Compile Data Set for Download or QSAR

Found 13 hits with Last Name = 'swarbrick' and Initial = 'jm'   

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
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Homo sapiens (Human))	BDBM50027369 (CHEMBL3342444) Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OCCCCn3c(N)nc4c3ncn(c4=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r| Show InChI InChI=1S/C14H21N5O11P2/c15-14-17-8-11-16-6-19(12(8)22)13-10(21)9(20)7(29-13)5-28-32(25,26)30-31(23,24)27-4-2-1-3-18(11)14/h6-7,9-10,13,20-21H,1-5H2,(H2,15,17)(H,23,24)(H,25,26)/t7-,9-,10-,13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay				J Med Chem 57: 8517-29 (2014) Article DOI: 10.1021/jm501037u BindingDB Entry DOI: 10.7270/Q26M38DH
					More data for this Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Homo sapiens (Human))	BDBM50027370 (CHEMBL3342440) Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OCCCCn3c(N=[N+]=[N-])nc4c3ncn(c4=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r| Show InChI InChI=1S/C14H19N7O11P2/c15-19-18-14-17-8-11-16-6-21(12(8)24)13-10(23)9(22)7(31-13)5-30-34(27,28)32-33(25,26)29-4-2-1-3-20(11)14/h6-7,9-10,13,22-23H,1-5H2,(H,25,26)(H,27,28)/t7-,9-,10-,13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay				J Med Chem 57: 8517-29 (2014) Article DOI: 10.1021/jm501037u BindingDB Entry DOI: 10.7270/Q26M38DH
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 2 (Homo sapiens (Human))	BDBM50446561 (CHEMBL3110215) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(nc12)-c1ccccc1 |r| Show InChI InChI=1S/C21H27N5O14P2/c22-17-12-19(24-8-23-17)26(18(25-12)9-4-2-1-3-5-9)20-15(29)13(27)10(38-20)6-36-41(32,33)40-42(34,35)37-7-11-14(28)16(30)21(31)39-11/h1-5,8,10-11,13-16,20-21,27-31H,6-7H2,(H,32,33)(H,34,35)(H2,22,23,24)/t10-,11-,13-,14-,15-,16-,20-,21?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by wh...				J Med Chem 56: 10079-102 (2013) Article DOI: 10.1021/jm401497a BindingDB Entry DOI: 10.7270/Q2CZ38P3
					More data for this Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Homo sapiens (Human))	BDBM50027374 (CHEMBL3342443) Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OCCCCn3c(Br)nc4c3ncn(c4=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r| Show InChI InChI=1S/C14H19BrN4O11P2/c15-14-17-8-11-16-6-19(12(8)22)13-10(21)9(20)7(29-13)5-28-32(25,26)30-31(23,24)27-4-2-1-3-18(11)14/h6-7,9-10,13,20-21H,1-5H2,(H,23,24)(H,25,26)/t7-,9-,10-,13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay				J Med Chem 57: 8517-29 (2014) Article DOI: 10.1021/jm501037u BindingDB Entry DOI: 10.7270/Q26M38DH
					More data for this Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Homo sapiens (Human))	BDBM50027373 (CHEMBL3342442) Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OCCCCn3cnc4c3ncn(c4=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r| Show InChI InChI=1S/C14H20N4O11P2/c19-10-8-5-27-31(24,25)29-30(22,23)26-4-2-1-3-17-6-15-9-12(17)16-7-18(13(9)21)14(28-8)11(10)20/h6-8,10-11,14,19-20H,1-5H2,(H,22,23)(H,24,25)/t8-,10-,11-,14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay				J Med Chem 57: 8517-29 (2014) Article DOI: 10.1021/jm501037u BindingDB Entry DOI: 10.7270/Q26M38DH
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 2 (Homo sapiens (Human))	BDBM50446559 (CHEMBL3110213) Show SMILES CC(=O)c1cccc(c1)-c1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C23H29N5O15P2/c1-9(29)10-3-2-4-11(5-10)20-27-14-19(24)25-8-26-21(14)28(20)22-17(32)15(30)12(41-22)6-39-44(35,36)43-45(37,38)40-7-13-16(31)18(33)23(34)42-13/h2-5,8,12-13,15-18,22-23,30-34H,6-7H2,1H3,(H,35,36)(H,37,38)(H2,24,25,26)/t12-,13-,15-,16-,17-,18-,22-,23?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by wh...				J Med Chem 56: 10079-102 (2013) Article DOI: 10.1021/jm401497a BindingDB Entry DOI: 10.7270/Q2CZ38P3
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 2 (Homo sapiens (Human))	BDBM50446560 (CHEMBL3110214) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(nc12)-c1ccsc1 |r| Show InChI InChI=1S/C19H25N5O14P2S/c20-15-10-17(22-6-21-15)24(16(23-10)7-1-2-41-5-7)18-13(27)11(25)8(36-18)3-34-39(30,31)38-40(32,33)35-4-9-12(26)14(28)19(29)37-9/h1-2,5-6,8-9,11-14,18-19,25-29H,3-4H2,(H,30,31)(H,32,33)(H2,20,21,22)/t8-,9-,11-,12-,13-,14-,18-,19?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by wh...				J Med Chem 56: 10079-102 (2013) Article DOI: 10.1021/jm401497a BindingDB Entry DOI: 10.7270/Q2CZ38P3
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 2 (Homo sapiens (Human))	BDBM50446558 (CHEMBL3110195) Show SMILES Nc1ncnc2n(CCCCOP(O)(=O)OP(O)(=O)OC[C@H]3OC(O)[C@H](O)[C@@H]3O)cnc12 |r| Show InChI InChI=1S/C14H23N5O11P2/c15-12-9-13(17-6-16-12)19(7-18-9)3-1-2-4-27-31(23,24)30-32(25,26)28-5-8-10(20)11(21)14(22)29-8/h6-8,10-11,14,20-22H,1-5H2,(H,23,24)(H,25,26)(H2,15,16,17)/t8-,10-,11-,14?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia 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
University of Bath Curated by ChEMBL					Assay Description Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by wh...				J Med Chem 56: 10079-102 (2013) Article DOI: 10.1021/jm401497a BindingDB Entry DOI: 10.7270/Q2CZ38P3
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 2 (Homo sapiens (Human))	BDBM50446557 (CHEMBL3110204) Show SMILES NC(Cc1ccc(cc1)-c1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O |r| Show InChI InChI=1S/C19H23N6O9P/c20-10(19(28)29)5-8-1-3-9(4-2-8)16-24-12-15(21)22-7-23-17(12)25(16)18-14(27)13(26)11(34-18)6-33-35(30,31)32/h1-4,7,10-11,13-14,18,26-27H,5-6,20H2,(H,28,29)(H2,21,22,23)(H2,30,31,32)/t10?,11-,13-,14-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by wh...				J Med Chem 56: 10079-102 (2013) Article DOI: 10.1021/jm401497a BindingDB Entry DOI: 10.7270/Q2CZ38P3
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 2 (Homo sapiens (Human))	BDBM50324670 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
University of Bath Curated by ChEMBL					Assay Description Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by wh...				J Med Chem 56: 10079-102 (2013) Article DOI: 10.1021/jm401497a BindingDB Entry DOI: 10.7270/Q2CZ38P3
					More data for this Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Homo sapiens (Human))	BDBM50027372 (CHEMBL3342441) Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OC[C@@]3([H])O[C@]([H])([C@H](O)[C@@H]3O)n3cnc4n(c(Br)nc4c3=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r| Show InChI InChI=1S/C15H19BrN4O14P2/c16-15-18-6-11-17-3-19(12(6)25)13-9(23)7(21)4(32-13)1-30-35(26,27)34-36(28,29)31-2-5-8(22)10(24)14(33-5)20(11)15/h3-5,7-10,13-14,21-24H,1-2H2,(H,26,27)(H,28,29)/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.58E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay				J Med Chem 57: 8517-29 (2014) Article DOI: 10.1021/jm501037u BindingDB Entry DOI: 10.7270/Q26M38DH
					More data for this Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Homo sapiens (Human))	BDBM50027371 (CHEMBL1161863 | Cyclic Inosine 5''-Diphosphoribose) Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OC[C@@]3([H])O[C@]([H])([C@H](O)[C@@H]3O)n3cnc4n(cnc4c3=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r| Show InChI InChI=1S/C15H20N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-17-12-7(13(19)24)16-3-18(12)14(31-5)10(8)22/h3-6,8-11,14-15,20-23H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.76E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay				J Med Chem 57: 8517-29 (2014) Article DOI: 10.1021/jm501037u BindingDB Entry DOI: 10.7270/Q26M38DH
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 2 (Homo sapiens (Human))	BDBM50446562 (CHEMBL3110216) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Br)nc12 |r| Show InChI InChI=1S/C15H22BrN5O14P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(24)7(22)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(23)10(25)14(26)34-5/h3-5,7-10,13-14,22-26H,1-2H2,(H,27,28)(H,29,30)(H2,17,18,19)/t4-,5-,7-,8-,9-,10-,13-,14?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at +15 mV by wh...				J Med Chem 56: 10079-102 (2013) Article DOI: 10.1021/jm401497a BindingDB Entry DOI: 10.7270/Q2CZ38P3
					More data for this Ligand-Target Pair