Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50006703   

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
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502585 (CHEMBL4446248) Show SMILES OC(=O)CC12CCC(CC1)(CO2)c1ccc(cc1)-c1ccc(Nc2nnc(o2)C2CCC2)cc1 |(78.38,-14.6,;77.05,-15.37,;77.05,-16.91,;75.72,-14.6,;74.38,-15.37,;74.38,-16.91,;73.06,-17.68,;71.72,-16.91,;71.71,-15.38,;73.05,-14.6,;72.47,-15.57,;73.56,-16.66,;70.39,-17.69,;70.4,-19.23,;69.07,-20,;67.73,-19.23,;67.72,-17.7,;69.05,-16.92,;66.4,-20.01,;66.41,-21.55,;65.07,-22.32,;63.75,-21.55,;62.41,-22.32,;61.08,-21.56,;59.67,-22.19,;58.64,-21.05,;59.41,-19.71,;60.91,-20.03,;58.78,-18.31,;59.33,-16.87,;57.9,-16.32,;57.35,-17.76,;63.73,-20.02,;65.06,-19.24,)| Show InChI InChI=1S/C27H29N3O4/c31-23(32)16-27-14-12-26(13-15-27,17-33-27)21-8-4-18(5-9-21)19-6-10-22(11-7-19)28-25-30-29-24(34-25)20-2-1-3-20/h4-11,20H,1-3,12-17H2,(H,28,30)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502588 (CHEMBL4439533) Show SMILES Cc1nnc(Nc2ccc(nc2)-c2ccc(cc2)[C@H]2CC[C@H](CC(O)=O)CC2)o1 |r,wU:18.19,wD:21.23,(5.21,-17.94,;5.84,-19.34,;5.07,-20.68,;6.1,-21.82,;7.51,-21.19,;8.85,-21.96,;10.18,-21.19,;10.17,-19.65,;11.49,-18.88,;12.84,-19.64,;12.84,-21.18,;11.51,-21.96,;14.16,-18.87,;15.5,-19.64,;16.83,-18.86,;16.83,-17.32,;15.48,-16.56,;14.16,-17.33,;18.15,-16.55,;18.14,-15.01,;19.48,-14.24,;20.82,-15.01,;22.15,-14.24,;23.49,-15.01,;24.82,-14.23,;23.49,-16.55,;20.82,-16.55,;19.49,-17.32,;7.35,-19.66,)| Show InChI InChI=1S/C22H24N4O3/c1-14-25-26-22(29-14)24-19-10-11-20(23-13-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-21(27)28/h6-11,13,15-16H,2-5,12H2,1H3,(H,24,26)(H,27,28)/t15-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	206	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502589 (CHEMBL4540189) Show SMILES CCc1nnc(Nc2ccc(nc2)-c2ccc(cc2)[C@H]2CC[C@H](CC(O)=O)CC2)o1 |r,wU:19.20,wD:22.24,(4.49,-29.96,;6.03,-30.12,;6.66,-31.52,;5.89,-32.86,;6.92,-34,;8.33,-33.37,;9.66,-34.14,;11,-33.37,;10.99,-31.83,;12.31,-31.06,;13.66,-31.82,;13.66,-33.36,;12.33,-34.14,;14.98,-31.05,;16.32,-31.82,;17.65,-31.04,;17.64,-29.5,;16.3,-28.74,;14.97,-29.51,;18.97,-28.73,;18.96,-27.19,;20.3,-26.42,;21.63,-27.19,;22.97,-26.42,;24.3,-27.19,;25.64,-26.42,;24.3,-28.73,;21.63,-28.73,;20.31,-29.5,;8.16,-31.84,)| Show InChI InChI=1S/C23H26N4O3/c1-2-21-26-27-23(30-21)25-19-11-12-20(24-14-19)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-22(28)29/h7-12,14-16H,2-6,13H2,1H3,(H,25,27)(H,28,29)/t15-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	27	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502593 (CHEMBL4578901) Show SMILES CCc1nc(C)c(o1)C(=O)Nc1ccc(nc1)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:23.25,wD:26.29,(29.78,-24.78,;31.31,-24.62,;31.93,-23.21,;31.16,-21.88,;32.19,-20.73,;31.87,-19.23,;33.6,-21.35,;33.44,-22.89,;34.93,-20.58,;34.93,-19.04,;36.26,-21.34,;37.6,-20.57,;37.59,-19.04,;38.91,-18.26,;40.26,-19.03,;40.26,-20.57,;38.93,-21.34,;41.58,-18.25,;42.92,-19.02,;44.25,-18.25,;44.24,-16.71,;42.9,-15.94,;41.57,-16.72,;45.57,-15.93,;45.56,-14.4,;46.9,-13.62,;48.23,-14.39,;49.57,-13.62,;50.9,-14.39,;52.24,-13.62,;50.9,-15.93,;48.23,-15.93,;46.91,-16.7,)| Show InChI InChI=1S/C26H29N3O4/c1-3-23-28-16(2)25(33-23)26(32)29-21-12-13-22(27-15-21)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-24(30)31/h8-13,15,17-18H,3-7,14H2,1-2H3,(H,29,32)(H,30,31)/t17-,18-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502594 (CHEMBL4475779) Show SMILES CC(C)c1nnc(Nc2ccc(nc2)-c2ccc(cc2)N2CCC(CC(O)=O)CC2)o1 Show InChI InChI=1S/C23H27N5O3/c1-15(2)22-26-27-23(31-22)25-18-5-8-20(24-14-18)17-3-6-19(7-4-17)28-11-9-16(10-12-28)13-21(29)30/h3-8,14-16H,9-13H2,1-2H3,(H,25,27)(H,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502591 (CHEMBL4563171) Show SMILES OC(=O)CC12CCC(CC1)(CO2)c1ccc(cc1)-c1ccc(Nc2nnc(o2)C2CCC2)cn1 |(78.4,-2.43,;77.06,-3.2,;77.06,-4.74,;75.73,-2.43,;74.4,-3.2,;74.39,-4.74,;73.07,-5.51,;71.73,-4.74,;71.72,-3.2,;73.06,-2.43,;72.49,-3.4,;73.57,-4.49,;70.4,-5.51,;70.41,-7.06,;69.08,-7.83,;67.74,-7.06,;67.73,-5.53,;69.06,-4.75,;66.42,-7.84,;65.07,-7.07,;63.75,-7.84,;63.76,-9.38,;62.42,-10.15,;61.09,-9.38,;59.68,-10.02,;58.65,-8.88,;59.42,-7.54,;60.92,-7.86,;58.79,-6.14,;59.34,-4.7,;57.91,-4.15,;57.36,-5.59,;65.09,-10.15,;66.42,-9.38,)| Show InChI InChI=1S/C26H28N4O4/c31-22(32)14-26-12-10-25(11-13-26,16-33-26)19-6-4-17(5-7-19)21-9-8-20(15-27-21)28-24-30-29-23(34-24)18-2-1-3-18/h4-9,15,18H,1-3,10-14,16H2,(H,28,30)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	413	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502586 (LCQ-908-NXA | LCQ-908NXA | LCQ908-NXA | Pradigasta...) Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(Nc2ccc(nc2)C(F)(F)F)cn1 |r,wU:4.3,wD:7.10,(-2.34,-12.23,;-2.34,-10.69,;-3.68,-9.92,;-1.01,-9.92,;-1.01,-8.38,;-2.34,-7.61,;-2.34,-6.07,;-1.01,-5.3,;.32,-6.07,;.32,-7.61,;-1.01,-3.76,;-2.34,-2.99,;-2.34,-1.45,;-1.01,-.68,;.32,-1.45,;.32,-2.99,;-1.01,.86,;-2.34,1.63,;-2.34,3.17,;-1.01,3.94,;-1.01,5.48,;.32,6.25,;.32,7.79,;1.66,8.56,;2.99,7.79,;2.99,6.25,;1.66,5.48,;4.32,8.56,;5.66,9.33,;5.09,7.23,;3.55,9.9,;.32,3.17,;.32,1.63,)| Show InChI InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	71	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502590 (CHEMBL4434994) Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(Nc2nnc(o2)C2CCC2)cn1 |r,wU:7.10,wD:4.3,(26.75,-35.82,;25.42,-36.6,;25.42,-38.14,;24.09,-35.83,;22.75,-36.6,;21.42,-35.83,;20.08,-36.6,;20.09,-38.14,;21.43,-38.91,;22.75,-38.14,;18.76,-38.91,;18.77,-40.45,;17.44,-41.23,;16.1,-40.46,;16.09,-38.92,;17.42,-38.15,;14.77,-41.23,;13.43,-40.46,;12.1,-41.24,;12.12,-42.78,;10.78,-43.55,;9.45,-42.78,;8.04,-43.41,;7.01,-42.27,;7.77,-40.93,;9.28,-41.25,;7.15,-39.52,;7.69,-38.09,;6.25,-37.54,;5.7,-38.98,;13.44,-43.54,;14.78,-42.77,)| Show InChI InChI=1S/C25H28N4O3/c30-23(31)14-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22-13-12-21(15-26-22)27-25-29-28-24(32-25)20-2-1-3-20/h8-13,15-17,20H,1-7,14H2,(H,27,29)(H,30,31)/t16-,17-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502592 (CHEMBL4555623) Show SMILES CCc1nc(C)c(o1)C(=O)Nc1ccc(nc1)-c1ccc(cc1)C12CCC(CC(O)=O)(CC1)OC2 |(54.71,-38.82,;56.24,-38.66,;56.86,-37.25,;56.09,-35.92,;57.12,-34.77,;56.8,-33.27,;58.53,-35.39,;58.37,-36.93,;59.86,-34.62,;59.86,-33.08,;61.19,-35.38,;62.53,-34.61,;62.51,-33.08,;63.84,-32.3,;65.19,-33.07,;65.19,-34.61,;63.86,-35.38,;66.51,-32.29,;67.85,-33.06,;69.18,-32.29,;69.17,-30.75,;67.83,-29.98,;66.5,-30.76,;70.5,-29.97,;71.84,-30.74,;73.16,-29.97,;73.16,-28.43,;74.5,-27.66,;75.83,-28.43,;77.17,-27.66,;75.83,-29.97,;71.83,-27.66,;70.49,-28.44,;72.34,-29.72,;71.26,-28.63,)| Show InChI InChI=1S/C27H29N3O5/c1-3-22-29-17(2)24(35-22)25(33)30-20-8-9-21(28-15-20)18-4-6-19(7-5-18)26-10-12-27(13-11-26,34-16-26)14-23(31)32/h4-9,15H,3,10-14,16H2,1-2H3,(H,30,33)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	98	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502595 (CHEMBL4554065) Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(Nc2nnc(s2)C2CCC2)cn1 |r,wU:7.10,wD:4.3,(51.91,-2.96,;50.57,-3.73,;50.58,-5.27,;49.24,-2.97,;47.91,-3.74,;46.57,-2.97,;45.23,-3.74,;45.24,-5.28,;46.58,-6.05,;47.91,-5.28,;43.92,-6.05,;43.92,-7.59,;42.59,-8.37,;41.25,-7.6,;41.25,-6.06,;42.57,-5.29,;39.93,-8.37,;38.58,-7.6,;37.26,-8.38,;37.27,-9.92,;35.94,-10.69,;34.6,-9.92,;33.19,-10.55,;32.16,-9.41,;32.93,-8.07,;34.44,-8.39,;32.3,-6.66,;32.85,-5.23,;31.41,-4.68,;30.86,-6.12,;38.6,-10.68,;39.93,-9.91,)| Show InChI InChI=1S/C25H28N4O2S/c30-23(31)14-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22-13-12-21(15-26-22)27-25-29-28-24(32-25)20-2-1-3-20/h8-13,15-17,20H,1-7,14H2,(H,27,29)(H,30,31)/t16-,17-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50502587 (CHEMBL4463125) Show SMILES CCc1nc(C)c(o1)C(=O)Nc1ccc(cc1)-c1ccc(cc1)C12CCC(CC(O)=O)(CC1)OC2 |(4.98,-14.22,;6.51,-14.06,;7.13,-12.65,;6.36,-11.32,;7.39,-10.17,;7.06,-8.66,;8.79,-10.79,;8.64,-12.33,;10.13,-10.01,;10.12,-8.47,;11.46,-10.78,;12.79,-10.01,;14.12,-10.78,;15.45,-10.01,;15.45,-8.47,;14.11,-7.7,;12.78,-8.47,;16.78,-7.69,;18.11,-8.46,;19.44,-7.69,;19.44,-6.14,;18.1,-5.38,;16.77,-6.16,;20.77,-5.37,;22.1,-6.14,;23.43,-5.37,;23.43,-3.83,;24.77,-3.06,;26.1,-3.83,;27.43,-3.06,;26.1,-5.37,;22.1,-3.06,;20.76,-3.83,;22.61,-5.12,;21.52,-4.03,)| Show InChI InChI=1S/C28H30N2O5/c1-3-23-29-18(2)25(35-23)26(33)30-22-10-6-20(7-11-22)19-4-8-21(9-5-19)27-12-14-28(15-13-27,34-17-27)16-24(31)32/h4-11H,3,12-17H2,1-2H3,(H,30,33)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	56	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-comple...				ACS Med Chem Lett 10: 1128-1133 (2019) Article DOI: 10.1021/acsmedchemlett.9b00117 BindingDB Entry DOI: 10.7270/Q28W3HJK
					More data for this Ligand-Target Pair