Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50048101   

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
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50204536 (CHEMBL3984105) Show SMILES COc1ccc(OC)c(c1)-c1ccc(cc1)N(C)C(=O)c1ccncc1F Show InChI InChI=1S/C21H19FN2O3/c1-24(21(25)17-10-11-23-13-19(17)22)15-6-4-14(5-7-15)18-12-16(26-2)8-9-20(18)27-3/h4-13H,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50204544 (CHEMBL262766) Show SMILES Cc1nnsc1C(=O)Nc1ccc(cc1)-n1nc(cc1C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM31773 (ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...) Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM31772 (1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...) Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Show InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50204541 (CHEMBL3942942) Show SMILES CN(C)c1cccc(c1)C(=O)Nc1ccc(nc1)-n1cnc2ccccc12 Show InChI InChI=1S/C21H19N5O/c1-25(2)17-7-5-6-15(12-17)21(27)24-16-10-11-20(22-13-16)26-14-23-18-8-3-4-9-19(18)26/h3-14H,1-2H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50204537 (CHEMBL100350) Show SMILES FC(F)(F)c1cc(n(n1)-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(F)(F)F Show InChI InChI=1S/C18H10ClF6N3O/c19-11-3-1-10(2-4-11)16(29)26-12-5-7-13(8-6-12)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50204538 (CHEMBL3913392) Show SMILES COc1ccc(CCCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1 Show InChI InChI=1S/C23H28N2O3/c1-26-21-10-6-19(7-11-21)5-3-4-16-28-23(17-25-15-14-24-18-25)20-8-12-22(27-2)13-9-20/h6-15,18,23H,3-5,16-17H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50204540 (CHEMBL3907105) Show SMILES CCC(C)c1ccc(OCCOc2c(Cl)cc(Cl)cc2\C=N\n2cnnc2)cc1 Show InChI InChI=1S/C21H22Cl2N4O2/c1-3-15(2)16-4-6-19(7-5-16)28-8-9-29-21-17(10-18(22)11-20(21)23)12-26-27-13-24-25-14-27/h4-7,10-15H,3,8-9H2,1-2H3/b26-12+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50204543 (CHEMBL1545070) Show SMILES COc1ccc(OCC(=O)N2CCN(CC2)C2CCC(CC2)c2ccccc2)cc1 |(-12.98,-11.57,;-12.98,-10.03,;-11.64,-9.26,;-10.31,-10.03,;-8.98,-9.26,;-8.98,-7.72,;-7.64,-6.95,;-7.64,-5.41,;-6.31,-4.64,;-4.97,-5.41,;-6.31,-3.1,;-4.97,-2.33,;-4.97,-.79,;-6.31,-.02,;-7.64,-.79,;-7.64,-2.33,;-6.31,1.52,;-7.64,2.29,;-7.64,3.83,;-6.31,4.6,;-4.97,3.83,;-4.97,2.29,;-6.31,6.14,;-7.64,6.91,;-7.64,8.45,;-6.31,9.22,;-4.97,8.45,;-4.97,6.91,;-10.31,-6.95,;-11.64,-7.72,)| Show InChI InChI=1S/C25H32N2O3/c1-29-23-11-13-24(14-12-23)30-19-25(28)27-17-15-26(16-18-27)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-6,11-14,21-22H,7-10,15-19H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50204535 (CHEMBL3972536) Show SMILES Clc1cc(Cl)c(OCCOc2cccnc2)c(C=O)c1 Show InChI InChI=1S/C14H11Cl2NO3/c15-11-6-10(9-18)14(13(16)7-11)20-5-4-19-12-2-1-3-17-8-12/h1-3,6-9H,4-5H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair
Calcium release-activated calcium channel protein 1 (Homo sapiens (Human))	BDBM50117922 ((1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)...) Show SMILES COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C |r| Show InChI InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells assessed as reduction in BAPTA-induced Ca2+ depletion-stimulated SOC...				Bioorg Med Chem 25: 440-449 (2017) Article DOI: 10.1016/j.bmc.2016.11.007 BindingDB Entry DOI: 10.7270/Q2HT2R9F
					More data for this Ligand-Target Pair