Compile Data Set for Download or QSAR

Found 614 hits with Last Name = 'nii' and Initial = 'n'   

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
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247130 (CHEMBL4073202) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(N)=O |r| Show InChI InChI=1S/C23H25N3O5/c1-15(26-23(24)27)13-29-21-12-25-22(31-21)17-7-9-18(10-8-17)30-20-4-2-3-19(11-20)28-14-16-5-6-16/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H3,24,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.580	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247081 (CHEMBL4060253) Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1 Show InChI InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-24(12-19)33-26(29-23)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247112 (CHEMBL4085633) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O |r| Show InChI InChI=1S/C24H26N2O5/c1-16(26-17(2)27)14-29-23-13-25-24(31-23)19-8-10-20(11-9-19)30-22-5-3-4-21(12-22)28-15-18-6-7-18/h3-5,8-13,16,18H,6-7,14-15H2,1-2H3,(H,26,27)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247114 (CHEMBL4086127) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1)NC(C)=O |r| Show InChI InChI=1S/C23H25N3O5/c1-15(26-16(2)27)13-29-22-12-25-23(31-22)18-8-9-21(24-11-18)30-20-5-3-4-19(10-20)28-14-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267928 (CHEMBL4066506) Show SMILES OCc1nsc(n1)-c1ccc(nn1)N1CCC(CC1)(c1ccc(cc1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H17F6N5OS/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)16-6-5-14(28-29-16)17-27-15(11-32)30-33-17/h1-6,32H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247081 (CHEMBL4060253) Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1 Show InChI InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-24(12-19)33-26(29-23)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247080 (CHEMBL4098647) Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1 Show InChI InChI=1S/C27H26N2O4/c1-17(28-18(2)30)21-10-13-25-26(14-21)33-27(29-25)20-8-11-22(12-9-20)32-24-5-3-4-23(15-24)31-16-19-6-7-19/h3-5,8-15,17,19H,6-7,16H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267930 (CHEMBL4104190) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(c1ccc(cc1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H17F6N5O2/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)16-6-5-14(28-29-16)17-27-15(11-32)30-33-17/h1-6,32H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267945 (CHEMBL4094042) Show SMILES OCc1nnc(s1)-c1ccc(nn1)N1CCC(CC1)(c1ccc(cc1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H17F6N5OS/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)15-6-5-14(27-28-15)17-30-29-16(11-32)33-17/h1-6,32H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247114 (CHEMBL4086127) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1)NC(C)=O |r| Show InChI InChI=1S/C23H25N3O5/c1-15(26-16(2)27)13-29-22-12-25-23(31-22)18-8-9-21(24-11-18)30-20-5-3-4-19(10-20)28-14-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247112 (CHEMBL4085633) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O |r| Show InChI InChI=1S/C24H26N2O5/c1-16(26-17(2)27)14-29-23-13-25-24(31-23)19-8-10-20(11-9-19)30-22-5-3-4-21(12-22)28-15-18-6-7-18/h3-5,8-13,16,18H,6-7,14-15H2,1-2H3,(H,26,27)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267929 (CHEMBL4086275) Show SMILES OCc1nnc(o1)-c1ccc(nn1)N1CCC(CC1)(c1ccc(cc1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H17F6N5O2/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)15-6-5-14(27-28-15)17-30-29-16(11-32)33-17/h1-6,32H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247111 (CHEMBL4090919) Show SMILES CC(CCc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O Show InChI InChI=1S/C25H28N2O4/c1-17(27-18(2)28)6-11-24-15-26-25(31-24)20-9-12-21(13-10-20)30-23-5-3-4-22(14-23)29-16-19-7-8-19/h3-5,9-10,12-15,17,19H,6-8,11,16H2,1-2H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247080 (CHEMBL4098647) Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1 Show InChI InChI=1S/C27H26N2O4/c1-17(28-18(2)30)21-10-13-25-26(14-21)33-27(29-25)20-8-11-22(12-9-20)32-24-5-3-4-23(15-24)31-16-19-6-7-19/h3-5,8-15,17,19H,6-7,16H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247113 (CHEMBL4064621) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cn1)NC(C)=O |r| Show InChI InChI=1S/C23H25N3O5/c1-15(26-16(2)27)13-29-22-12-25-23(31-22)21-9-8-20(11-24-21)30-19-5-3-4-18(10-19)28-14-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247130 (CHEMBL4073202) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(N)=O |r| Show InChI InChI=1S/C23H25N3O5/c1-15(26-23(24)27)13-29-21-12-25-22(31-21)17-7-9-18(10-8-17)30-20-4-2-3-19(11-20)28-14-16-5-6-16/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H3,24,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267946 (CHEMBL4075104) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC2(COc3ccccc23)C1 Show InChI InChI=1S/C18H17N5O3/c24-9-15-19-17(26-22-15)13-5-6-16(21-20-13)23-8-7-18(10-23)11-25-14-4-2-1-3-12(14)18/h1-6,24H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Inhibition of SCD1 (unknown origin)				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247153 (CHEMBL4082153) Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cn1 Show InChI InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-25(12-19)33-26(29-23)24-11-9-22(14-27-24)32-21-5-3-4-20(13-21)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247094 (CHEMBL4101119) Show SMILES CC(NC(C)=O)c1ccc2sc(nc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1 Show InChI InChI=1S/C26H25N3O3S/c1-16(28-17(2)30)19-8-10-24-23(12-19)29-26(33-24)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247111 (CHEMBL4090919) Show SMILES CC(CCc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O Show InChI InChI=1S/C25H28N2O4/c1-17(27-18(2)28)6-11-24-15-26-25(31-24)20-9-12-21(13-10-20)30-23-5-3-4-22(14-23)29-16-19-7-8-19/h3-5,9-10,12-15,17,19H,6-8,11,16H2,1-2H3,(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.60	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267931 (CHEMBL4070522) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(cc1)S(F)(F)(F)(F)F Show InChI InChI=1S/C19H17F5N6O2S/c20-33(21,22,23,24)14-3-1-13(2-4-14)19(12-25)7-9-30(10-8-19)17-6-5-15(27-28-17)18-26-16(11-31)29-32-18/h1-6,31H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247153 (CHEMBL4082153) Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cn1 Show InChI InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-25(12-19)33-26(29-23)24-11-9-22(14-27-24)32-21-5-3-4-20(13-21)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247110 (CHEMBL4083131) Show SMILES CC(NC(C)=O)c1ccc2sc(cc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1 Show InChI InChI=1S/C28H27NO3S/c1-18(29-19(2)30)22-10-13-27-23(14-22)15-28(33-27)21-8-11-24(12-9-21)32-26-5-3-4-25(16-26)31-17-20-6-7-20/h3-5,8-16,18,20H,6-7,17H2,1-2H3,(H,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267933 (CHEMBL4092350) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H17F3N6O3/c21-20(22,23)31-14-3-1-13(2-4-14)19(12-24)7-9-29(10-8-19)17-6-5-15(26-27-17)18-25-16(11-30)28-32-18/h1-6,30H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247094 (CHEMBL4101119) Show SMILES CC(NC(C)=O)c1ccc2sc(nc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1 Show InChI InChI=1S/C26H25N3O3S/c1-16(28-17(2)30)19-8-10-24-23(12-19)29-26(33-24)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267936 (CHEMBL4074320) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1cccc(Cl)c1 Show InChI InChI=1S/C19H17ClN6O2/c20-14-3-1-2-13(10-14)19(12-21)6-8-26(9-7-19)17-5-4-15(23-24-17)18-22-16(11-27)25-28-18/h1-5,10,27H,6-9,11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267934 (CHEMBL4082092) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(Cl)cc1 Show InChI InChI=1S/C19H17ClN6O2/c20-14-3-1-13(2-4-14)19(12-21)7-9-26(10-8-19)17-6-5-15(23-24-17)18-22-16(11-27)25-28-18/h1-6,27H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267923 (CHEMBL4071569) Show SMILES CC(C)(C)c1ccc(cc1)C1(CCN(CC1)c1ccc(nn1)-c1nc(CO)no1)C#N Show InChI InChI=1S/C23H26N6O2/c1-22(2,3)16-4-6-17(7-5-16)23(15-24)10-12-29(13-11-23)20-9-8-18(26-27-20)21-25-19(14-30)28-31-21/h4-9,30H,10-14H2,1-3H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Steroid hormone receptor ERR1 (Homo sapiens (Human))	BDBM50232195 (CHEMBL4093786) Show SMILES COCCOc1cccc(Cn2nc(C)c3cc(sc23)C(=O)N2CCN([C@H](C)C2)c2ccc(cn2)C(C)=O)c1 |r| Show InChI InChI=1S/C29H33N5O4S/c1-19-17-32(10-11-33(19)27-9-8-23(16-30-27)21(3)35)28(36)26-15-25-20(2)31-34(29(25)39-26)18-22-6-5-7-24(14-22)38-13-12-37-4/h5-9,14-16,19H,10-13,17-18H2,1-4H3/t19-/m1/s1	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	22	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by lu...				Bioorg Med Chem Lett 27: 1145-1148 (2017) Article DOI: 10.1016/j.bmcl.2017.01.076 BindingDB Entry DOI: 10.7270/Q22B9183
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247078 (CHEMBL4086054) Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)N1CC(C1)Oc1cccc(OCC2CC2)c1 Show InChI InChI=1S/C24H27N3O4/c1-15(25-16(2)28)18-8-9-22-23(10-18)31-24(26-22)27-12-21(13-27)30-20-5-3-4-19(11-20)29-14-17-6-7-17/h3-5,8-11,15,17,21H,6-7,12-14H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247110 (CHEMBL4083131) Show SMILES CC(NC(C)=O)c1ccc2sc(cc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1 Show InChI InChI=1S/C28H27NO3S/c1-18(29-19(2)30)22-10-13-27-23(14-22)15-28(33-27)21-8-11-24(12-9-21)32-26-5-3-4-25(16-26)31-17-20-6-7-20/h3-5,8-16,18,20H,6-7,17H2,1-2H3,(H,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267932 (CHEMBL4097690) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C20H17F3N6O2/c21-20(22,23)14-3-1-13(2-4-14)19(12-24)7-9-29(10-8-19)17-6-5-15(26-27-17)18-25-16(11-30)28-31-18/h1-6,30H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267944 (CHEMBL4084609) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(c1ccccc1)C(F)(F)F Show InChI InChI=1S/C19H18F3N5O2/c20-19(21,22)18(13-4-2-1-3-5-13)8-10-27(11-9-18)16-7-6-14(24-25-16)17-23-15(12-28)26-29-17/h1-7,28H,8-12H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247078 (CHEMBL4086054) Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)N1CC(C1)Oc1cccc(OCC2CC2)c1 Show InChI InChI=1S/C24H27N3O4/c1-15(25-16(2)28)18-8-9-22-23(10-18)31-24(26-22)27-12-21(13-27)30-20-5-3-4-19(11-20)29-14-17-6-7-17/h3-5,8-11,15,17,21H,6-7,12-14H2,1-2H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247113 (CHEMBL4064621) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cn1)NC(C)=O |r| Show InChI InChI=1S/C23H25N3O5/c1-15(26-16(2)27)13-29-22-12-25-23(31-22)21-9-8-20(11-24-21)30-19-5-3-4-18(10-19)28-14-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Steroid hormone receptor ERR1 (Homo sapiens (Human))	BDBM50232208 (CHEMBL4067818) Show SMILES C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCCCCCNC(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1 |r,c:47,49,t:44| Show InChI InChI=1S/C45H51BF2N8O4S/c1-29-22-30(2)55-40(29)24-37-14-13-36(56(37)46(55,47)48)15-17-43(58)49-18-7-6-8-21-60-38-11-9-10-34(23-38)28-54-45-39(32(4)51-54)25-41(61-45)44(59)52-19-20-53(31(3)27-52)42-16-12-35(26-50-42)33(5)57/h9-14,16,22-26,31H,6-8,15,17-21,27-28H2,1-5H3,(H,49,58)/t31-/m1/s1	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
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by lu...				Bioorg Med Chem Lett 27: 1145-1148 (2017) Article DOI: 10.1016/j.bmcl.2017.01.076 BindingDB Entry DOI: 10.7270/Q22B9183
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267938 (CHEMBL4101065) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccccc1Cl Show InChI InChI=1S/C19H17ClN6O2/c20-14-4-2-1-3-13(14)19(12-21)7-9-26(10-8-19)17-6-5-15(23-24-17)18-22-16(11-27)25-28-18/h1-6,27H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 2 (Homo sapiens (Human))	BDBM50247112 (CHEMBL4085633) Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O |r| Show InChI InChI=1S/C24H26N2O5/c1-16(26-17(2)27)14-29-23-13-25-24(31-23)19-8-10-20(11-9-19)30-22-5-3-4-21(12-22)28-15-18-6-7-18/h3-5,8-13,16,18H,6-7,14-15H2,1-2H3,(H,26,27)/t16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306357 (US10144742, Compound I-519) Show SMILES COc1cc(c(F)cn1)-c1nc2cc(ccc2nc1-c1ccc(F)cc1)C(=O)NCCCc1nccn1C Show InChI InChI=1S/C28H24F2N6O2/c1-36-13-12-31-24(36)4-3-11-32-28(37)18-7-10-22-23(14-18)35-27(20-15-25(38-2)33-16-21(20)30)26(34-22)17-5-8-19(29)9-6-17/h5-10,12-16H,3-4,11H2,1-2H3,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306358 (US10144742, Compound I-520) Show SMILES Fc1ccc(cc1)-c1nc2ccc(cc2nc1-c1cc(Cl)ccc1F)C(=O)NCCCc1nnc[nH]1 Show InChI InChI=1S/C26H19ClF2N6O/c27-17-6-9-20(29)19(13-17)25-24(15-3-7-18(28)8-4-15)33-21-10-5-16(12-22(21)34-25)26(36)30-11-1-2-23-31-14-32-35-23/h3-10,12-14H,1-2,11H2,(H,30,36)(H,31,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Acetyl-CoA carboxylase 1 (Homo sapiens (Human))	BDBM50247076 (CHEMBL4082568) Show SMILES CCCCCc1cccc(OC2CN(C2)c2nc3ccc(cc3o2)C(C)NC(C)=O)c1 Show InChI InChI=1S/C25H31N3O3/c1-4-5-6-8-19-9-7-10-21(13-19)30-22-15-28(16-22)25-27-23-12-11-20(14-24(23)31-25)17(2)26-18(3)29/h7,9-14,17,22H,4-6,8,15-16H2,1-3H3,(H,26,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...				J Med Chem 61: 1098-1117 (2018) Article DOI: 10.1021/acs.jmedchem.7b01547 BindingDB Entry DOI: 10.7270/Q2HQ429W
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50267924 (CHEMBL4100103) Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C19H17N7O4/c20-12-19(13-1-3-14(4-2-13)26(28)29)7-9-25(10-8-19)17-6-5-15(22-23-17)18-21-16(11-27)24-30-18/h1-6,27H,7-11H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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
Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com. Curated by ChEMBL					Assay Description Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...				Bioorg Med Chem 25: 3768-3779 (2017) Article DOI: 10.1016/j.bmc.2017.05.016 BindingDB Entry DOI: 10.7270/Q2Z60RJN
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM305985 (US10144742, Compound I-147) Show SMILES Fc1ccc(cc1)-c1nc2cc(ccc2nc1N1CCOCC1)C(=O)NCc1ccc2nccn2c1 Show InChI InChI=1S/C27H23FN6O2/c28-21-5-2-19(3-6-21)25-26(33-11-13-36-14-12-33)32-22-7-4-20(15-23(22)31-25)27(35)30-16-18-1-8-24-29-9-10-34(24)17-18/h1-10,15,17H,11-14,16H2,(H,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306021 (US10144742, Compound I-183) Show SMILES COc1cccc(c1)-c1nc2cc(ccc2nc1N1CCCCC1)C(=O)NCCCc1ncc[nH]1 Show InChI InChI=1S/C27H30N6O2/c1-35-21-8-5-7-19(17-21)25-26(33-15-3-2-4-16-33)32-22-11-10-20(18-23(22)31-25)27(34)30-12-6-9-24-28-13-14-29-24/h5,7-8,10-11,13-14,17-18H,2-4,6,9,12,15-16H2,1H3,(H,28,29)(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306093 (US10144742, Compound I-255) Show SMILES Clc1ccc(cc1)-c1nc2cc(ccc2nc1N1CCC(CC1)N1CCOCC1)C(=O)NCCCc1ncc[nH]1 Show InChI InChI=1S/C30H34ClN7O2/c31-23-6-3-21(4-7-23)28-29(38-14-9-24(10-15-38)37-16-18-40-19-17-37)36-25-8-5-22(20-26(25)35-28)30(39)34-11-1-2-27-32-12-13-33-27/h3-8,12-13,20,24H,1-2,9-11,14-19H2,(H,32,33)(H,34,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306113 (US10144742, Compound I-275) Show SMILES O=C(NCCCn1ccnc1)c1ccc2nc(N3CCC4(CC3)OCCO4)c(nc2c1)-c1ccccc1 Show InChI InChI=1S/C28H30N6O3/c35-27(30-11-4-13-33-16-12-29-20-33)22-7-8-23-24(19-22)31-25(21-5-2-1-3-6-21)26(32-23)34-14-9-28(10-15-34)36-17-18-37-28/h1-3,5-8,12,16,19-20H,4,9-11,13-15,17-18H2,(H,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306207 (US10144742, Compound I-369) Show SMILES Fc1ccc(cc1)-c1nc2ccc(cc2nc1-c1ccc(Cl)c(c1)C(F)(F)F)C(=O)NCCCc1ncc[nH]1 Show InChI InChI=1S/C28H20ClF4N5O/c29-21-9-5-17(14-20(21)28(31,32)33)26-25(16-3-7-19(30)8-4-16)37-22-10-6-18(15-23(22)38-26)27(39)36-11-1-2-24-34-12-13-35-24/h3-10,12-15H,1-2,11H2,(H,34,35)(H,36,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306238 (US10144742, Compound I-400) Show SMILES Fc1ccc(cc1)-c1nc2cc(ccc2nc1OC1CCCC1)C(=O)NCCCc1ncc[nH]1 Show InChI InChI=1S/C26H26FN5O2/c27-19-10-7-17(8-11-19)24-26(34-20-4-1-2-5-20)32-21-12-9-18(16-22(21)31-24)25(33)30-13-3-6-23-28-14-15-29-23/h7-12,14-16,20H,1-6,13H2,(H,28,29)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306240 (US10144742, Compound I-402) Show SMILES CCOc1nc2ccc(cc2nc1-c1ccc(Cl)cc1)C(=O)NCCCc1ncc[nH]1 Show InChI InChI=1S/C23H22ClN5O2/c1-2-31-23-21(15-5-8-17(24)9-6-15)28-19-14-16(7-10-18(19)29-23)22(30)27-11-3-4-20-25-12-13-26-20/h5-10,12-14H,2-4,11H2,1H3,(H,25,26)(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM306242 (US10144742, Compound I-404) Show SMILES Fc1ccc(cc1)-c1nc2cc(ccc2nc1OC1CC2(CCN2)C1)C(=O)NCCCc1ncc[nH]1 |(10.52,5.64,;9.19,4.87,;9.19,3.33,;7.85,2.56,;6.52,3.33,;6.52,4.87,;7.85,5.64,;5.19,2.56,;3.85,3.33,;2.52,2.56,;1.18,3.33,;-.15,2.56,;-.15,1.02,;1.18,.25,;2.52,1.02,;3.85,.25,;5.19,1.02,;6.52,.25,;6.52,-1.29,;5.43,-2.38,;6.52,-3.46,;5.43,-4.55,;6.52,-5.64,;7.61,-4.55,;7.61,-2.38,;-1.48,3.33,;-1.48,4.87,;-2.82,2.56,;-4.15,3.33,;-5.48,2.56,;-6.82,3.33,;-8.15,2.56,;-9.62,3.04,;-10.52,1.79,;-9.62,.55,;-8.15,1.02,)| Show InChI InChI=1S/C27H27FN6O2/c28-19-6-3-17(4-7-19)24-26(36-20-15-27(16-20)9-11-32-27)34-21-8-5-18(14-22(21)33-24)25(35)31-10-1-2-23-29-12-13-30-23/h3-8,12-14,20,32H,1-2,9-11,15-16H2,(H,29,30)(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To measure the inhibition of NAMPT activity hNAMPT protein stock and anti 6His-Tb (Cisbio; Cat. No. 61HISTLB) is diluted to 3× final concentration wi...				US Patent US10144742 (2018) BindingDB Entry DOI: 10.7270/Q2NV9M91
					More data for this Ligand-Target Pair

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