Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 171   

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
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200951 (6-[4-(isoquinolin-1-yloxy)-2-methylphenyl]-1,5-dim...) Show SMILES Cc1cc(Oc2nccc3ccccc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-2.99,8.7,;-2.99,7.16,;-4.32,6.39,;-4.32,4.85,;-5.66,4.08,;-5.66,2.54,;-4.32,1.77,;-4.32,.23,;-5.66,-.54,;-6.99,.23,;-8.32,-.54,;-9.66,.23,;-9.66,1.77,;-8.32,2.54,;-6.99,1.77,;-2.99,4.08,;-1.65,4.85,;-1.65,6.39,;-.32,7.16,;-.32,8.7,;-1.65,9.47,;1.01,9.47,;1.01,11.01,;2.35,8.7,;2.35,7.16,;3.68,6.39,;1.01,6.39,;1.01,4.85,)| Show InChI InChI=1S/C22H19N3O3/c1-13-12-16(28-21-18-7-5-4-6-15(18)10-11-23-21)8-9-17(13)19-14(2)20(26)24-22(27)25(19)3/h4-12H,1-3H3,(H,24,26,27)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.90	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200985 (5-[4-(isoquinolin-1-yloxy)-2-methylphenyl]- 4,6-di...) Show SMILES Cc1cc(Oc2nccc3ccccc23)ccc1-c1c(C)n[nH]c(=O)c1C |(.67,3.47,;.67,1.93,;-.67,1.15,;-.67,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;-.67,-5,;-2,-5.78,;-3.33,-5,;-4.67,-5.78,;-6,-5,;-6,-3.47,;-4.67,-2.69,;-3.33,-3.47,;.67,-1.15,;2,-.38,;2,1.15,;3.33,1.93,;4.67,1.15,;4.67,-.38,;6,1.93,;6,3.47,;4.67,4.23,;4.67,5.78,;3.33,3.47,;2,4.23,)| Show InChI InChI=1S/C22H19N3O2/c1-13-12-17(27-22-19-7-5-4-6-16(19)10-11-23-22)8-9-18(13)20-14(2)21(26)25-24-15(20)3/h4-12H,1-3H3,(H,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7.80	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200843 (1,5-dimethyl-6-[2-methyl-4-(1,7-naphthyridin-8-ylo...) Show SMILES Cc1cc(Oc2nccc3cccnc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-14.67,-17.78,;-14.67,-19.32,;-16,-20.09,;-16,-21.63,;-17.34,-22.4,;-17.34,-23.94,;-16,-24.71,;-16,-26.25,;-17.34,-27.02,;-18.67,-26.25,;-20,-27.02,;-21.34,-26.25,;-21.34,-24.71,;-20,-23.94,;-18.67,-24.71,;-14.67,-22.4,;-13.33,-21.63,;-13.33,-20.09,;-12,-19.32,;-12,-17.78,;-13.33,-17.01,;-10.67,-17.01,;-10.67,-15.47,;-9.33,-17.78,;-9.33,-19.32,;-8,-20.09,;-10.67,-20.09,;-10.67,-21.63,)| Show InChI InChI=1S/C21H18N4O3/c1-12-11-15(28-20-17-14(8-10-23-20)5-4-9-22-17)6-7-16(12)18-13(2)19(26)24-21(27)25(18)3/h4-11H,1-3H3,(H,24,26,27)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	28.5	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200931 ((−)-4,6-dimethyl-5-[2-methyl-4-(1,7-naphthyr...) Show SMILES Cc1cc(Oc2nccc3cccnc23)ccc1-c1c(C)n[nH]c(=O)c1C |(10.67,1.54,;9.34,2.31,;8,1.54,;6.67,2.31,;5.33,1.54,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;6.67,3.85,;8,4.62,;9.34,3.85,;10.67,4.62,;10.67,6.16,;9.34,6.93,;12,6.93,;13.34,6.16,;13.34,4.62,;14.67,3.85,;12,3.85,;12,2.31,)| Show InChI InChI=1S/C21H18N4O2/c1-12-11-16(27-21-19-15(8-10-23-21)5-4-9-22-19)6-7-17(12)18-13(2)20(26)25-24-14(18)3/h4-11H,1-3H3,(H,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	102	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200975 (8-[4-(4,6-dimethylpyrimidin-5-yl)-3- methylphenoxy...) Show SMILES Cc1cc(Oc2nccc3cccnc23)ccc1-c1c(C)ncnc1C |(.67,4.23,;.67,2.69,;-.67,1.93,;-.67,.38,;-2,-.38,;-2,-1.93,;-.67,-2.69,;-.67,-4.23,;-2,-5,;-3.33,-4.23,;-4.67,-5,;-6,-4.23,;-6,-2.69,;-4.67,-1.93,;-3.33,-2.69,;.67,-.38,;2,.38,;2,1.93,;3.33,2.69,;3.33,4.23,;2,5,;4.67,5,;6,4.23,;6,2.69,;4.67,1.93,;4.67,.38,)| Show InChI InChI=1S/C21H18N4O/c1-13-11-17(6-7-18(13)19-14(2)24-12-25-15(19)3)26-21-20-16(8-10-23-21)5-4-9-22-20/h4-12H,1-3H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	105	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200895 ((+)-4,6-dimethyl-5-[2-methyl-4-(1,7-naphthyridin-8...) Show SMILES Cc1cc(Oc2nccc3cccnc23)ccc1-c1c(C)n[nH]c(=O)c1C |(10.67,1.54,;9.34,2.31,;8,1.54,;6.67,2.31,;5.33,1.54,;5.33,,;6.67,-.77,;6.67,-2.31,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;6.67,3.85,;8,4.62,;9.34,3.85,;10.67,4.62,;10.67,6.16,;9.34,6.93,;12,6.93,;13.34,6.16,;13.34,4.62,;14.67,3.85,;12,3.85,;12,2.31,)| Show InChI InChI=1S/C21H18N4O2/c1-12-11-16(27-21-19-15(8-10-23-21)5-4-9-22-19)6-7-17(12)18-13(2)20(26)25-24-14(18)3/h4-11H,1-3H3,(H,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	115	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200976 (1,5-dimethyl-6-[4-(1,7-naphthyridin-8-yloxy) pheny...) Show SMILES Cc1c(-c2ccc(Oc3nccc4cccnc34)cc2)n(C)c(=O)[nH]c1=O Show InChI InChI=1S/C20H16N4O3/c1-12-17(24(2)20(26)23-18(12)25)14-5-7-15(8-6-14)27-19-16-13(9-11-22-19)4-3-10-21-16/h3-11H,1-2H3,(H,23,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	119	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200983 (4,6-dimethyl-5-[2-methyl-4-(1,6-naphthyridin- 5-yl...) Show SMILES Cc1cc(Oc2nccc3ncccc23)ccc1-c1c(C)n[nH]c(=O)c1C |(.67,3.47,;.67,1.93,;-.67,1.15,;-.67,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;-.67,-5,;-2,-5.78,;-3.33,-5,;-4.67,-5.78,;-6,-5,;-6,-3.47,;-4.67,-2.69,;-3.33,-3.47,;.67,-1.15,;2,-.38,;2,1.15,;3.33,1.93,;4.67,1.15,;4.67,-.38,;6,1.93,;6,3.47,;4.67,4.23,;4.67,5.78,;3.33,3.47,;2,4.23,)| Show InChI InChI=1S/C21H18N4O2/c1-12-11-15(27-21-17-5-4-9-22-18(17)8-10-23-21)6-7-16(12)19-13(2)20(26)25-24-14(19)3/h4-11H,1-3H3,(H,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	124	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200977 (4,6-dimethyl-5-[2-methyl-4-(2,7-naphthyridin- 1-yl...) Show SMILES Cc1cc(Oc2nccc3ccncc23)ccc1-c1c(C)n[nH]c(=O)c1C |(.67,3.47,;.67,1.93,;-.67,1.15,;-.67,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;-.67,-5,;-2,-5.78,;-3.33,-5,;-4.67,-5.78,;-6,-5,;-6,-3.47,;-4.67,-2.69,;-3.33,-3.47,;.67,-1.15,;2,-.38,;2,1.15,;3.33,1.93,;4.67,1.15,;4.67,-.38,;6,1.93,;6,3.47,;4.67,4.23,;4.67,5.78,;3.33,3.47,;2,4.23,)| Show InChI InChI=1S/C21H18N4O2/c1-12-10-16(27-21-18-11-22-8-6-15(18)7-9-23-21)4-5-17(12)19-13(2)20(26)25-24-14(19)3/h4-11H,1-3H3,(H,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	141	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200988 (5-{4-[(7-methoxyisoquinolin-1-yl)oxy]-2-methylphen...) Show SMILES COc1ccc2ccnc(Oc3ccc(c(C)c3)-c3c(C)n[nH]c(=O)c3C)c2c1 |(-7.34,-3.47,;-6,-2.69,;-4.67,-3.47,;-4.67,-5,;-3.33,-5.78,;-2,-5,;-.67,-5.78,;.67,-5,;.67,-3.47,;-.67,-2.69,;-.67,-1.15,;.67,-.38,;2,-1.15,;3.33,-.38,;3.33,1.15,;2,1.93,;2,3.47,;.67,1.15,;4.67,1.93,;6,1.15,;6,-.38,;7.34,1.93,;7.34,3.47,;6,4.23,;6,5.78,;4.67,3.47,;3.33,4.23,;-2,-3.47,;-3.33,-2.69,)| Show InChI InChI=1S/C23H21N3O3/c1-13-11-18(7-8-19(13)21-14(2)22(27)26-25-15(21)3)29-23-20-12-17(28-4)6-5-16(20)9-10-24-23/h5-12H,1-4H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	186	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200936 (4,6-dimethyl-5-[4-(1,7-naphthyridin-8-yloxy)phenyl...) Show SMILES Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3cccnc23)cc1 Show InChI InChI=1S/C20H16N4O2/c1-12-17(13(2)23-24-19(12)25)14-5-7-16(8-6-14)26-20-18-15(9-11-22-20)4-3-10-21-18/h3-11H,1-2H3,(H,24,25)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	205	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200990 (1-[4-(3,5-dimethyl-6-oxo-1,6- dihydropyridazin-4-y...) Show SMILES Cc1cc(Oc2nccc3cccc(C#N)c23)ccc1-c1c(C)n[nH]c(=O)c1C |(.67,3.47,;.67,1.93,;-.67,1.15,;-.67,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;-.67,-5,;-2,-5.78,;-3.33,-5.01,;-4.67,-5.78,;-6,-5.01,;-6,-3.47,;-4.67,-2.7,;-4.67,-1.16,;-4.67,.38,;-3.33,-3.47,;.67,-1.15,;2,-.38,;2,1.15,;3.33,1.93,;4.67,1.15,;4.67,-.38,;6,1.93,;6,3.47,;4.67,4.23,;4.67,5.78,;3.33,3.47,;2,4.23,)| Show InChI InChI=1S/C23H18N4O2/c1-13-11-18(7-8-19(13)20-14(2)22(28)27-26-15(20)3)29-23-21-16(9-10-25-23)5-4-6-17(21)12-24/h4-11H,1-3H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	261	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200978 (4,6-dimethyl-5-[2-methyl-4-(pyrido[3,4-b] pyrazin-...) Show SMILES Cc1cc(Oc2nccc3nccnc23)ccc1-c1c(C)n[nH]c(=O)c1C |(.67,3.47,;.67,1.93,;-.67,1.15,;-.67,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;-.67,-5,;-2,-5.78,;-3.33,-5,;-4.67,-5.78,;-6,-5,;-6,-3.47,;-4.67,-2.69,;-3.33,-3.47,;.67,-1.15,;2,-.38,;2,1.15,;3.33,1.93,;4.67,1.15,;4.67,-.38,;6,1.93,;6,3.47,;4.67,4.23,;4.67,5.78,;3.33,3.47,;2,4.23,)| Show InChI InChI=1S/C20H17N5O2/c1-11-10-14(27-20-18-16(6-7-23-20)21-8-9-22-18)4-5-15(11)17-12(2)19(26)25-24-13(17)3/h4-10H,1-3H3,(H,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	306	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM200989 (1-[4-(3,5-dimethyl-6-oxo-1,6- 4dihydropyridazin--y...) Show SMILES Cc1cc(Oc2nccc3ccc(cc23)C#N)ccc1-c1c(C)n[nH]c(=O)c1C |(2,3.47,;2,1.93,;.67,1.15,;.67,-.38,;-.67,-1.15,;-.67,-2.69,;.67,-3.47,;.67,-5,;-.67,-5.78,;-2,-5.01,;-3.33,-5.78,;-4.67,-5.01,;-4.67,-3.47,;-3.33,-2.7,;-2,-3.47,;-6,-2.7,;-7.34,-1.93,;2,-1.15,;3.33,-.38,;3.33,1.15,;4.67,1.93,;6,1.15,;6,-.38,;7.34,1.93,;7.34,3.47,;6,4.23,;6,5.78,;4.67,3.47,;3.33,4.23,)| Show InChI InChI=1S/C23H18N4O2/c1-13-10-18(6-7-19(13)21-14(2)22(28)27-26-15(21)3)29-23-20-11-16(12-24)4-5-17(20)8-9-25-23/h4-11H,1-3H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	334	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...				US Patent US9540352 (2017) BindingDB Entry DOI: 10.7270/Q2X34VND
					More data for this Ligand-Target Pair