Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'V-type proton ATPase 116 kDa subunit a 1' AND taxid = 9031   

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
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064180 ((2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-p...) Show SMILES CO\C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(CC1)c1ncccn1 Show InChI InChI=1S/C25H28Cl2N6O2/c1-35-23(6-2-5-19-15-18-16-20(26)21(27)17-22(18)31-19)24(34)28-9-4-10-32-11-13-33(14-12-32)25-29-7-3-8-30-25/h2-3,5-8,15-17,31H,4,9-14H2,1H3,(H,28,34)/b5-2+,23-6-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064182 ((2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-p...) Show SMILES CO\C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)NC(C)(C)C1 Show InChI InChI=1S/C23H29Cl2N3O2/c1-22(2)12-16(13-23(3,4)28-22)27-21(29)20(30-5)8-6-7-15-9-14-10-17(24)18(25)11-19(14)26-15/h6-11,16,26,28H,12-13H2,1-5H3,(H,27,29)/b7-6+,20-8-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064184 ((2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-p...) Show SMILES CO\C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@@H]2CC[C@H](C1)N2C |THB:28:27:20.21.26:23.24| Show InChI InChI=1S/C22H25Cl2N3O2/c1-27-16-6-7-17(27)11-15(10-16)26-22(28)21(29-2)5-3-4-14-8-13-9-18(23)19(24)12-20(13)25-14/h3-5,8-9,12,15-17,25H,6-7,10-11H2,1-2H3,(H,26,28)/b4-3+,21-5-/t15?,16-,17+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064181 ((2E,4E)-5-(1H-Indol-2-yl)-2-methoxy-penta-2,4-dien...) Show SMILES COC(=O)C(\OC)=C/C=C/c1cc2ccccc2[nH]1 Show InChI InChI=1S/C15H15NO3/c1-18-14(15(17)19-2)9-5-7-12-10-11-6-3-4-8-13(11)16-12/h3-10,16H,1-2H3/b7-5+,14-9+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064181 ((2E,4E)-5-(1H-Indol-2-yl)-2-methoxy-penta-2,4-dien...) Show SMILES COC(=O)C(\OC)=C/C=C/c1cc2ccccc2[nH]1 Show InChI InChI=1S/C15H15NO3/c1-18-14(15(17)19-2)9-5-7-12-10-11-6-3-4-8-13(11)16-12/h3-10,16H,1-2H3/b7-5+,14-9+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064182 ((2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-p...) Show SMILES CO\C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)NC(C)(C)C1 Show InChI InChI=1S/C23H29Cl2N3O2/c1-22(2)12-16(13-23(3,4)28-22)27-21(29)20(30-5)8-6-7-15-9-14-10-17(24)18(25)11-19(14)26-15/h6-11,16,26,28H,12-13H2,1-5H3,(H,27,29)/b7-6+,20-8-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064180 ((2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-p...) Show SMILES CO\C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(CC1)c1ncccn1 Show InChI InChI=1S/C25H28Cl2N6O2/c1-35-23(6-2-5-19-15-18-16-20(26)21(27)17-22(18)31-19)24(34)28-9-4-10-32-11-13-33(14-12-32)25-29-7-3-8-30-25/h2-3,5-8,15-17,31H,4,9-14H2,1H3,(H,28,34)/b5-2+,23-6-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064184 ((2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-p...) Show SMILES CO\C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@@H]2CC[C@H](C1)N2C |THB:28:27:20.21.26:23.24| Show InChI InChI=1S/C22H25Cl2N3O2/c1-27-16-6-7-17(27)11-15(10-16)26-22(28)21(29-2)5-3-4-14-8-13-9-18(23)19(24)12-20(13)25-14/h3-5,8-9,12,15-17,25H,6-7,10-11H2,1-2H3,(H,26,28)/b4-3+,21-5-/t15?,16-,17+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064185 ((2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-p...) Show SMILES CCN(CC)CCCNC(=O)C(\OC)=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1 Show InChI InChI=1S/C21H27Cl2N3O2/c1-4-26(5-2)11-7-10-24-21(27)20(28-3)9-6-8-16-12-15-13-17(22)18(23)14-19(15)25-16/h6,8-9,12-14,25H,4-5,7,10-11H2,1-3H3,(H,24,27)/b8-6+,20-9-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064185 ((2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-p...) Show SMILES CCN(CC)CCCNC(=O)C(\OC)=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1 Show InChI InChI=1S/C21H27Cl2N3O2/c1-4-26(5-2)11-7-10-24-21(27)20(28-3)9-6-8-16-12-15-13-17(22)18(23)14-19(15)25-16/h6,8-9,12-14,25H,4-5,7,10-11H2,1-3H3,(H,24,27)/b8-6+,20-9-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair
V-type proton ATPase 116 kDa subunit a 1 (Gallus gallus)	BDBM50064181 ((2E,4E)-5-(1H-Indol-2-yl)-2-methoxy-penta-2,4-dien...) Show SMILES COC(=O)C(\OC)=C/C=C/c1cc2ccccc2[nH]1 Show InChI InChI=1S/C15H15NO3/c1-18-14(15(17)19-2)9-5-7-12-10-11-6-3-4-8-13(11)16-12/h3-10,16H,1-2H3/b7-5+,14-9+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham S.p.A. Curated by ChEMBL					Assay Description Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc)				J Med Chem 41: 1568-73 (1998) Article DOI: 10.1021/jm9800144 BindingDB Entry DOI: 10.7270/Q2CJ8CM6
					More data for this Ligand-Target Pair