Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'kennelly' and Initial = 'ej'   

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
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50292380 (10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...) Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r| Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Rattus norvegicus)	BDBM50292380 (10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...) Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r| Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50412080 (CHEMBL342394) Show SMILES CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)N(C)C |r,c:20| Show InChI InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50292380 (10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...) Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r| Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50412082 (CHEMBL455316) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C |r,c:25| Show InChI InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36)/t20-,23-,24+,25-,26-,27-,29+,31+,32+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50412077 ((+)-PACHYSAMINE B) Show SMILES [#6]-[#6@@H](-[#6@H]1-[#6]-[#6]-[#6@H]2-[#6@@H]-3-[#6]-[#6]-[#6@H]4-[#6]-[#6@@H](-[#6]-[#6][C@]4([#6])[#6@H]-3-[#6]-[#6][C@]12[#6])-[#7](-[#6])-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#7](-[#6])-[#6] |r| Show InChI InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,28-,29+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Rattus norvegicus)	BDBM50292380 (10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...) Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r| Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50412076 (CHEMBL457817) Show SMILES CC(C)[C@@H]1CN(C1=O)C1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@H]2C1=O)[C@H](C)N(C)C |r,t:9| Show InChI InChI=1S/C29H46N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h13,17-24H,8-12,14-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,28+,29+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50412083 (CHEMBL458033) Show SMILES CC(C)[C@@H]1CN(C1=O)C1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](O)[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O |r,t:9| Show InChI InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Rattus norvegicus)	BDBM50172756 (Benzyl-methyl-prop-2-ynyl-amine | CHEMBL673 | Euto...) Show SMILES CN(CC#C)Cc1ccccc1 Show InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	Article	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50085551 (1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...) Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50412081 (CHEMBL505436) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@H]([C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N1C(=O)c2ccccc2C1=O)N(C)C |r| Show InChI InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26-,27+,28-,29+,32+,33+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50412079 (CHEMBL456512) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C(=O)c1ccccc51)N(C)C |r| Show InChI InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50135147 ((+)-axillaridine A | 14-(1-dimethylaminoethyl)-2,1...) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C |r,c:22| Show InChI InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
7-dehydrocholesterol reductase (Homo sapiens (Human))	BDBM50412078 (EPIPACHYSAMINE D) Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)c1ccccc1)N(C)C |r| Show InChI InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting				J Nat Prod 61: 1257-62 (1998) Article DOI: 10.1021/np980162x BindingDB Entry DOI: 10.7270/Q2B27WJ0
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50292381 (CHEMBL518845 | aloenin) Show SMILES COc1cc(oc(=O)c1)-c1c(C)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16+,17-,18+,19+/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1 (Rattus norvegicus)	BDBM50172756 (Benzyl-methyl-prop-2-ynyl-amine | CHEMBL673 | Euto...) Show SMILES CN(CC#C)Cc1ccccc1 Show InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	Article	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase				J Nat Prod 60: 1180-1182 (1997) Article DOI: 10.1021/np9703104 BindingDB Entry DOI: 10.7270/Q2DR2VHR
					More data for this Ligand-Target Pair