14(7-26)18(27)19(16)28/h4-5,9-10,14,16,18-19,26-28H,6-8H2,1-3H3/t14-,16-,18-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.31E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316808 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(OC(F)(F)F)cc3)ncnc12 |r| Show InChI InChI=1S/C19H19F3N4O4S/c20-19(21,22)30-12-3-1-10(2-4-12)7-31-18-14-17(23-8-24-18)26(9-25-14)13-5-11(6-27)15(28)16(13)29/h1-4,8-9,11,13,15-16,27-29H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.55E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316807 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES CS(=O)(=O)c1ccc(CSc2ncnc3n(cnc23)[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C19H22N4O5S2/c1-30(27,28)13-4-2-11(3-5-13)8-29-19-15-18(20-9-21-19)23(10-22-15)14-6-12(7-24)16(25)17(14)26/h2-5,9-10,12,14,16-17,24-26H,6-8H2,1H3/t12-,14-,16-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.37E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316803 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12 |r| Show InChI InChI=1S/C18H19N5O5S/c24-6-11-5-13(16(26)15(11)25)22-9-21-14-17(22)19-8-20-18(14)29-7-10-1-3-12(4-2-10)23(27)28/h1-4,8-9,11,13,15-16,24-26H,5-7H2/t11-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.41E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316793 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3)ncnc12 |r| Show InChI InChI=1S/C18H20N4O3S/c23-7-12-6-13(16(25)15(12)24)22-10-21-14-17(22)19-9-20-18(14)26-8-11-4-2-1-3-5-11/h1-5,9-10,12-13,15-16,23-25H,6-8H2/t12-,13-,15-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.05E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Adenosine kinase (Toxoplasma gondii)	BDBM50316804 ((1'R,2'S,3'R,4'R)-1-[2,3-Dihydroxy-4-(hydroxymethy...) Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)C#N)ncnc12 |r| Show InChI InChI=1S/C19H19N5O3S/c20-6-11-1-3-12(4-2-11)8-28-19-15-18(21-9-22-19)24(10-23-15)14-5-13(7-25)16(26)17(14)27/h1-4,9-10,13-14,16-17,25-27H,5,7-8H2/t13-,14-,16-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.29E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Georgia Curated by ChEMBL					Assay Description Binding affinity to Toxoplasma gondii adenosine kinase after 20 mins by radioactivity method				Bioorg Med Chem 18: 3403-12 (2010) Article DOI: 10.1016/j.bmc.2010.04.003 BindingDB Entry DOI: 10.7270/Q2WH2Q43
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Fyn (Homo sapiens (Human))	BDBM8793 (7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phen...) Show SMILES CN1CCN(CC1)[C@H]1CC[C@@H](CC1)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r,wU:10.14,wD:7.7,(-.91,-10.51,;-1.37,-9.04,;-2.87,-8.71,;-3.34,-7.24,;-2.3,-6.11,;-.8,-6.44,;-.33,-7.91,;-2.72,-4.63,;-1.64,-3.52,;-2.06,-2.04,;-3.55,-1.66,;-4.63,-2.76,;-4.21,-4.25,;-4.03,-.2,;-3.12,1.05,;-4.03,2.3,;-3.55,3.76,;-4.69,4.8,;-4.36,6.3,;-2.89,6.77,;-2.56,8.27,;-1.1,8.74,;-.48,10.15,;1.05,10.33,;1.96,9.09,;1.35,7.68,;-.18,7.5,;-1.75,5.73,;-2.08,4.23,;-5.49,1.82,;-6.82,2.59,;-6.82,4.13,;-8.16,1.82,;-8.16,.28,;-6.82,-.49,;-5.49,.28,)| Show InChI InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)/t22-,23-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Inhibition of Fyn (unknown origin) using Src-family kinase bisamide rhodamine 110 peptide substrate after 1 hr by fluorescence assay				Eur J Med Chem 157: 503-526 (2018) Article DOI: 10.1016/j.ejmech.2018.08.023 BindingDB Entry DOI: 10.7270/Q2DF6TX4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lyn (Homo sapiens (Human))	BDBM50413999 (CGP77675 | CHEMBL475584) Show SMILES COc1cccc(c1)-c1cn(-c2ccc(CCN3CCC(O)CC3)cc2)c2ncnc(N)c12 Show InChI InChI=1S/C26H29N5O2/c1-33-22-4-2-3-19(15-22)23-16-31(26-24(23)25(27)28-17-29-26)20-7-5-18(6-8-20)9-12-30-13-10-21(32)11-14-30/h2-8,15-17,21,32H,9-14H2,1H3,(H2,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Inhibition of Lyn (unknown origin) using Src-family kinase bisamide rhodamine 110 peptide substrate after 1 hr by fluorescence assay				Eur J Med Chem 157: 503-526 (2018) Article DOI: 10.1016/j.ejmech.2018.08.023 BindingDB Entry DOI: 10.7270/Q2DF6TX4
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50142887 (1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...) Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12 Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Inhibition of Src (unknown origin) using Src-family kinase bisamide rhodamine 110 peptide substrate after 1 hr by fluorescence assay				Eur J Med Chem 157: 503-526 (2018) Article DOI: 10.1016/j.ejmech.2018.08.023 BindingDB Entry DOI: 10.7270/Q2DF6TX4
					More data for this Ligand-Target Pair
C-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50403053 (CHEMBL2216810) Show SMILES C[C@H](NC(=O)C[C@H]1S[C@@H](N(CC(=O)NCCCN2CCCCC2)C1=O)c1ccc(Cl)cc1Cl)c1cccc2ccccc12 |r| Show InChI InChI=1S/C33H38Cl2N4O3S/c1-22(25-12-7-10-23-9-3-4-11-26(23)25)37-30(40)20-29-32(42)39(33(43-29)27-14-13-24(34)19-28(27)35)21-31(41)36-15-8-18-38-16-5-2-6-17-38/h3-4,7,9-14,19,22,29,33H,2,5-6,8,15-18,20-21H2,1H3,(H,36,41)(H,37,40)/t22-,29+,33+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Hari Singh Gour University Curated by ChEMBL					Assay Description Antagonist activity at CCR4				Bioorg Med Chem 20: 3378-95 (2012) Article DOI: 10.1016/j.bmc.2012.03.069 BindingDB Entry DOI: 10.7270/Q2222VX4
					More data for this Ligand-Target Pair
C-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50142347 (2-[(2R,5R)-5-[(3-Chloro-2-methyl-benzylcarbamoyl)-...) Show SMILES Cc1c(Cl)cccc1CNC(=O)C[C@H]1S[C@@H](N(CC(=O)NCCCN2CCCCC2)C1=O)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C29H35Cl3N4O3S/c1-19-20(7-5-8-23(19)31)17-34-26(37)16-25-28(39)36(29(40-25)22-10-9-21(30)15-24(22)32)18-27(38)33-11-6-14-35-12-3-2-4-13-35/h5,7-10,15,25,29H,2-4,6,11-14,16-18H2,1H3,(H,33,38)(H,34,37)/t25-,29-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Hari Singh Gour University Curated by ChEMBL					Assay Description Antagonist activity at CCR4				Bioorg Med Chem 20: 3378-95 (2012) Article DOI: 10.1016/j.bmc.2012.03.069 BindingDB Entry DOI: 10.7270/Q2222VX4
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50403049 (CHEMBL2216806) Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(cc2)-c2ccc(OCc3ccccc3)cc2)C1=O Show InChI InChI=1S/C25H19NO4S2/c27-23(28)15-26-24(29)22(32-25(26)31)14-17-6-8-19(9-7-17)20-10-12-21(13-11-20)30-16-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,27,28)/b22-14-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Hari Singh Gour University Curated by ChEMBL					Assay Description Inhibition of GST-tagged PTP1B using pNPP as substrate by spectrophotometric analysis				Bioorg Med Chem 20: 3378-95 (2012) Article DOI: 10.1016/j.bmc.2012.03.069 BindingDB Entry DOI: 10.7270/Q2222VX4
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50528546 (CHEMBL4516243) Show SMILES O=S(=O)(CC1CS1)c1ccc(cc1)-n1cc(nn1)-c1ccc(cc1)-c1ccncc1 Show InChI InChI=1S/C22H18N4O2S2/c27-30(28,15-20-14-29-20)21-7-5-19(6-8-21)26-13-22(24-25-26)18-3-1-16(2-4-18)17-9-11-23-12-10-17/h1-13,20H,14-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
Maharaja Ranjit Singh Punjab Technical University Curated by ChEMBL					Assay Description Inhibition of MMP2 catalytic domain (unknown origin) using Ac-PLG-[2-mercapto-4-methylpentanoyl]-LG-OC2H5 as substrate preincubated for 45 to 120 min...				Eur J Med Chem 180: 486-508 (2019) Article DOI: 10.1016/j.ejmech.2019.07.043 BindingDB Entry DOI: 10.7270/Q2959N1V
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	840	n/a	n/a	n/a	n/a	n/a	n/a
Maharaja Ranjit Singh Punjab Technical University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) by EIA				Eur J Med Chem 180: 486-508 (2019) Article DOI: 10.1016/j.ejmech.2019.07.043 BindingDB Entry DOI: 10.7270/Q2959N1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50528543 (CHEMBL4540611) Show SMILES COc1ccc(cc1)-c1nn(cc1\C=C1/SC(=O)NC1=O)-c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C21H17N3O5S2/c1-29-16-7-3-13(4-8-16)19-14(11-18-20(25)22-21(26)30-18)12-24(23-19)15-5-9-17(10-6-15)31(2,27)28/h3-12H,1-2H3,(H,22,25,26)/b18-11-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	880	n/a	n/a	n/a	n/a	n/a	n/a
Maharaja Ranjit Singh Punjab Technical University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) by EIA				Eur J Med Chem 180: 486-508 (2019) Article DOI: 10.1016/j.ejmech.2019.07.043 BindingDB Entry DOI: 10.7270/Q2959N1V
					More data for this Ligand-Target Pair
Large neutral amino acids transporter small subunit 1 (Homo sapiens (Human))	BDBM50528545 (CHEMBL4526588) Show SMILES FC(F)(F)Oc1ccc(\N=c2/ssnc2Cl)nc1 Show InChI InChI=1S/C8H3ClF3N3OS2/c9-6-7(17-18-15-6)14-5-2-1-4(3-13-5)16-8(10,11)12/h1-3H/b14-7-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	980	n/a	n/a	n/a	n/a	n/a	n/a
Maharaja Ranjit Singh Punjab Technical University Curated by ChEMBL					Assay Description Inhibition of recombinant human LAT1				Eur J Med Chem 180: 486-508 (2019) Article DOI: 10.1016/j.ejmech.2019.07.043 BindingDB Entry DOI: 10.7270/Q2959N1V
					More data for this Ligand-Target Pair
TYR_PHOSPHATASE_2 domain-containing protein (Mycobacterium tuberculosis)	BDBM50403052 (CHEMBL2216811) Show SMILES [O-][N+](=O)c1ccc2N(Cc3ccc(Br)cc3)C(=O)C3(N(C(=O)CS3(=O)=O)c3ccc(F)c(F)c3)c2c1 Show InChI InChI=1S/C23H14BrF2N3O6S/c24-14-3-1-13(2-4-14)11-27-20-8-6-16(29(32)33)9-17(20)23(22(27)31)28(21(30)12-36(23,34)35)15-5-7-18(25)19(26)10-15/h1-10H,11-12H2	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dr. Hari Singh Gour University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis protein tyrosine phosphatase B				Bioorg Med Chem 20: 3378-95 (2012) Article DOI: 10.1016/j.bmc.2012.03.069 BindingDB Entry DOI: 10.7270/Q2222VX4
					More data for this Ligand-Target Pair
Probable maltase-glucoamylase 2 (Homo sapiens)	BDBM50502004 (CHEMBL4453256) Show SMILES COc1ccc(cc1)-c1csc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)c(n2)-c2ccc(Br)cc2)n1 Show InChI InChI=1S/C27H19Br2N5O2S2/c1-36-21-12-6-16(7-13-21)22-14-37-26(30-22)31-23(35)15-38-27-32-24(17-2-8-19(28)9-3-17)25(33-34-27)18-4-10-20(29)11-5-18/h2-14H,15H2,1H3,(H,30,31,35)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.85E+3	n/a	n/a	n/a	n/a	n/a	n/a
Maharaja Ranjit Singh Punjab Technical University Curated by ChEMBL					Assay Description Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl alpha-d-glucopyranoside as substrate preincubated for 15 mins followed by substr...				Eur J Med Chem 180: 486-508 (2019) Article DOI: 10.1016/j.ejmech.2019.07.043 BindingDB Entry DOI: 10.7270/Q2959N1V
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50000541 ((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...) Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1 Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Maharaja Ranjit Singh Punjab Technical University Curated by ChEMBL					Assay Description Inhibition of 5-LOX (unknown origin)				Eur J Med Chem 180: 486-508 (2019) Article DOI: 10.1016/j.ejmech.2019.07.043 BindingDB Entry DOI: 10.7270/Q2959N1V
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM152734 (11-bromo-5-[4-(2-fluorophenyl)piperazine-1- carbon...) Show SMILES Fc1ccccc1N1CCN(CC1)C(=O)c1[nH]nc-2c1CSc1sc(Br)cc-21 Show InChI InChI=1S/C19H16BrFN4OS2/c20-15-9-11-16-12(10-27-19(11)28-15)17(23-22-16)18(26)25-7-5-24(6-8-25)14-4-2-1-3-13(14)21/h1-4,9H,5-8,10H2,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Maharaja Ranjit Singh Punjab Technical University Curated by ChEMBL					Assay Description Inhibition of 5-LOX (unknown origin)				Eur J Med Chem 180: 486-508 (2019) Article DOI: 10.1016/j.ejmech.2019.07.043 BindingDB Entry DOI: 10.7270/Q2959N1V
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Homo sapiens (Human))	BDBM50000541 ((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...) Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1 Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indo-Soviet Friendship College of Pharmacy (ISFCP) Curated by ChEMBL					Assay Description Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 d...				Bioorg Med Chem 25: 4533-4552 (2017) Article DOI: 10.1016/j.bmc.2017.07.003 BindingDB Entry DOI: 10.7270/Q2125W42
					More data for this Ligand-Target Pair

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