Compile Data Set for Download or QSAR

Found 185 hits with Last Name = 'castonguay' and Initial = 'l'   

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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50105372 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50373120 (CHEMBL260977 | MK-0364) Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(C)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N Show InChI InChI=1S/C27H28ClN3O2/c1-18-8-13-25(30-17-18)33-27(3,4)26(32)31-19(2)24(15-20-9-11-23(28)12-10-20)22-7-5-6-21(14-22)16-29/h5-14,17,19,24H,15H2,1-4H3,(H,31,32)/t19-,24+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0940	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]SR-141716 from human wild type CB1R expressed in CHO cells				J Med Chem 51: 2108-14 (2008) Article DOI: 10.1021/jm7014974 BindingDB Entry DOI: 10.7270/Q27H1KDR
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144790 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50105372 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144790 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM21279 (1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N...) Show SMILES Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]SR-141716 from human wild type CB1R expressed in CHO cells				J Med Chem 51: 2108-14 (2008) Article DOI: 10.1021/jm7014974 BindingDB Entry DOI: 10.7270/Q27H1KDR
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144791 ((S)-3-[2-(2,6-Dichloro-phenyl)-benzooxazol-5-yl]-2...) Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cncc1Cl Show InChI InChI=1S/C22H13Cl4N3O4/c23-11-2-1-3-12(24)19(11)21-29-15-6-10(4-5-17(15)33-21)7-16(22(31)32)28-20(30)18-13(25)8-27-9-14(18)26/h1-6,8-9,16H,7H2,(H,28,30)(H,31,32)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.340	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50200833 (CHEMBL373626 | N-((2S,3S)-4-(4-chlorophenyl)-3-phe...) Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 |r| Show InChI InChI=1S/C26H26ClF3N2O2/c1-17(22(19-7-5-4-6-8-19)15-18-9-12-21(27)13-10-18)32-24(33)25(2,3)34-23-14-11-20(16-31-23)26(28,29)30/h4-14,16-17,22H,15H2,1-3H3,(H,32,33)/t17-,22+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 4757-61 (2010) Article DOI: 10.1016/j.bmcl.2010.06.127 BindingDB Entry DOI: 10.7270/Q2NK3F71
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144786 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H20Cl4N4O5S/c27-14-10-15(28)12-16(11-14)40(38,39)34-7-6-22(34)25(35)33-21(26(36)37)9-13-4-5-19-20(8-13)32-24(31-19)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,21-22H,6-7,9H2,(H,31,32)(H,33,35)(H,36,37)/t21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50323607 (CHEMBL1209596 | rac-N-((2S,3S)-3-(3-bromophenyl)-4...) Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |r| Show InChI InChI=1S/C26H25BrClF3N2O2/c1-16(22(18-5-4-6-20(27)14-18)13-17-7-10-21(28)11-8-17)33-24(34)25(2,3)35-23-12-9-19(15-32-23)26(29,30)31/h4-12,14-16,22H,13H2,1-3H3,(H,33,34)/t16-,22+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 4757-61 (2010) Article DOI: 10.1016/j.bmcl.2010.06.127 BindingDB Entry DOI: 10.7270/Q2NK3F71
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144792 ((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...) Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H15Cl4N3O3/c24-12-3-1-4-13(25)19(12)21-28-16-8-7-11(9-17(16)29-21)10-18(23(32)33)30-22(31)20-14(26)5-2-6-15(20)27/h1-9,18H,10H2,(H,28,29)(H,30,31)(H,32,33)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.690	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50373120 (CHEMBL260977 | MK-0364) Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(C)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N Show InChI InChI=1S/C27H28ClN3O2/c1-18-8-13-25(30-17-18)33-27(3,4)26(32)31-19(2)24(15-20-9-11-23(28)12-10-20)22-7-5-6-21(14-22)16-29/h5-14,17,19,24H,15H2,1-4H3,(H,31,32)/t19-,24+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP-55940 from human wild type CB1R expressed in CHO cells				J Med Chem 51: 2108-14 (2008) Article DOI: 10.1021/jm7014974 BindingDB Entry DOI: 10.7270/Q27H1KDR
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144789 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)9-13-4-5-22-19(8-13)32-25(39-22)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,20-21H,6-7,9H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50200841 (CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...) Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r| Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 4757-61 (2010) Article DOI: 10.1016/j.bmcl.2010.06.127 BindingDB Entry DOI: 10.7270/Q2NK3F71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144787 ((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...) Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H14Cl4N2O4/c24-12-3-1-4-13(25)19(12)21(30)28-17(23(31)32)10-11-7-8-18-16(9-11)29-22(33-18)20-14(26)5-2-6-15(20)27/h1-9,17H,10H2,(H,28,30)(H,31,32)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.790	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144788 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc2nc(oc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)8-13-4-5-19-22(9-13)39-25(32-19)23-17(29)2-1-3-18(23)30/h1-5,9-12,20-21H,6-8H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144786 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H20Cl4N4O5S/c27-14-10-15(28)12-16(11-14)40(38,39)34-7-6-22(34)25(35)33-21(26(36)37)9-13-4-5-19-20(8-13)32-24(31-19)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,21-22H,6-7,9H2,(H,31,32)(H,33,35)(H,36,37)/t21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144792 ((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...) Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H15Cl4N3O3/c24-12-3-1-4-13(25)19(12)21-28-16-8-7-11(9-17(16)29-21)10-18(23(32)33)30-22(31)20-14(26)5-2-6-15(20)27/h1-9,18H,10H2,(H,28,29)(H,30,31)(H,32,33)/t18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of alpha4-beta7 integrin				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM21279 (1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N...) Show SMILES Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP-55940 from human wild type CB1R expressed in CHO cells				J Med Chem 51: 2108-14 (2008) Article DOI: 10.1021/jm7014974 BindingDB Entry DOI: 10.7270/Q27H1KDR
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144789 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H19Cl4N3O6S/c27-14-10-15(28)12-16(11-14)40(37,38)33-7-6-21(33)24(34)31-20(26(35)36)9-13-4-5-22-19(8-13)32-25(39-22)23-17(29)2-1-3-18(23)30/h1-5,8,10-12,20-21H,6-7,9H2,(H,31,34)(H,35,36)/t20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144791 ((S)-3-[2-(2,6-Dichloro-phenyl)-benzooxazol-5-yl]-2...) Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cncc1Cl Show InChI InChI=1S/C22H13Cl4N3O4/c23-11-2-1-3-12(24)19(11)21-29-15-6-10(4-5-17(15)33-21)7-16(22(31)32)28-20(30)18-13(25)8-27-9-14(18)26/h1-6,8-9,16H,7H2,(H,28,30)(H,31,32)/t16-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of alpha4-beta7 integrin				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50104229 (CHEMBL310780 | N-{(S)-2-(3-Chloro-phenyl)-4-[4-(3-...) Show SMILES CN(C[C@@H](CCN1CCC(CCCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C31H39ClN2O2S/c1-33(37(35,36)31-16-6-3-7-17-31)25-29(28-14-9-15-30(32)24-28)20-23-34-21-18-27(19-22-34)13-8-12-26-10-4-2-5-11-26/h2-7,9-11,14-17,24,27,29H,8,12-13,18-23,25H2,1H3/t29-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells				Bioorg Med Chem Lett 11: 2469-73 (2001) BindingDB Entry DOI: 10.7270/Q26T0KWF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50104224 (1'-[3-(3-chlorophenyl)-4-methyl(phenyl)sulfonamido...) Show SMILES CN(C[C@@H](CCN1CCC2(CC(=O)c3ccccc23)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C30H33ClN2O3S/c1-32(37(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells				Bioorg Med Chem Lett 11: 2469-73 (2001) BindingDB Entry DOI: 10.7270/Q26T0KWF
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144787 ((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...) Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H14Cl4N2O4/c24-12-3-1-4-13(25)19(12)21(30)28-17(23(31)32)10-11-7-8-18-16(9-11)29-22(33-18)20-14(26)5-2-6-15(20)27/h1-9,17H,10H2,(H,28,30)(H,31,32)/t17-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of alpha4-beta7 integrin				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158202 (CHEMBL434526 | Correloid derivative) Show SMILES COC(=O)C12O[C@@H]1C(=C)C[C@@]1(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C |c:19| Show InChI InChI=1S/C40H54O15/c1-19-17-39(47)27-14-15-35(8)26-13-12-16-49-18-38(26,20(2)50-21(3)41)31(52-23(5)43)28(51-22(4)42)29(35)36(27,9)32(53-24(6)44)33(54-25(7)45)37(39,10)40(30(19)55-40)34(46)48-11/h12-13,20,26-33,47H,1,14-18H2,2-11H3/t20-,26?,27?,28+,29?,30-,31+,32-,33+,35+,36+,37-,38-,39-,40?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against voltage-gated potassium channel subunit Kv1.3				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50096540 ((2S)-2-(3-chlorophenyl)-1-[(N-methyl-N-phenylsulfo...) Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C29H33ClN2O3S2/c1-31(37(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-36(33)28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-,36?/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells				Bioorg Med Chem Lett 11: 2469-73 (2001) BindingDB Entry DOI: 10.7270/Q26T0KWF
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158200 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES COc1ccccc1C(=C)CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:20,53| Show InChI InChI=1S/C41H54O11/c1-23(30-14-11-12-15-31(30)47-10)21-41(46)24(2)20-34(50-27(5)43)39(9)33(41)17-18-38(8)32-16-13-19-48-22-40(32,25(3)49-26(4)42)37(52-29(7)45)35(36(38)39)51-28(6)44/h11-16,20,25,32-37,46H,1,17-19,21-22H2,2-10H3/t25-,32?,33?,34-,35+,36?,37+,38+,39-,40-,41?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158213 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES CC[C@H](CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C)c1ccccc1CC |c:12,45| Show InChI InChI=1S/C43H60O10/c1-11-31-16-13-14-17-33(31)32(12-2)23-43(48)25(3)22-36(51-28(6)45)41(10)35(43)19-20-40(9)34-18-15-21-49-24-42(34,26(4)50-27(5)44)39(53-30(8)47)37(38(40)41)52-29(7)46/h13-18,22,26,32,34-39,48H,11-12,19-21,23-24H2,1-10H3/t26-,32-,34?,35?,36-,37+,38?,39+,40+,41-,42-,43?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158214 (Aceticacid(R)-1-[(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES C[C@H](CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C)c1ccccc1 |c:11,44| Show InChI InChI=1S/C40H54O10/c1-23(30-14-11-10-12-15-30)21-40(45)24(2)20-33(48-27(5)42)38(9)32(40)17-18-37(8)31-16-13-19-46-22-39(31,25(3)47-26(4)41)36(50-29(7)44)34(35(37)38)49-28(6)43/h10-16,20,23,25,31-36,45H,17-19,21-22H2,1-9H3/t23-,25-,31?,32?,33-,34+,35?,36+,37+,38-,39-,40?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158218 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES CCOc1ccccc1[C@H](C)CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:21,54| Show InChI InChI=1S/C42H58O11/c1-11-49-32-16-13-12-15-31(32)24(2)22-42(47)25(3)21-35(51-28(6)44)40(10)34(42)18-19-39(9)33-17-14-20-48-23-41(33,26(4)50-27(5)43)38(53-30(8)46)36(37(39)40)52-29(7)45/h12-17,21,24,26,33-38,47H,11,18-20,22-23H2,1-10H3/t24-,26-,33?,34?,35-,36+,37?,38+,39+,40-,41-,42?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50105372 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of alpha4-beta7 integrin				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158233 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES CSc1ccccc1C(=C)CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:20,53| Show InChI InChI=1S/C41H54O10S/c1-23(30-14-11-12-15-31(30)52-10)21-41(46)24(2)20-34(49-27(5)43)39(9)33(41)17-18-38(8)32-16-13-19-47-22-40(32,25(3)48-26(4)42)37(51-29(7)45)35(36(38)39)50-28(6)44/h11-16,20,25,32-37,46H,1,17-19,21-22H2,2-10H3/t25-,32?,33?,34-,35+,36?,37+,38+,39-,40-,41?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158224 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES COc1ccccc1CCC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:19,52| Show InChI InChI=1S/C40H54O11/c1-23-21-33(49-26(4)42)38(8)32(40(23,45)19-16-29-13-10-11-14-30(29)46-9)17-18-37(7)31-15-12-20-47-22-39(31,24(2)48-25(3)41)36(51-28(6)44)34(35(37)38)50-27(5)43/h10-15,21,24,31-36,45H,16-20,22H2,1-9H3/t24-,31?,32?,33-,34+,35?,36+,37+,38-,39-,40?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158233 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES CSc1ccccc1C(=C)CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:20,53| Show InChI InChI=1S/C41H54O10S/c1-23(30-14-11-12-15-31(30)52-10)21-41(46)24(2)20-34(49-27(5)43)39(9)33(41)17-18-38(8)32-16-13-19-47-22-40(32,25(3)48-26(4)42)37(51-29(7)45)35(36(38)39)50-28(6)44/h11-16,20,25,32-37,46H,1,17-19,21-22H2,2-10H3/t25-,32?,33?,34-,35+,36?,37+,38+,39-,40-,41?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14.7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50096559 (1'-[3-(3-chlorophenyl)-4-methyl(phenyl)sulfonamido...) Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc23)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C29H33ClN2O4S2/c1-31(38(35,36)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-37(33,34)28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells				Bioorg Med Chem Lett 11: 2469-73 (2001) BindingDB Entry DOI: 10.7270/Q26T0KWF
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158228 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES CCSc1ccccc1C(=C)CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:21,54| Show InChI InChI=1S/C42H56O10S/c1-11-53-32-16-13-12-15-31(32)24(2)22-42(47)25(3)21-35(50-28(6)44)40(10)34(42)18-19-39(9)33-17-14-20-48-23-41(33,26(4)49-27(5)43)38(52-30(8)46)36(37(39)40)51-29(7)45/h12-17,21,26,33-38,47H,2,11,18-20,22-23H2,1,3-10H3/t26-,33?,34?,35-,36+,37?,38+,39+,40-,41-,42?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158195 (Aceticacid(R)-1-[(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES C[C@@H](OC(C)=O)[C@]12COCC=CC1[C@]1(C)CCC3C(O)(CC(C)(C)c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@]3(C)C1[C@H](OC(C)=O)[C@@H]2OC(C)=O |c:10,33| Show InChI InChI=1S/C41H56O10/c1-24-21-33(49-27(4)43)39(10)32(41(24,46)22-37(7,8)30-15-12-11-13-16-30)18-19-38(9)31-17-14-20-47-23-40(31,25(2)48-26(3)42)36(51-29(6)45)34(35(38)39)50-28(5)44/h11-17,21,25,31-36,46H,18-20,22-23H2,1-10H3/t25-,31?,32?,33-,34+,35?,36+,38+,39-,40-,41?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158210 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES COc1ccccc1[C@H](C)C[C@@]1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:20,53| Show InChI InChI=1S/C41H56O11/c1-23(30-14-11-12-15-31(30)47-10)21-41(46)24(2)20-34(50-27(5)43)39(9)33(41)17-18-38(8)32-16-13-19-48-22-40(32,25(3)49-26(4)42)37(52-29(7)45)35(36(38)39)51-28(6)44/h11-16,20,23,25,32-37,46H,17-19,21-22H2,1-10H3/t23-,25-,32?,33?,34-,35+,36?,37+,38+,39-,40-,41+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158227 (Aceticacid1-[4,5,6-triacetoxy-1-hydroxy-2,4a,11b-t...) Show SMILES C[C@@H](OC(C)=O)[C@]12COCC=CC1[C@]1(C)CCC3[C@](O)(CC(=C)c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@]3(C)C1[C@H](OC(C)=O)[C@@H]2OC(C)=O |c:10,32| Show InChI InChI=1S/C40H52O10/c1-23(30-14-11-10-12-15-30)21-40(45)24(2)20-33(48-27(5)42)38(9)32(40)17-18-37(8)31-16-13-19-46-22-39(31,25(3)47-26(4)41)36(50-29(7)44)34(35(37)38)49-28(6)43/h10-16,20,25,31-36,45H,1,17-19,21-22H2,2-9H3/t25-,31?,32?,33-,34+,35?,36+,37+,38-,39-,40+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158209 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES COc1ccccc1[C@H](CC=C)CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:22,55| Show InChI InChI=1S/C43H58O11/c1-11-15-31(32-16-12-13-17-33(32)49-10)23-43(48)25(2)22-36(52-28(5)45)41(9)35(43)19-20-40(8)34-18-14-21-50-24-42(34,26(3)51-27(4)44)39(54-30(7)47)37(38(40)41)53-29(6)46/h11-14,16-18,22,26,31,34-39,48H,1,15,19-21,23-24H2,2-10H3/t26-,31-,34?,35?,36-,37+,38?,39+,40+,41-,42-,43?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144791 ((S)-3-[2-(2,6-Dichloro-phenyl)-benzooxazol-5-yl]-2...) Show SMILES OC(=O)[C@H](Cc1ccc2oc(nc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cncc1Cl Show InChI InChI=1S/C22H13Cl4N3O4/c23-11-2-1-3-12(24)19(11)21-29-15-6-10(4-5-17(15)33-21)7-16(22(31)32)28-20(30)18-13(25)8-27-9-14(18)26/h1-6,8-9,16H,7H2,(H,28,30)(H,31,32)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158226 (Aceticacid(R)-1-[(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES [#6]-[#6@@H](-[#8]-[#6](-[#6])=O)[C@]12[#6]-[#8]-[#6]-[#6]=[#6]-[#6]1[C@]1([#6])[#6]-[#6]-[#6]3C([#8])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6](-[#6])=[#6]-[#6@@H](-[#8]-[#6](-[#6])=O)[C@]3([#6])[#6]1-[#6@H](-[#8]-[#6](-[#6])=O)-[#6@@H]2-[#8]-[#6](-[#6])=O |c:10,28| Show InChI InChI=1S/C37H54O10/c1-21(2)13-11-16-37(42)22(3)19-30(45-25(6)39)35(10)29(37)15-17-34(9)28-14-12-18-43-20-36(28,23(4)44-24(5)38)33(47-27(8)41)31(32(34)35)46-26(7)40/h12-14,19,23,28-33,42H,11,15-18,20H2,1-10H3/t23-,28?,29?,30-,31+,32?,33+,34+,35-,36-,37?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50323608 (CHEMBL1209597 | rac-(S)-N-(3-(3-bromophenyl)-4-(4-...) Show SMILES CC(C)(NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |r| Show InChI InChI=1S/C27H27BrClF3N2O2/c1-25(2,22(18-6-5-7-20(28)15-18)14-17-8-11-21(29)12-9-17)34-24(35)26(3,4)36-23-13-10-19(16-33-23)27(30,31)32/h5-13,15-16,22H,14H2,1-4H3,(H,34,35)/t22-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 4757-61 (2010) Article DOI: 10.1016/j.bmcl.2010.06.127 BindingDB Entry DOI: 10.7270/Q2NK3F71
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50144792 ((S)-2-(2,6-Dichloro-benzoylamino)-3-[2-(2,6-dichlo...) Show SMILES OC(=O)[C@H](Cc1ccc2nc([nH]c2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H15Cl4N3O3/c24-12-3-1-4-13(25)19(12)21-28-16-8-7-11(9-17(16)29-21)10-18(23(32)33)30-22(31)20-14(26)5-2-6-15(20)27/h1-9,18H,10H2,(H,28,29)(H,30,31)(H,32,33)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144790 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Mn2+ activated state of alpha4-beta7 integrin				Bioorg Med Chem Lett 14: 2331-4 (2004) Article DOI: 10.1016/j.bmcl.2004.01.098 BindingDB Entry DOI: 10.7270/Q2FN15PM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158197 (Aceticacid(R)-1-{(4R,4aR,5S,6R,6aR,11bS)-4,5,6-tri...) Show SMILES COc1cccc(CCC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C4[C@@]3(C)[C@H](OC(C)=O)C=C2C)c1 |c:17,50| Show InChI InChI=1S/C40H54O11/c1-23-20-33(49-26(4)42)38(8)32(40(23,45)18-15-29-12-10-13-30(21-29)46-9)16-17-37(7)31-14-11-19-47-22-39(31,24(2)48-25(3)41)36(51-28(6)44)34(35(37)38)50-27(5)43/h10-14,20-21,24,31-36,45H,15-19,22H2,1-9H3/t24-,31?,32?,33-,34+,35?,36+,37+,38-,39-,40?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50323610 (CHEMBL1209668 | N-(3-(3-bromophenyl)-4-(4-chloroph...) Show SMILES CC(NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1 Show InChI InChI=1S/C27H27BrClF3N2O2/c1-17(34-24(35)25(2,3)36-23-13-10-20(16-33-23)27(30,31)32)26(4,19-6-5-7-21(28)14-19)15-18-8-11-22(29)12-9-18/h5-14,16-17H,15H2,1-4H3,(H,34,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 4757-61 (2010) Article DOI: 10.1016/j.bmcl.2010.06.127 BindingDB Entry DOI: 10.7270/Q2NK3F71
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50104218 (CHEMBL83957 | N-{(S)-2-(3-Chloro-phenyl)-4-[4-(4-f...) Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccc(F)cc1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C28H32ClFN2O2S/c1-31(35(33,34)28-8-3-2-4-9-28)21-25(24-6-5-7-26(29)20-24)16-19-32-17-14-23(15-18-32)22-10-12-27(30)13-11-22/h2-13,20,23,25H,14-19,21H2,1H3/t25-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells				Bioorg Med Chem Lett 11: 2469-73 (2001) BindingDB Entry DOI: 10.7270/Q26T0KWF
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50323610 (CHEMBL1209668 | N-(3-(3-bromophenyl)-4-(4-chloroph...) Show SMILES CC(NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1 Show InChI InChI=1S/C27H27BrClF3N2O2/c1-17(34-24(35)25(2,3)36-23-13-10-20(16-33-23)27(30,31)32)26(4,19-6-5-7-21(28)14-19)15-18-8-11-22(29)12-9-18/h5-14,16-17H,15H2,1-4H3,(H,34,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]CP55490 from human recombinant cannabinoid CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 4757-61 (2010) Article DOI: 10.1016/j.bmcl.2010.06.127 BindingDB Entry DOI: 10.7270/Q2NK3F71
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 3 (Homo sapiens (Human))	BDBM50158217 (Aceticacid1-{(R)-4,5,6-triacetoxy-1-[2-(2-ethyl-ph...) Show SMILES CCc1ccccc1C(=C)CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3[C@@]2(C)[C@H](OC(C)=O)C=C1C |c:20,53| Show InChI InChI=1S/C42H56O10/c1-11-31-15-12-13-16-32(31)24(2)22-42(47)25(3)21-35(50-28(6)44)40(10)34(42)18-19-39(9)33-17-14-20-48-23-41(33,26(4)49-27(5)43)38(52-30(8)46)36(37(39)40)51-29(7)45/h12-17,21,26,33-38,47H,2,11,18-20,22-23H2,1,3-10H3/t26-,33?,34?,35-,36+,37?,38+,39+,40-,41-,42?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells				Bioorg Med Chem Lett 15: 447-51 (2004) Article DOI: 10.1016/j.bmcl.2004.10.058 BindingDB Entry DOI: 10.7270/Q2BP0281
					More data for this Ligand-Target Pair

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