Compile Data Set for Download or QSAR

Found 165 hits with Last Name = 'mccormick' and Initial = 'j'   

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
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140341 (6-(3-(4-(4-fluorobenzyl)piperidin-1-yl)prop-1-ynyl...) Show SMILES Fc1ccc(CC2CCN(CC#Cc3cnc4[nH]c(=O)[nH]c4c3)CC2)cc1 Show InChI InChI=1S/C21H21FN4O/c22-18-5-3-15(4-6-18)12-16-7-10-26(11-8-16)9-1-2-17-13-19-20(23-14-17)25-21(27)24-19/h3-6,13-14,16H,7-12H2,(H2,23,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50091636 (5-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES Fc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 Show InChI InChI=1S/C22H22FN3O/c23-19-6-3-17(4-7-19)14-18-9-12-26(13-10-18)11-1-2-16-5-8-20-21(15-16)25-22(27)24-20/h3-8,15,18H,9-14H2,(H2,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052343 (3-Biphenyl-4-ylethynyl-1-aza-bicyclo[2.2.2]octan-3...) Show SMILES OC1(CN2CCC1CC2)C#Cc1ccc(cc1)-c1ccccc1 |THB:9:1:7.8:5.4,0:1:7.8:5.4,(8.8,-5.03,;8.54,-7.02,;8.83,-8.52,;7.36,-7.82,;5.68,-8.55,;5.47,-7.05,;7.08,-6.36,;7.08,-4.51,;7.64,-5.76,;10.08,-7.02,;10.91,-8.3,;11.75,-9.56,;13.23,-9.22,;14.27,-10.37,;13.78,-11.83,;12.28,-12.18,;11.24,-11.02,;14.83,-12.95,;16.33,-12.63,;17.37,-13.77,;16.92,-15.25,;15.39,-15.56,;14.38,-14.43,)| Show InChI InChI=1S/C21H21NO/c23-21(16-22-14-11-20(21)12-15-22)13-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20,23H,11-12,14-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052350 (3-((E)-2-Biphenyl-4-yl-vinyl)-1-aza-bicyclo[2.2.2]...) Show SMILES C1CN2CCC1C(C2)\C=C\c1ccc(cc1)-c1ccccc1 |THB:8:6:4.3:0.1,(9.53,-12.11,;9.74,-13.61,;11.4,-12.88,;11.68,-10.82,;11.12,-9.57,;11.12,-11.41,;12.6,-12.04,;12.88,-13.58,;13.78,-11.1,;15.21,-11.68,;16.43,-10.72,;16.11,-9.22,;17.24,-8.17,;18.7,-8.65,;19.05,-10.15,;17.9,-11.17,;19.85,-7.61,;19.53,-6.11,;20.65,-5.07,;22.14,-5.54,;22.47,-7.04,;21.32,-8.09,)| Show InChI InChI=1S/C21H23N/c1-2-4-18(5-3-1)19-9-6-17(7-10-19)8-11-21-16-22-14-12-20(21)13-15-22/h1-11,20-21H,12-16H2/b11-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140339 (5-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES Cc1cc2[nH]c(=O)[nH]c2cc1C#CCN1CCC(Cc2ccc(F)cc2)CC1 Show InChI InChI=1S/C23H24FN3O/c1-16-13-21-22(26-23(28)25-21)15-19(16)3-2-10-27-11-8-18(9-12-27)14-17-4-6-20(24)7-5-17/h4-7,13,15,18H,8-12,14H2,1H3,(H2,25,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068794 (6-(5-Bromo-thiophen-2-ylmethoxy)-6,9-dihydro-1H-pu...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccc(Br)s1 |t:1| Show InChI InChI=1S/C10H10BrN5OS/c11-6-2-1-5(18-6)3-17-9-7-8(14-4-13-7)15-10(12)16-9/h1-2,4,9H,3H2,(H,13,14)(H3,12,15,16)	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	5	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052342 (3-(2-Biphenyl-4-yl-ethyl)-1-aza-bicyclo[2.2.2]octa...) Show SMILES C(Cc1ccc(cc1)-c1ccccc1)C1CN2CCC1CC2 |TLB:0:14:20.21:18.17,(13.67,-10.95,;15.1,-11.51,;16.32,-10.57,;16.07,-9.06,;17.28,-8.09,;18.72,-8.65,;18.93,-10.18,;17.74,-11.15,;19.93,-7.7,;19.68,-6.18,;20.88,-5.23,;22.31,-5.78,;22.55,-7.32,;21.33,-8.27,;12.48,-11.91,;12.76,-13.42,;11.29,-12.73,;11.57,-10.67,;11.01,-9.42,;11.01,-11.26,;9.42,-11.96,;9.63,-13.46,)| Show InChI InChI=1S/C21H25N/c1-2-4-18(5-3-1)19-9-6-17(7-10-19)8-11-21-16-22-14-12-20(21)13-15-22/h1-7,9-10,20-21H,8,11-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052353 (3-(4-Benzothiazol-2-yl-phenyl)-1-aza-bicyclo[2.2.2...) Show SMILES OC1(CN2CCC1CC2)c1ccc(cc1)-c1nc2ccccc2s1 |THB:0:1:5.4:7.8,9:1:5.4:7.8,(12.16,-7.72,;11.82,-9.91,;12.13,-11.4,;10.64,-10.73,;9,-11.44,;8.79,-9.95,;10.36,-9.25,;10.36,-7.42,;10.92,-8.69,;13.36,-9.94,;14.12,-8.6,;15.65,-8.6,;16.42,-9.94,;15.66,-11.25,;14.12,-11.25,;17.94,-9.91,;18.81,-8.49,;20.29,-9.14,;21.61,-8.35,;22.96,-9.12,;22.96,-10.67,;21.64,-11.44,;20.3,-10.67,;18.84,-11.18,)| Show InChI InChI=1S/C20H20N2OS/c23-20(13-22-11-9-16(20)10-12-22)15-7-5-14(6-8-15)19-21-17-3-1-2-4-18(17)24-19/h1-8,16,23H,9-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052355 (3-(2-Biphenyl-4-yl-ethyl)-1-aza-bicyclo[2.2.2]octa...) Show SMILES OC1(CCc2ccc(cc2)-c2ccccc2)CN2CCC1CC2 |THB:2:1:21.22:19.18,0:1:21.22:19.18,(12.01,-8.04,;11.74,-9.93,;13.28,-9.93,;14.12,-11.22,;15.68,-11.12,;16.49,-12.41,;18.05,-12.34,;18.73,-10.94,;17.89,-9.65,;16.35,-9.75,;20.26,-10.86,;21.13,-12.15,;22.66,-12.06,;23.36,-10.66,;22.5,-9.37,;20.96,-9.47,;12.05,-11.43,;10.56,-10.75,;8.88,-11.47,;8.67,-9.96,;10.28,-9.27,;10.28,-7.41,;10.84,-8.69,)| Show InChI InChI=1S/C21H25NO/c23-21(16-22-14-11-20(21)12-15-22)13-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20,23H,10-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052377 (3-(Biphenyl-4-ylsulfanylmethyl)-1-aza-bicyclo[2.2....) Show SMILES OC1(CSc2ccc(cc2)-c2ccccc2)CN2CCC1CC2 |THB:2:1:21.22:19.18,0:1:21.22:19.18,(12.09,-8,;11.74,-10.14,;13.28,-10.14,;14.12,-11.43,;15.68,-11.32,;16.49,-12.62,;18.05,-12.55,;18.73,-11.15,;17.89,-9.86,;16.35,-9.96,;20.26,-11.07,;21.12,-12.36,;22.66,-12.27,;23.36,-10.87,;22.5,-9.58,;20.96,-9.68,;12.05,-11.64,;10.56,-10.96,;8.88,-11.67,;8.67,-10.17,;10.28,-9.47,;10.28,-7.62,;10.84,-8.9,)| Show InChI InChI=1S/C20H23NOS/c22-20(14-21-12-10-18(20)11-13-21)15-23-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,22H,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140333 (5-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES COc1cc2[nH]c(=O)[nH]c2cc1C#CCN1CCC(Cc2ccc(F)cc2)CC1 Show InChI InChI=1S/C23H24FN3O2/c1-29-22-15-21-20(25-23(28)26-21)14-18(22)3-2-10-27-11-8-17(9-12-27)13-16-4-6-19(24)7-5-16/h4-7,14-15,17H,8-13H2,1H3,(H2,25,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068794 (6-(5-Bromo-thiophen-2-ylmethoxy)-6,9-dihydro-1H-pu...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccc(Br)s1 |t:1| Show InChI InChI=1S/C10H10BrN5OS/c11-6-2-1-5(18-6)3-17-9-7-8(14-4-13-7)15-10(12)16-9/h1-2,4,9H,3H2,(H,13,14)(H3,12,15,16)	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
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052376 (3-Biphenyl-4-yl-1-aza-bicyclo[2.2.2]octane | CHEMB...) Show SMILES C1CN2CCC1C(C2)c1ccc(cc1)-c1ccccc1 |TLB:8:6:4.3:0.1,(10.23,-6.77,;10.66,-7.87,;10.41,-9.76,;8.89,-10.44,;8.69,-9.06,;10.15,-8.42,;11.5,-9.02,;11.79,-10.41,;13.04,-9.02,;13.81,-10.36,;15.35,-10.36,;16.12,-9.03,;15.35,-7.68,;13.81,-7.68,;17.66,-9.03,;18.43,-7.68,;19.97,-7.68,;20.74,-9.02,;19.97,-10.34,;18.43,-10.34,)| Show InChI InChI=1S/C19H21N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,18-19H,10-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052358 (3-(Biphenyl-4-yloxymethyl)-1-aza-bicyclo[2.2.2]oct...) Show SMILES OC1(COc2ccc(cc2)-c2ccccc2)CN2CCC1CC2 |THB:2:1:21.22:19.18,0:1:21.22:19.18,(12.09,-8,;11.74,-9.89,;13.28,-9.89,;14.12,-11.17,;15.68,-11.08,;16.49,-12.37,;18.05,-12.29,;18.73,-10.91,;17.89,-9.61,;16.35,-9.71,;20.26,-10.8,;21.13,-12.09,;22.66,-12.01,;23.36,-10.63,;22.5,-9.34,;20.96,-9.44,;12.05,-11.4,;10.56,-10.7,;8.88,-11.43,;8.67,-9.93,;10.28,-9.23,;10.28,-7.38,;10.84,-8.64,)| Show InChI InChI=1S/C20H23NO2/c22-20(14-21-12-10-18(20)11-13-21)15-23-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,22H,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50091635 (5-{3-[4-(3-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES Fc1cccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1 Show InChI InChI=1S/C22H22FN3O/c23-19-5-1-3-18(14-19)13-17-8-11-26(12-9-17)10-2-4-16-6-7-20-21(15-16)25-22(27)24-20/h1,3,5-7,14-15,17H,8-13H2,(H2,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD 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
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140331 (6-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES Fc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)oc4c3)CC2)cc1 Show InChI InChI=1S/C22H21FN2O2/c23-19-6-3-17(4-7-19)14-18-9-12-25(13-10-18)11-1-2-16-5-8-20-21(15-16)27-22(26)24-20/h3-8,15,18H,9-14H2,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052351 (3-Biphenyl-4-yl-1-aza-bicyclo[2.2.2]octan-3-ol | 3...) Show SMILES OC1(CN2CCC1CC2)c1ccc(cc1)-c1ccccc1 |(10.58,-8.89,;10.59,-10.42,;10.59,-11.97,;9.25,-12.74,;7.92,-11.97,;7.92,-10.42,;9.25,-9.65,;8.51,-11,;10,-11.41,;11.92,-9.66,;13.25,-10.43,;14.59,-9.66,;14.59,-8.12,;13.25,-7.35,;11.92,-8.12,;15.92,-7.35,;17.25,-8.12,;18.58,-7.36,;18.58,-5.81,;17.24,-5.04,;15.91,-5.82,)| Show InChI InChI=1S/C19H21NO/c21-19(14-20-12-10-18(19)11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21H,10-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068792 (6-(Thiophen-2-ylmethoxy)-6,9-dihydro-1H-purin-2-yl...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cccs1 |t:1| Show InChI InChI=1S/C10H11N5OS/c11-10-14-8-7(12-5-13-8)9(15-10)16-4-6-2-1-3-17-6/h1-3,5,9H,4H2,(H,12,13)(H3,11,14,15)	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	18	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052366 (3-(4'-Fluoro-biphenyl-4-yl)-1-aza-bicyclo[2.2.2]oc...) Show SMILES OC1(CN2CCC1CC2)c1ccc(cc1)-c1ccc(F)cc1 |THB:9:1:5.4:7.8,0:1:5.4:7.8,(12.37,-8.38,;12.18,-10.06,;12.47,-11.56,;10.99,-10.89,;9.32,-11.6,;9.11,-10.09,;10.71,-9.39,;10.71,-7.54,;11.27,-8.82,;13.73,-10.08,;14.5,-11.39,;16.04,-11.39,;16.81,-10.08,;16.04,-8.73,;14.5,-8.73,;18.38,-10.06,;19.12,-8.73,;20.66,-8.73,;21.46,-10.06,;23.01,-10.06,;20.69,-11.39,;19.12,-11.39,)| Show InChI InChI=1S/C19H20FNO/c20-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-21-11-9-17(19)10-12-21/h1-8,17,22H,9-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052352 (3-Biphenyl-4-yl-1-aza-bicyclo[2.2.2]oct-2-ene | CH...) Show SMILES C1CN2CCC1C(=C2)c1ccc(cc1)-c1ccccc1 |c:7,THB:8:6:0.1:4.3,(8.69,-9.06,;8.89,-10.44,;10.41,-9.76,;10.66,-7.87,;10.23,-6.77,;10.15,-8.42,;11.52,-9.02,;11.79,-10.41,;13.06,-9.02,;13.81,-10.36,;15.35,-10.36,;16.12,-9.03,;15.35,-7.68,;13.81,-7.68,;17.66,-9.03,;18.43,-7.68,;19.97,-7.68,;20.74,-9.02,;19.97,-10.34,;18.43,-10.34,)| Show InChI InChI=1S/C19H19N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,14,18H,10-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140334 (5-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES Fc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=S)[nH]c4c3)CC2)cc1 Show InChI InChI=1S/C22H22FN3S/c23-19-6-3-17(4-7-19)14-18-9-12-26(13-10-18)11-1-2-16-5-8-20-21(15-16)25-22(27)24-20/h3-8,15,18H,9-14H2,(H2,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD 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
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140327 (6-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES Cc1cc(cc2[nH]c(=O)[nH]c12)C#CCN1CCC(Cc2ccc(F)cc2)CC1 Show InChI InChI=1S/C23H24FN3O/c1-16-13-19(15-21-22(16)26-23(28)25-21)3-2-10-27-11-8-18(9-12-27)14-17-4-6-20(24)7-5-17/h4-7,13,15,18H,8-12,14H2,1H3,(H2,25,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50091629 (5-{3-[4-(4-Fluoro-benzyl)-4-hydroxy-piperidin-1-yl...) Show SMILES OC1(Cc2ccc(F)cc2)CCN(CC#Cc2ccc3[nH]c(=O)[nH]c3c2)CC1 Show InChI InChI=1S/C22H22FN3O2/c23-18-6-3-17(4-7-18)15-22(28)9-12-26(13-10-22)11-1-2-16-5-8-19-20(14-16)25-21(27)24-19/h3-8,14,28H,9-13,15H2,(H2,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD 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
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052367 (3-(Biphenyl-4-ylsulfanyl)-1-aza-bicyclo[2.2.2]octa...) Show SMILES C1CN2CCC1C(C2)Sc1ccc(cc1)-c1ccccc1 |TLB:8:6:0.1:4.3,(11.19,-7.07,;11.75,-8.32,;11.47,-10.38,;9.79,-11.12,;9.58,-9.62,;11.19,-8.92,;12.65,-9.58,;12.96,-11.08,;13.86,-8.6,;15.3,-9.18,;16.5,-8.22,;17.93,-8.78,;18.17,-10.31,;16.95,-11.26,;15.52,-10.7,;19.6,-10.87,;20.79,-9.9,;22.22,-10.45,;22.47,-11.99,;21.25,-12.97,;19.81,-12.4,)| Show InChI InChI=1S/C19H21NS/c1-2-4-15(5-3-1)16-6-8-18(9-7-16)21-19-14-20-12-10-17(19)11-13-20/h1-9,17,19H,10-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140335 (6-{3-[4-(4-Fluoro-benzyl)-4-hydroxy-piperidin-1-yl...) Show SMILES OC1(Cc2ccc(F)cc2)CCN(CC#Cc2ccc3[nH]c(=O)sc3c2)CC1 Show InChI InChI=1S/C22H21FN2O2S/c23-18-6-3-17(4-7-18)15-22(27)9-12-25(13-10-22)11-1-2-16-5-8-19-20(14-16)28-21(26)24-19/h3-8,14,27H,9-13,15H2,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052357 (3-Biphenyl-4-ylmethyl-1-aza-bicyclo[2.2.2]octane |...) Show SMILES C(C1CN2CCC1CC2)c1ccc(cc1)-c1ccccc1 |(24.24,-17.57,;22.91,-18.33,;22.91,-19.88,;21.57,-20.65,;20.23,-19.88,;20.23,-18.33,;21.57,-17.56,;20.83,-18.92,;22.32,-19.32,;25.58,-18.34,;25.57,-19.88,;26.9,-20.64,;28.23,-19.88,;28.23,-18.33,;26.9,-17.57,;29.56,-20.64,;29.56,-22.19,;30.89,-22.96,;32.23,-22.19,;32.22,-20.64,;30.89,-19.88,)| Show InChI InChI=1S/C20H23N/c1-2-4-17(5-3-1)18-8-6-16(7-9-18)14-20-15-21-12-10-19(20)11-13-21/h1-9,19-20H,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052372 (3-(4-Thiazol-2-yl-phenyl)-1-aza-bicyclo[2.2.2]octa...) Show SMILES OC1(CN2CCC1CC2)c1ccc(cc1)-c1nccs1 |THB:0:1:5.4:7.8,9:1:5.4:7.8,(13.63,-8.12,;13.18,-9.98,;13.48,-11.45,;12,-10.79,;10.34,-11.51,;10.13,-10.02,;11.72,-9.32,;11.72,-7.49,;12.28,-8.74,;14.73,-9.99,;15.47,-11.31,;17.02,-11.31,;17.78,-9.99,;16.99,-8.66,;15.47,-8.66,;19.31,-9.98,;20.22,-8.64,;21.64,-9.2,;21.66,-10.75,;20.22,-11.24,)| Show InChI InChI=1S/C16H18N2OS/c19-16(11-18-8-5-14(16)6-9-18)13-3-1-12(2-4-13)15-17-7-10-20-15/h1-4,7,10,14,19H,5-6,8-9,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052341 (3-(4-Pyrimidin-2-yl-phenyl)-1-aza-bicyclo[2.2.2]oc...) Show SMILES OC1(CN2CCC1CC2)c1ccc(cc1)-c1ncccn1 |THB:9:1:5.4:7.8,0:1:5.4:7.8,(13.35,-8.09,;12.95,-10.02,;13.24,-11.53,;11.76,-10.83,;10.09,-11.56,;9.88,-10.06,;11.48,-9.36,;11.48,-7.5,;12.04,-8.76,;14.5,-10.02,;15.27,-11.35,;16.81,-11.35,;17.58,-10.02,;16.81,-8.69,;15.27,-8.69,;19.15,-10.02,;19.92,-11.35,;21.47,-11.35,;22.24,-10.01,;21.46,-8.66,;19.92,-8.68,)| Show InChI InChI=1S/C17H19N3O/c21-17(12-20-10-6-15(17)7-11-20)14-4-2-13(3-5-14)16-18-8-1-9-19-16/h1-5,8-9,15,21H,6-7,10-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068792 (6-(Thiophen-2-ylmethoxy)-6,9-dihydro-1H-purin-2-yl...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cccs1 |t:1| Show InChI InChI=1S/C10H11N5OS/c11-10-14-8-7(12-5-13-8)9(15-10)16-4-6-2-1-3-17-6/h1-3,5,9H,4H2,(H,12,13)(H3,11,14,15)	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	30	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140325 (6-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES Cc1c(C)c2[nH]c(=O)[nH]c2cc1C#CCN1CCC(Cc2ccc(F)cc2)CC1 Show InChI InChI=1S/C24H26FN3O/c1-16-17(2)23-22(26-24(29)27-23)15-20(16)4-3-11-28-12-9-19(10-13-28)14-18-5-7-21(25)8-6-18/h5-8,15,19H,9-14H2,1-2H3,(H2,26,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068785 (6-(Thiazol-5-ylmethoxy)-6,9-dihydro-1H-purin-2-yla...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cncs1 |t:1| Show InChI InChI=1S/C9H10N6OS/c10-9-14-7-6(12-3-13-7)8(15-9)16-2-5-1-11-4-17-5/h1,3-4,8H,2H2,(H,12,13)(H3,10,14,15)	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	33	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052364 (3-(4-Thiophen-2-yl-phenyl)-1-aza-bicyclo[2.2.2]oct...) Show SMILES OC1(CN2CCC1CC2)c1ccc(cc1)-c1cccs1 |THB:0:1:5.4:7.8,9:1:5.4:7.8,(13.57,-8.02,;13.24,-10.07,;13.54,-11.57,;12.05,-10.89,;10.38,-11.6,;10.17,-10.1,;11.77,-9.41,;11.77,-7.56,;12.33,-8.84,;14.79,-10.09,;15.53,-11.42,;17.09,-11.42,;17.85,-10.09,;17.06,-8.75,;15.53,-8.75,;19.4,-10.07,;20.29,-8.84,;21.73,-9.29,;21.75,-10.86,;20.3,-11.32,)| Show InChI InChI=1S/C17H19NOS/c19-17(12-18-9-7-15(17)8-10-18)14-5-3-13(4-6-14)16-2-1-11-20-16/h1-6,11,15,19H,7-10,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068786 (6-(2-Chloro-pyridin-4-ylmethoxy)-6,9-dihydro-1H-pu...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccnc(Cl)c1 |t:1| Show InChI InChI=1S/C11H11ClN6O/c12-7-3-6(1-2-14-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)	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	40	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068786 (6-(2-Chloro-pyridin-4-ylmethoxy)-6,9-dihydro-1H-pu...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccnc(Cl)c1 |t:1| Show InChI InChI=1S/C11H11ClN6O/c12-7-3-6(1-2-14-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)	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	50	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140336 (6-{3-[4-(4-Fluoro-benzyl)-4-hydroxy-piperidin-1-yl...) Show SMILES OC1(Cc2ccc(F)cc2)CCN(CC#Cc2ccc3[nH]c(=O)oc3c2)CC1 Show InChI InChI=1S/C22H21FN2O3/c23-18-6-3-17(4-7-18)15-22(27)9-12-25(13-10-22)11-1-2-16-5-8-19-20(14-16)28-21(26)24-19/h3-8,14,27H,9-13,15H2,(H,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140340 (5-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-prop-1-y...) Show SMILES Fc1ccc(CC2CCN(CC#Cc3ccc4NC(=O)Cc4c3)CC2)cc1 Show InChI InChI=1S/C23H23FN2O/c24-21-6-3-18(4-7-21)14-19-9-12-26(13-10-19)11-1-2-17-5-8-22-20(15-17)16-23(27)25-22/h3-8,15,19H,9-14,16H2,(H,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052344 (3-Biphenyl-3-yl-1-aza-bicyclo[2.2.2]octan-3-ol | C...) Show SMILES OC1(CN2CCC1CC2)c1cccc(c1)-c1ccccc1 |TLB:9:1:7.8:5.4,0:1:7.8:5.4,(12.8,-5.94,;12.68,-8.03,;12.94,-9.41,;11.58,-8.79,;11.84,-6.9,;11.33,-5.72,;11.33,-7.42,;9.86,-8.06,;10.05,-9.44,;14.22,-8.03,;14.98,-6.71,;16.5,-6.71,;17.29,-8.03,;16.52,-9.38,;14.98,-9.38,;17.29,-10.69,;18.81,-10.69,;19.58,-12.03,;18.81,-13.36,;17.27,-13.36,;16.5,-12.03,)| Show InChI InChI=1S/C19H21NO/c21-19(14-20-11-9-17(19)10-12-20)18-8-4-7-16(13-18)15-5-2-1-3-6-15/h1-8,13,17,21H,9-12,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068785 (6-(Thiazol-5-ylmethoxy)-6,9-dihydro-1H-purin-2-yla...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cncs1 |t:1| Show InChI InChI=1S/C9H10N6OS/c10-9-14-7-6(12-3-13-7)8(15-9)16-2-5-1-11-4-17-5/h1,3-4,8H,2H2,(H,12,13)(H3,10,14,15)	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	60	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052373 (3-((2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienylo...) Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\COCC1(O)CN2CCC1CC2 |THB:18:17:24.25:22.21,(27.52,-9.82,;26.19,-10.6,;26.22,-12.14,;24.86,-9.86,;23.52,-10.63,;22.18,-9.88,;20.86,-10.66,;20.89,-12.22,;19.51,-9.92,;18.2,-10.72,;16.85,-9.95,;15.52,-10.76,;15.56,-12.3,;14.19,-10.01,;12.86,-10.79,;11.53,-10.05,;10.18,-10.4,;8.96,-9.72,;8.95,-8.31,;9.25,-11.08,;7.87,-10.47,;6.33,-11.13,;6.16,-9.75,;7.61,-9.11,;7.61,-7.41,;8.13,-8.58,)| Show InChI InChI=1S/C23H39NO2/c1-19(2)7-5-8-20(3)9-6-10-21(4)13-16-26-18-23(25)17-24-14-11-22(23)12-15-24/h7,9,13,22,25H,5-6,8,10-12,14-18H2,1-4H3/b20-9+,21-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052362 (3-(2-Phenyl-thiazol-5-yl)-1-aza-bicyclo[2.2.2]octa...) Show SMILES OC1(CN2CCC1CC2)c1cnc(s1)-c1ccccc1 |THB:9:1:7.8:5.4,0:1:7.8:5.4,(13.95,-7.3,;13.57,-9.29,;13.88,-10.79,;12.38,-10.11,;10.74,-10.82,;10.53,-9.33,;12.11,-8.63,;12.11,-6.79,;12.66,-8.06,;15.12,-9.31,;16.03,-8.06,;17.48,-8.53,;17.48,-10.09,;16.02,-10.57,;18.71,-10.99,;20.12,-10.37,;21.35,-11.27,;21.2,-12.8,;19.79,-13.43,;18.56,-12.52,)| Show InChI InChI=1S/C16H18N2OS/c19-16(11-18-8-6-13(16)7-9-18)14-10-17-15(20-14)12-4-2-1-3-5-12/h1-5,10,13,19H,6-9,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068784 (6-(Isothiazol-4-ylmethoxy)-6,9-dihydro-1H-purin-2-...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnsc1 |t:1| Show InChI InChI=1S/C9H10N6OS/c10-9-14-7-6(11-4-12-7)8(15-9)16-2-5-1-13-17-3-5/h1,3-4,8H,2H2,(H,11,12)(H3,10,14,15)	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	70	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50052361 (3-((2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienylo...) Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\COC1CN2CCC1CC2 |THB:15:16:22.23:20.19,(23.82,-13.7,;22.28,-13.7,;21.51,-15.03,;21.51,-12.36,;19.97,-12.36,;19.2,-11.02,;17.66,-11.02,;16.89,-12.36,;16.89,-9.7,;15.35,-9.7,;14.58,-8.35,;13.04,-8.35,;12.27,-9.7,;12.27,-7.03,;10.73,-7.03,;9.96,-5.69,;8.42,-5.69,;8.71,-7.07,;7.33,-6.45,;5.79,-7.1,;5.61,-5.72,;7.07,-5.08,;7.07,-3.38,;7.58,-4.56,)| Show InChI InChI=1S/C22H37NO/c1-18(2)7-5-8-19(3)9-6-10-20(4)13-16-24-22-17-23-14-11-21(22)12-15-23/h7,9,13,21-22H,5-6,8,10-12,14-17H2,1-4H3/b19-9+,20-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Zeneca Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibition against rat microsomal squalene synthase (SS)				J Med Chem 39: 2971-9 (1996) Article DOI: 10.1021/jm950907l BindingDB Entry DOI: 10.7270/Q24J0D7G
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068784 (6-(Isothiazol-4-ylmethoxy)-6,9-dihydro-1H-purin-2-...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnsc1 |t:1| Show InChI InChI=1S/C9H10N6OS/c10-9-14-7-6(11-4-12-7)8(15-9)16-2-5-1-13-17-3-5/h1,3-4,8H,2H2,(H,11,12)(H3,10,14,15)	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	70	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068783 (6-(Furan-2-ylmethoxy)-6,9-dihydro-1H-purin-2-ylami...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccco1 |t:1| Show InChI InChI=1S/C10H11N5O2/c11-10-14-8-7(12-5-13-8)9(15-10)17-4-6-2-1-3-16-6/h1-3,5,9H,4H2,(H,12,13)(H3,11,14,15)	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	80	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity)				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068789 (6-([1,3]Dioxolo[4,5-b]pyridin-6-ylmethoxy)-6,9-dih...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1cnc2OCOc2c1 |t:1| Show InChI InChI=1S/C12H12N6O3/c13-12-17-9-8(15-4-16-9)11(18-12)19-3-6-1-7-10(14-2-6)21-5-20-7/h1-2,4,11H,3,5H2,(H,15,16)(H3,13,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140328 (5-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-but-1-yn...) Show SMILES CC(C#Cc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(Cc2ccc(F)cc2)CC1 Show InChI InChI=1S/C23H24FN3O/c1-16(2-3-18-6-9-21-22(15-18)26-23(28)25-21)27-12-10-19(11-13-27)14-17-4-7-20(24)8-5-17/h4-9,15-16,19H,10-14H2,1H3,(H2,25,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD 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
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 1/2B (Rattus norvegicus (Rat)-RAT)	BDBM50140332 (5-{3-[4-(4-Fluoro-benzyl)-2-methyl-piperidin-1-yl]...) Show SMILES CC1CC(Cc2ccc(F)cc2)CCN1CC#Cc1ccc2[nH]c(=O)[nH]c2c1 Show InChI InChI=1S/C23H24FN3O/c1-16-13-19(14-18-4-7-20(24)8-5-18)10-12-27(16)11-2-3-17-6-9-21-22(15-17)26-23(28)25-21/h4-9,15-16,19H,10-14H2,1H3,(H2,25,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity against NR1A/2B receptor in rat brains by [3H]-ifenprodil displacement.				Bioorg Med Chem Lett 14: 1213-6 (2004) Article DOI: 10.1016/j.bmcl.2003.12.049 BindingDB Entry DOI: 10.7270/Q2057FBV
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50068783 (6-(Furan-2-ylmethoxy)-6,9-dihydro-1H-purin-2-ylami...) Show SMILES NC1=Nc2nc[nH]c2C(N1)OCc1ccco1 |t:1| Show InChI InChI=1S/C10H11N5O2/c11-10-14-8-7(12-5-13-8)9(15-10)17-4-6-2-1-3-16-6/h1-3,5,9H,4H2,(H,12,13)(H3,11,14,15)	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	120	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase ac...				J Med Chem 41: 5265-71 (1999) Article DOI: 10.1021/jm9708644 BindingDB Entry DOI: 10.7270/Q2DJ5G9K
					More data for this Ligand-Target Pair

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