Compile Data Set for Download or QSAR

Found 78 hits with Last Name = 'macdonald' and Initial = 'i'   

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
Cholinesterase (Homo sapiens (Human))	BDBM50219206 (Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...) Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12 Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50308418 (CHEMBL605824 | N-[2-(N',N'-diisopropylamin...) Show SMILES CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc12)C(C)C Show InChI InChI=1S/C21H27N3OS/c1-15(2)23(16(3)4)14-13-22-21(25)24-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50292603 (2-(pyrrolidin-1-yl)ethyl 10H-phenothiazine-10-carb...) Show SMILES O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H20N2O2S/c22-19(23-14-13-20-11-5-6-12-20)21-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)21/h1-4,7-10H,5-6,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H1 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50292604 (3-(diethylamino)propyl 10H-phenothiazine-10-carbox...) Show SMILES CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H1 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50292603 (2-(pyrrolidin-1-yl)ethyl 10H-phenothiazine-10-carb...) Show SMILES O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H20N2O2S/c22-19(23-14-13-20-11-5-6-12-20)21-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)21/h1-4,7-10H,5-6,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H2 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM120262 (EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...) Show SMILES CC[N+](C)(C)c1cccc(O)c1 Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50292604 (3-(diethylamino)propyl 10H-phenothiazine-10-carbox...) Show SMILES CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H2 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50308418 (CHEMBL605824 | N-[2-(N',N'-diisopropylamin...) Show SMILES CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc12)C(C)C Show InChI InChI=1S/C21H27N3OS/c1-15(2)23(16(3)4)14-13-22-21(25)24-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.64E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50292603 (2-(pyrrolidin-1-yl)ethyl 10H-phenothiazine-10-carb...) Show SMILES O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H20N2O2S/c22-19(23-14-13-20-11-5-6-12-20)21-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)21/h1-4,7-10H,5-6,11-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at serotonin 5HT3 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31904 (CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...) Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12 Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50100134 (2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiaz...) Show SMILES CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C Show InChI InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50292604 (3-(diethylamino)propyl 10H-phenothiazine-10-carbox...) Show SMILES CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C20H24N2O2S/c1-3-21(4-2)14-9-15-24-20(23)22-16-10-5-7-12-18(16)25-19-13-8-6-11-17(19)22/h5-8,10-13H,3-4,9,14-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at serotonin 5HT3 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50100134 (2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiaz...) Show SMILES CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C Show InChI InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.99E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50219223 (1-(10H-phenothiazin-10-yl)-4-phenylbutan-1-one | C...) Show SMILES O=C(CCCc1ccccc1)N1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C22H19NOS/c24-22(16-8-11-17-9-2-1-3-10-17)23-18-12-4-6-14-20(18)25-21-15-7-5-13-19(21)23/h1-7,9-10,12-15H,8,11,16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
Dalhousie University Curated by ChEMBL					Assay Description Antagonist activity at histamine H2 receptor (unknown origin) by PDSP assay				Bioorg Med Chem Lett 23: 3822-5 (2013) Article DOI: 10.1016/j.bmcl.2013.04.082 BindingDB Entry DOI: 10.7270/Q2H133DC
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM31904 (CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...) Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12 Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	9.73E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM120262 (EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...) Show SMILES CC[N+](C)(C)c1cccc(O)c1 Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	1.98E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalhousie University					Assay Description Inhibition constant using AChE or BuChE.				Biochemistry 51: 7046-53 (2012) Article DOI: 10.1021/bi300955k BindingDB Entry DOI: 10.7270/Q2J101R6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM519 ((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283145 ((4S,4aS,5S)-2-((2R,3S)-2-Hydroxy-3-{3-methyl-2-[(n...) Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C40H54N4O4/c1-26(2)36(42-37(46)31-20-19-28-15-9-10-16-29(28)22-31)39(48)41-33(21-27-13-7-6-8-14-27)35(45)25-44-24-32-18-12-11-17-30(32)23-34(44)38(47)43-40(3,4)5/h6-10,13-16,19-20,22,26,30,32-36,45H,11-12,17-18,21,23-25H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t30?,32?,33-,34-,35+,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50308469 ((2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)ph...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H23ClO6/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283146 ((6S,7S,8aS)-2-[(R)-2-Hydroxy-4-((S)-4-hydroxy-phen...) Show SMILES CC(C)[C@@H]1NC(=O)CCCCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN1CC3CCCCC3C[C@H]1C(=O)NC(C)(C)C)cc2 Show InChI InChI=1S/C36H58N4O5/c1-24(2)33-35(44)37-29(20-25-15-17-28(18-16-25)45-19-11-7-6-8-14-32(42)38-33)31(41)23-40-22-27-13-10-9-12-26(27)21-30(40)34(43)39-36(3,4)5/h15-18,24,26-27,29-31,33,41H,6-14,19-23H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)/t26?,27?,29-,30-,31+,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50005701 (CHEMBL337283 | N*1*-[1-Benzyl-3-(2-tert-butylcarba...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of HIV protease				Bioorg Med Chem Lett 6: 435-438 (1996) Article DOI: 10.1016/0960-894X(96)00034-0 BindingDB Entry DOI: 10.7270/Q2W095X8
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM20880 ((2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)me...) Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 Show InChI InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313364 ((2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphen...) Show SMILES CCc1ccc(Cc2cc(ccc2C)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C22H28O5/c1-3-14-5-7-15(8-6-14)10-17-11-16(9-4-13(17)2)22-21(26)20(25)19(24)18(12-23)27-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283142 ((6S,7S,8aS)-2-[(R)-2-Hydroxy-2-((1S,10S)-10-isopro...) Show SMILES CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN1CC3CCCCC3C[C@H]1C(=O)NC(C)(C)C)cc2 Show InChI InChI=1S/C35H56N4O5/c1-23(2)32-34(43)36-28(19-24-14-16-27(17-15-24)44-18-10-6-7-13-31(41)37-32)30(40)22-39-21-26-12-9-8-11-25(26)20-29(39)33(42)38-35(3,4)5/h14-17,23,25-26,28-30,32,40H,6-13,18-22H2,1-5H3,(H,36,43)(H,37,41)(H,38,42)/t25?,26?,28-,29-,30+,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313371 ((2S,3R,4S,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)ph...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H23ClO5/c1-11-17(22)18(23)19(24)20(26-11)13-5-8-16(21)14(10-13)9-12-3-6-15(25-2)7-4-12/h3-8,10-11,17-20,22-24H,9H2,1-2H3/t11-,17-,18+,19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283143 ((4S,4aS,5S)-2-{(2R,3S)-3-[2-((S)-Acetylamino)-3-me...) Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C31H50N4O4/c1-20(2)28(32-21(3)36)30(39)33-25(16-22-12-8-7-9-13-22)27(37)19-35-18-24-15-11-10-14-23(24)17-26(35)29(38)34-31(4,5)6/h7-9,12-13,20,23-28,37H,10-11,14-19H2,1-6H3,(H,32,36)(H,33,39)(H,34,38)/t23?,24?,25-,26-,27+,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313374 ((5S,6R,7R,8S)-5-(3-(4-ethylbenzyl)-4-methylphenyl)...) Show SMILES CCc1ccc(Cc2cc(ccc2C)[C@@H]2OC3(CC3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C23H28O4/c1-3-15-5-7-16(8-6-15)12-18-13-17(9-4-14(18)2)21-19(24)20(25)22(26)23(27-21)10-11-23/h4-9,13,19-22,24-26H,3,10-12H2,1-2H3/t19-,20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283147 ((6S,7S,8aS)-2-[(R)-2-Hydroxy-2-((1S,12S)-12-isopro...) Show SMILES CC(C)[C@@H]1NC(=O)CCCCCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN1CC3CCCCC3C[C@H]1C(=O)NC(C)(C)C)cc2 Show InChI InChI=1S/C37H60N4O5/c1-25(2)34-36(45)38-30(21-26-16-18-29(19-17-26)46-20-12-8-6-7-9-15-33(43)39-34)32(42)24-41-23-28-14-11-10-13-27(28)22-31(41)35(44)40-37(3,4)5/h16-19,25,27-28,30-32,34,42H,6-15,20-24H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/t27?,28?,30-,31-,32+,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313367 ((6S,7R,8R,9S)-6-(3-(4-ethylbenzyl)-4-methylphenyl)...) Show SMILES CCc1ccc(Cc2cc(ccc2C)[C@@H]2OC3(COC3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C23H28O5/c1-3-15-5-7-16(8-6-15)10-18-11-17(9-4-14(18)2)21-19(24)20(25)22(26)23(28-21)12-27-13-23/h4-9,11,19-22,24-26H,3,10,12-13H2,1-2H3/t19-,20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313384 ((2S,3R,4R,5S,6S)-2-(4-chloro-3-(4-methoxybenzyl)ph...) Show SMILES CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CF)c1ccc(Cl)c(Cc2ccc(OC)cc2)c1 |r| Show InChI InChI=1S/C21H24ClFO5/c1-26-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)20-18(24)19(25)21(27-2)17(11-23)28-20/h3-8,10,17-21,24-25H,9,11H2,1-2H3/t17-,18-,19-,20+,21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283154 (3N-(tert-butyl)-2-{2-hydroxy-2-[19-isopropyl-17,20...) Show SMILES CC(C)[C@@H]1NC(=O)c2cc3ccccc3cc2OCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN1CC3CCCCC3C[C@H]1C(=O)NC(C)(C)C)cc2 Show InChI InChI=1S/C43H58N4O6/c1-27(2)39-42(51)44-35(37(48)26-47-25-32-14-9-8-12-30(32)23-36(47)41(50)46-43(3,4)5)21-28-15-17-33(18-16-28)52-19-10-20-53-38-24-31-13-7-6-11-29(31)22-34(38)40(49)45-39/h6-7,11,13,15-18,22,24,27,30,32,35-37,39,48H,8-10,12,14,19-21,23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t30?,32?,35-,36-,37+,39-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283155 ((4S,4aS,5S)-2-{(2R,3S)-3-[2-((S)-Heptanoylamino)-3...) Show SMILES CCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCCC2C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C36H60N4O4/c1-7-8-9-13-20-32(42)38-33(25(2)3)35(44)37-29(21-26-16-11-10-12-17-26)31(41)24-40-23-28-19-15-14-18-27(28)22-30(40)34(43)39-36(4,5)6/h10-12,16-17,25,27-31,33,41H,7-9,13-15,18-24H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t27?,28?,29-,30-,31+,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313368 ((6S,7R,8R,9S)-6-(3-(4-methoxybenzyl)-4-methylpheny...) Show SMILES COc1ccc(Cc2cc(ccc2C)[C@@H]2OC3(COC3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C22H26O6/c1-13-3-6-15(10-16(13)9-14-4-7-17(26-2)8-5-14)20-18(23)19(24)21(25)22(28-20)11-27-12-22/h3-8,10,18-21,23-25H,9,11-12H2,1-2H3/t18-,19-,20+,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283156 ((6S,7S,8aS)-2-[(R)-2-Hydroxy-2-((Z)-(1S,10S)-10-is...) Show SMILES CC(C)[C@@H]1NC(=O)\C=C/CCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN1CC3CCCCC3C[C@H]1C(=O)NC(C)(C)C)cc2 |c:7| Show InChI InChI=1S/C35H54N4O5/c1-23(2)32-34(43)36-28(19-24-14-16-27(17-15-24)44-18-10-6-7-13-31(41)37-32)30(40)22-39-21-26-12-9-8-11-25(26)20-29(39)33(42)38-35(3,4)5/h7,13-17,23,25-26,28-30,32,40H,6,8-12,18-22H2,1-5H3,(H,36,43)(H,37,41)(H,38,42)/b13-7-/t25?,26?,28-,29-,30+,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313375 ((5S,6R,7R,8S)-5-(3-(4-methoxybenzyl)-4-methylpheny...) Show SMILES COc1ccc(Cc2cc(ccc2C)[C@@H]2OC3(CC3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C22H26O5/c1-13-3-6-15(12-16(13)11-14-4-7-17(26-2)8-5-14)20-18(23)19(24)21(25)22(27-20)9-10-22/h3-8,12,18-21,23-25H,9-11H2,1-2H3/t18-,19-,20+,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283158 ((6S,7S,8aS)-2-[(R)-2-Hydroxy-2-((1S,15S)-15-isopro...) Show SMILES CC(C)[C@@H]1NC(=O)c2ccccc2OCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN1CC3CCCCC3C[C@H]1C(=O)NC(C)(C)C)cc2 Show InChI InChI=1S/C39H56N4O6/c1-25(2)35-38(47)40-31(33(44)24-43-23-28-12-7-6-11-27(28)22-32(43)37(46)42-39(3,4)5)21-26-15-17-29(18-16-26)48-19-10-20-49-34-14-9-8-13-30(34)36(45)41-35/h8-9,13-18,25,27-28,31-33,35,44H,6-7,10-12,19-24H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t27?,28?,31-,32-,33+,35-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283148 ((6S,7S,8aS)-2-{(R)-2-Hydroxy-4-((S)-4-hydroxy-phen...) Show SMILES CC(C)[C@@H]1NC(=O)\C=C/CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN1CC3CCCCC3C[C@H]1C(=O)NC(C)(C)C)cc2 |c:7| Show InChI InChI=1S/C36H56N4O5/c1-24(2)33-35(44)37-29(20-25-15-17-28(18-16-25)45-19-11-7-6-8-14-32(42)38-33)31(41)23-40-22-27-13-10-9-12-26(27)21-30(40)34(43)39-36(3,4)5/h8,14-18,24,26-27,29-31,33,41H,6-7,9-13,19-23H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)/b14-8-/t26?,27?,29-,30-,31+,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity of compound against HIV protease from BRU (IIIB) strain of HIV- 1 virus was determined				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283151 (2-[22-[2-[3-(tert-butylcarbamoyl)-(3S,4aS,8aS)-per...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@@H]1Cc2ccc(OCCCOc3cc4ccccc4cc3C(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2 Show InChI InChI=1S/C42H55N5O7/c1-42(2,3)46-41(52)35-21-28-10-6-7-12-30(28)24-47(35)25-36(48)33-19-26-13-15-31(16-14-26)53-17-8-18-54-37-22-29-11-5-4-9-27(29)20-32(37)39(50)45-34(23-38(43)49)40(51)44-33/h4-5,9,11,13-16,20,22,28,30,33-36,48H,6-8,10,12,17-19,21,23-25H2,1-3H3,(H2,43,49)(H,44,51)(H,45,50)(H,46,52)/t28?,30?,33-,34-,35-,36+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283157 (2-[21-[2-[3-(tert-butylcarbamoyl)-(3S,4aS,8aS)-per...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@@H]1Cc2ccc(OCCOc3cc4ccccc4cc3C(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2 Show InChI InChI=1S/C41H53N5O7/c1-41(2,3)45-40(51)34-20-27-9-6-7-11-29(27)23-46(34)24-35(47)32-18-25-12-14-30(15-13-25)52-16-17-53-36-21-28-10-5-4-8-26(28)19-31(36)38(49)44-33(22-37(42)48)39(50)43-32/h4-5,8,10,12-15,19,21,27,29,32-35,47H,6-7,9,11,16-18,20,22-24H2,1-3H3,(H2,42,48)(H,43,50)(H,44,49)(H,45,51)/t27?,29?,32-,33-,34-,35+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313377 ((6S,7R,8R,9S)-6-[3-(4-Ethyl-benzyl)-4-methyl-pheny...) Show SMILES CCc1ccc(Cc2cc(ccc2C)[C@@H]2OC3(CS(=O)(=O)C3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C23H28O6S/c1-3-15-5-7-16(8-6-15)10-18-11-17(9-4-14(18)2)21-19(24)20(25)22(26)23(29-21)12-30(27,28)13-23/h4-9,11,19-22,24-26H,3,10,12-13H2,1-2H3/t19-,20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288787 (CHEMBL137282 | Macrocyclic Norstatine derivative) Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H]1Cc2ccc(OCCCOc3cc4ccccc4cc3C(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2 Show InChI InChI=1S/C37H45N5O8/c1-37(2,3)41-35(47)29-10-6-15-42(29)36(48)32(44)27-18-22-11-13-25(14-12-22)49-16-7-17-50-30-20-24-9-5-4-8-23(24)19-26(30)33(45)40-28(21-31(38)43)34(46)39-27/h4-5,8-9,11-14,19-20,27-29,32,44H,6-7,10,15-18,21H2,1-3H3,(H2,38,43)(H,39,46)(H,40,45)(H,41,47)/t27-,28-,29-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of HIV protease				Bioorg Med Chem Lett 6: 435-438 (1996) Article DOI: 10.1016/0960-894X(96)00034-0 BindingDB Entry DOI: 10.7270/Q2W095X8
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313381 ((2S,3R,4S,6S)-2-(4-chloro-3-(4-methoxybenzyl)pheny...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H23ClO5/c1-25-15-5-2-12(3-6-15)8-14-9-13(4-7-17(14)21)20-19(24)18(23)10-16(11-22)26-20/h2-7,9,16,18-20,22-24H,8,10-11H2,1H3/t16-,18-,19+,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50288786 ((S)-1-((2R,3S)-3-{(S)-3-Carbamoyl-2-[(quinoline-2-...) Show SMILES CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C33H41N5O6/c1-33(2,3)44-32(43)27-14-9-17-38(27)20-28(39)25(18-21-10-5-4-6-11-21)36-31(42)26(19-29(34)40)37-30(41)24-16-15-22-12-7-8-13-23(22)35-24/h4-8,10-13,15-16,25-28,39H,9,14,17-20H2,1-3H3,(H2,34,40)(H,36,42)(H,37,41)/t25-,26-,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of HIV protease				Bioorg Med Chem Lett 6: 435-438 (1996) Article DOI: 10.1016/0960-894X(96)00034-0 BindingDB Entry DOI: 10.7270/Q2W095X8
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313369 ((6S,7R,8R,9S)-6-(4-chloro-3-(4-methoxybenzyl)pheny...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2OC3(COC3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C21H23ClO6/c1-26-15-5-2-12(3-6-15)8-14-9-13(4-7-16(14)22)19-17(23)18(24)20(25)21(28-19)10-27-11-21/h2-7,9,17-20,23-25H,8,10-11H2,1H3/t17-,18-,19+,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283144 ((6S,7S,8aS)-2-[(R)-2-Hydroxy-2-((Z)-(1S,12S)-12-is...) Show SMILES CC(C)[C@@H]1NC(=O)\C=C/CCCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN1CC3CCCCC3C[C@H]1C(=O)NC(C)(C)C)cc2 |c:7| Show InChI InChI=1S/C37H58N4O5/c1-25(2)34-36(45)38-30(21-26-16-18-29(19-17-26)46-20-12-8-6-7-9-15-33(43)39-34)32(42)24-41-23-28-14-11-10-13-27(28)22-31(41)35(44)40-37(3,4)5/h9,15-19,25,27-28,30-32,34,42H,6-8,10-14,20-24H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/b15-9-/t27?,28?,30-,31-,32+,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313370 ((6S,7R,8R,9S)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl...) Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2OC3(COC3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C22H25ClO6/c1-2-28-16-6-3-13(4-7-16)9-15-10-14(5-8-17(15)23)20-18(24)19(25)21(26)22(29-20)11-27-12-22/h3-8,10,18-21,24-26H,2,9,11-12H2,1H3/t18-,19-,20+,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313373 ((5R,7S,8R,9R,10S)-7-(3-(4-ethylbenzyl)-4-methylphe...) Show SMILES CCc1ccc(Cc2cc(ccc2C)[C@@H]2O[C@]3(CCCO3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C24H30O5/c1-3-16-6-8-17(9-7-16)13-19-14-18(10-5-15(19)2)22-20(25)21(26)23(27)24(29-22)11-4-12-28-24/h5-10,14,20-23,25-27H,3-4,11-13H2,1-2H3/t20-,21-,22+,23+,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 2 (Homo sapiens (Human))	BDBM50313372 ((3S,4R,5R,6S)-6-(4-chloro-3-(4-methoxybenzyl)pheny...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2OC(CO)(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C21H25ClO7/c1-28-15-5-2-12(3-6-15)8-14-9-13(4-7-16(14)22)19-17(25)18(26)20(27)21(10-23,11-24)29-19/h2-7,9,17-20,23-27H,8,10-11H2,1H3/t17-,18-,19+,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Sodium/glucose cotransporter 1 (Homo sapiens (Human))	BDBM50313371 ((2S,3R,4S,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)ph...) Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C20H23ClO5/c1-11-17(22)18(23)19(24)20(26-11)13-5-8-16(21)14(10-13)9-12-3-6-15(25-2)7-4-12/h3-8,10-11,17-20,22-24H,9H2,1-2H3/t11-,17-,18+,19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research& Development Curated by ChEMBL					Assay Description Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs				Bioorg Med Chem Lett 20: 1569-72 (2010) Article DOI: 10.1016/j.bmcl.2010.01.075 BindingDB Entry DOI: 10.7270/Q2DF6RBP
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50283153 (2-[23-[2-[3-(tert-butylcarbamoyl)-(3S,4aS,8aS)-per...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@@H]1Cc2ccc(OCCCCOc3cc4ccccc4cc3C(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2 Show InChI InChI=1S/C43H57N5O7/c1-43(2,3)47-42(53)36-22-29-11-6-7-13-31(29)25-48(36)26-37(49)34-20-27-14-16-32(17-15-27)54-18-8-9-19-55-38-23-30-12-5-4-10-28(30)21-33(38)40(51)46-35(24-39(44)50)41(52)45-34/h4-5,10,12,14-17,21,23,29,31,34-37,49H,6-9,11,13,18-20,22,24-26H2,1-3H3,(H2,44,50)(H,45,52)(H,46,51)(H,47,53)/t29?,31?,34-,35-,36-,37+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition HIV-1 IIIB protease.				Bioorg Med Chem Lett 4: 2217-2222 (1994) Article DOI: 10.1016/S0960-894X(00)80074-8 BindingDB Entry DOI: 10.7270/Q2PG1RP3
					More data for this Ligand-Target Pair

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