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Compile Data Set for Download or QSAR

Found 326 hits with Last Name = 'imamura' and Initial = 'k'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524981
PNG
(CHEMBL4562879)
Show SMILES C[C@H](Nc1ccc2ncc(-c3cc(C)n[nH]3)n2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50267928
PNG
(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
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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
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524985
PNG
(CHEMBL4460367)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C20H19F2N5O2S/c1-11-8-19(26-25-11)27-10-17(30(3,28)29)15-6-7-18(24-20(15)27)23-12(2)14-5-4-13(21)9-16(14)22/h4-10,12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524987
PNG
(CHEMBL4516801)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N(C)C)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H22FN7O/c1-12-9-19(27-26-12)29-11-16(21(30)28(3)4)15-6-8-18(25-20(15)29)24-13(2)17-7-5-14(22)10-23-17/h5-11,13H,1-4H3,(H,24,25)(H,26,27)/t13-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524983
PNG
(CHEMBL4458269)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C1=CCOCC1)c1ccc(F)cn1 |r,t:21|
Show InChI InChI=1S/C23H23FN6O/c1-14-11-22(29-28-14)30-13-19(16-7-9-31-10-8-16)18-4-6-21(27-23(18)30)26-15(2)20-5-3-17(24)12-25-20/h3-7,11-13,15H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524981
PNG
(CHEMBL4562879)
Show SMILES C[C@H](Nc1ccc2ncc(-c3cc(C)n[nH]3)n2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50267930
PNG
(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
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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
PNG
(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
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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
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524980
PNG
(CHEMBL4437605)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCOCC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Homo sapiens (Human))		BDBM50299971
PNG
(4-Fluoro-N-{[(+)-(4S)-2-oxo-6-(1H-pyrazol-5-yl)-4-...)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@]1(OC(=O)Nc2ccc(cc12)-c1cc[nH]n1)C(F)(F)F |r|
Show InChI InChI=1S/C20H14F4N4O3/c21-13-4-1-11(2-5-13)17(29)25-10-19(20(22,23)24)14-9-12(15-7-8-26-28-15)3-6-16(14)27-18(30)31-19/h1-9H,10H2,(H,25,29)(H,26,28)(H,27,30)/t19-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay

J Med Chem 52: 7289-300 (2009)


Article DOI: 10.1021/jm900915x
BindingDB Entry DOI: 10.7270/Q2XK8FMB
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524983
PNG
(CHEMBL4458269)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C1=CCOCC1)c1ccc(F)cn1 |r,t:21|
Show InChI InChI=1S/C23H23FN6O/c1-14-11-22(29-28-14)30-13-19(16-7-9-31-10-8-16)18-4-6-21(27-23(18)30)26-15(2)20-5-3-17(24)12-25-20/h3-7,11-13,15H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524979
PNG
(CHEMBL4440381)
Show SMILES C[C@H](Oc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)C(=O)N1CCO[C@@H](C)C1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H25FN6O3/c1-14-10-21(29-28-14)31-13-19(24(32)30-8-9-33-15(2)12-30)18-5-7-22(27-23(18)31)34-16(3)20-6-4-17(25)11-26-20/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3,(H,28,29)/t15-,16-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524984
PNG
(CHEMBL4434659)
Show SMILES COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
Show InChI InChI=1S/C20H20FN5O2/c1-12-8-18(25-24-12)26-10-14(11-27-3)16-5-7-19(23-20(16)26)28-13(2)17-6-4-15(21)9-22-17/h4-10,13H,11H2,1-3H3,(H,24,25)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524984
PNG
(CHEMBL4434659)
Show SMILES COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
Show InChI InChI=1S/C20H20FN5O2/c1-12-8-18(25-24-12)26-10-14(11-27-3)16-5-7-19(23-20(16)26)28-13(2)17-6-4-15(21)9-22-17/h4-10,13H,11H2,1-3H3,(H,24,25)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524989
PNG
(CHEMBL4535072)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C19H19FN6O2S/c1-11-8-18(25-24-11)26-10-16(29(3,27)28)14-5-7-17(23-19(14)26)22-12(2)15-6-4-13(20)9-21-15/h4-10,12H,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Mus musculus)		BDBM50299971
PNG
(4-Fluoro-N-{[(+)-(4S)-2-oxo-6-(1H-pyrazol-5-yl)-4-...)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@]1(OC(=O)Nc2ccc(cc12)-c1cc[nH]n1)C(F)(F)F |r|
Show InChI InChI=1S/C20H14F4N4O3/c21-13-4-1-11(2-5-13)17(29)25-10-19(20(22,23)24)14-9-12(15-7-8-26-28-15)3-6-16(14)27-18(30)31-19/h1-9H,10H2,(H,25,29)(H,26,28)(H,27,30)/t19-/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ELOVL6 in mouse H2.35 cells assessed as elongation index

J Med Chem 52: 7289-300 (2009)


Article DOI: 10.1021/jm900915x
BindingDB Entry DOI: 10.7270/Q2XK8FMB
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Homo sapiens (Human))		BDBM50299964
PNG
(4-Fluoro-N-{[2-oxo-6-(1H-pyrazol-5-yl)-4-(trifluor...)
Show SMILES Fc1ccc(cc1)C(=O)NCC1(OC(=O)Nc2ccc(cc12)-c1cc[nH]n1)C(F)(F)F
Show InChI InChI=1S/C20H14F4N4O3/c21-13-4-1-11(2-5-13)17(29)25-10-19(20(22,23)24)14-9-12(15-7-8-26-28-15)3-6-16(14)27-18(30)31-19/h1-9H,10H2,(H,25,29)(H,26,28)(H,27,30)
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n/an/a 4n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay

J Med Chem 52: 7289-300 (2009)


Article DOI: 10.1021/jm900915x
BindingDB Entry DOI: 10.7270/Q2XK8FMB
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524978
PNG
(CHEMBL4573505)
Show SMILES C[C@@H](Oc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCO[C@H](C)C1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H25FN6O3/c1-14-10-21(29-28-14)31-13-19(24(32)30-8-9-33-15(2)12-30)18-5-7-22(27-23(18)31)34-16(3)20-6-4-17(25)11-26-20/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3,(H,28,29)/t15-,16-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50267929
PNG
(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
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n/an/a 4.70n/an/an/an/an/an/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524981
PNG
(CHEMBL4562879)
Show SMILES C[C@H](Nc1ccc2ncc(-c3cc(C)n[nH]3)n2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524988
PNG
(CHEMBL4586773)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCN(C)CC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H27FN8O/c1-15-12-22(30-29-15)33-14-19(24(34)32-10-8-31(3)9-11-32)18-5-7-21(28-23(18)33)27-16(2)20-6-4-17(25)13-26-20/h4-7,12-14,16H,8-11H2,1-3H3,(H,27,28)(H,29,30)/t16-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524975
PNG
(CHEMBL4476859)
Show SMILES CC(Oc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCOCC1)c1ccc(F)cn1
Show InChI InChI=1S/C23H23FN6O3/c1-14-11-20(28-27-14)30-13-18(23(31)29-7-9-32-10-8-29)17-4-6-21(26-22(17)30)33-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,27,28)
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n/an/a 6.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50267946
PNG
(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
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n/an/a 6.5n/an/an/an/an/an/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
Elongation of very long chain fatty acids protein 6


(Homo sapiens (Human))		BDBM50249891
PNG
(3-[2-(4-methyllphenyl)-5-methyl-3-oxo-2,3-dihydro-...)
Show SMILES Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C1(C(=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccccc1)C(F)(F)F |c:20|
Show InChI InChI=1S/C28H26F3N3O3/c1-16-10-12-19(13-11-16)34-24(36)22(17(2)32-34)27(28(29,30)31)23-20(14-26(3,4)15-21(23)35)33(25(27)37)18-8-6-5-7-9-18/h5-13,32H,14-15H2,1-4H3
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n/an/a 8.70n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation

J Med Chem 52: 3142-5 (2009)


Article DOI: 10.1021/jm900391x
BindingDB Entry DOI: 10.7270/Q20P0ZX6
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Homo sapiens (Human))		BDBM50249892
PNG
(6,6-dimethyl-3-{5-methyl-3-oxo-2-[4-(trifluorometh...)
Show SMILES Cc1[nH]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c1C1(C(=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccccc1)C(F)(F)F |c:24|
Show InChI InChI=1S/C28H23F6N3O4/c1-15-21(23(39)37(35-15)17-9-11-18(12-10-17)41-28(32,33)34)26(27(29,30)31)22-19(13-25(2,3)14-20(22)38)36(24(26)40)16-7-5-4-6-8-16/h4-12,35H,13-14H2,1-3H3
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n/an/a 8.90n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation

J Med Chem 52: 3142-5 (2009)


Article DOI: 10.1021/jm900391x
BindingDB Entry DOI: 10.7270/Q20P0ZX6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524983
PNG
(CHEMBL4458269)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C1=CCOCC1)c1ccc(F)cn1 |r,t:21|
Show InChI InChI=1S/C23H23FN6O/c1-14-11-22(29-28-14)30-13-19(16-7-9-31-10-8-16)18-4-6-21(27-23(18)30)26-15(2)20-5-3-17(24)12-25-20/h3-7,11-13,15H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50267931
PNG
(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
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n/an/a 9.5n/an/an/an/an/an/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
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524977
PNG
(CHEMBL4443254)
Show SMILES CCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12 |r|
Show InChI InChI=1S/C20H21FN6O2S/c1-4-30(28,29)17-11-27(19-9-12(2)25-26-19)20-15(17)6-8-18(24-20)23-13(3)16-7-5-14(21)10-22-16/h5-11,13H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524982
PNG
(CHEMBL4448434)
Show SMILES C[C@H](Nc1ccc2ccn(-c3cc(C)n[nH]3)c2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H17F2N5/c1-11-9-18(25-24-11)26-8-7-13-3-6-17(23-19(13)26)22-12(2)15-5-4-14(20)10-16(15)21/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/t12-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 3


(Homo sapiens (Human))		BDBM50250164
PNG
(6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-2,3-dihydr...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccccc1)C(F)(F)F |c:19|
Show InChI InChI=1S/C27H24F3N3O3/c1-16-21(23(35)33(31-16)18-12-8-5-9-13-18)26(27(28,29)30)22-19(14-25(2,3)15-20(22)34)32(24(26)36)17-10-6-4-7-11-17/h4-13,31H,14-15H2,1-3H3
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n/an/a>10n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL3 expressed in african green monkey COS7 cells assessed as stearoyl-CoA elongation

J Med Chem 52: 3142-5 (2009)


Article DOI: 10.1021/jm900391x
BindingDB Entry DOI: 10.7270/Q20P0ZX6
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Homo sapiens (Human))		BDBM50249844
PNG
(3-[2-(4-isopropylphenyl)-5-methyl-3-oxo-2,3-dihydr...)
Show SMILES CC(C)c1ccc(cc1)-n1[nH]c(C)c(c1=O)C1(C(=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccccc1)C(F)(F)F |c:22|
Show InChI InChI=1S/C30H30F3N3O3/c1-17(2)19-11-13-21(14-12-19)36-26(38)24(18(3)34-36)29(30(31,32)33)25-22(15-28(4,5)16-23(25)37)35(27(29)39)20-9-7-6-8-10-20/h6-14,17,34H,15-16H2,1-5H3
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n/an/a 10n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation

J Med Chem 52: 3142-5 (2009)


Article DOI: 10.1021/jm900391x
BindingDB Entry DOI: 10.7270/Q20P0ZX6
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524984
PNG
(CHEMBL4434659)
Show SMILES COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
Show InChI InChI=1S/C20H20FN5O2/c1-12-8-18(25-24-12)26-10-14(11-27-3)16-5-7-19(23-20(16)26)28-13(2)17-6-4-15(21)9-22-17/h4-10,13H,11H2,1-3H3,(H,24,25)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50267933
PNG
(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
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n/an/a 11n/an/an/an/an/an/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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50110994
PNG
(4-[2-Methyl-4-(5-methyl-thiophen-2-yl)-oxazol-5-yl...)
Show SMILES Cc1ccc(s1)-c1nc(C)oc1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H14N2O3S2/c1-9-3-8-13(21-9)14-15(20-10(2)17-14)11-4-6-12(7-5-11)22(16,18)19/h3-8H,1-2H3,(H2,16,18,19)
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n/an/a 12n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified Prostaglandin G/H synthase 2

J Med Chem 45: 1511-7 (2002)


BindingDB Entry DOI: 10.7270/Q2H995XZ
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Homo sapiens (Human))		BDBM50249791
PNG
(3-[2-(4-chlorophenyl)-5-methyl-3-oxo-2,3-dihydro-1...)
Show SMILES Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1(C(=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccccc1)C(F)(F)F |c:20|
Show InChI InChI=1S/C27H23ClF3N3O3/c1-15-21(23(36)34(32-15)18-11-9-16(28)10-12-18)26(27(29,30)31)22-19(13-25(2,3)14-20(22)35)33(24(26)37)17-7-5-4-6-8-17/h4-12,32H,13-14H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation

J Med Chem 52: 3142-5 (2009)


Article DOI: 10.1021/jm900391x
BindingDB Entry DOI: 10.7270/Q20P0ZX6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524989
PNG
(CHEMBL4535072)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C19H19FN6O2S/c1-11-8-18(25-24-11)26-10-16(29(3,27)28)14-5-7-17(23-19(14)26)22-12(2)15-6-4-13(20)9-21-15/h4-10,12H,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524982
PNG
(CHEMBL4448434)
Show SMILES C[C@H](Nc1ccc2ccn(-c3cc(C)n[nH]3)c2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H17F2N5/c1-11-9-18(25-24-11)26-8-7-13-3-6-17(23-19(13)26)22-12(2)15-5-4-14(20)10-16(15)21/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/t12-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Mus musculus)		BDBM50299971
PNG
(4-Fluoro-N-{[(+)-(4S)-2-oxo-6-(1H-pyrazol-5-yl)-4-...)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@]1(OC(=O)Nc2ccc(cc12)-c1cc[nH]n1)C(F)(F)F |r|
Show InChI InChI=1S/C20H14F4N4O3/c21-13-4-1-11(2-5-13)17(29)25-10-19(20(22,23)24)14-9-12(15-7-8-26-28-15)3-6-16(14)27-18(30)31-19/h1-9H,10H2,(H,25,29)(H,26,28)(H,27,30)/t19-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay

J Med Chem 52: 7289-300 (2009)


Article DOI: 10.1021/jm900915x
BindingDB Entry DOI: 10.7270/Q2XK8FMB
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Homo sapiens (Human))		BDBM50249843
PNG
(3-[2-(4-cyanophenyl)-5-methyl-3-oxo-2,3-dihydro-1H...)
Show SMILES Cc1[nH]n(-c2ccc(cc2)C#N)c(=O)c1C1(C(=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccccc1)C(F)(F)F |c:21|
Show InChI InChI=1S/C28H23F3N4O3/c1-16-22(24(37)35(33-16)19-11-9-17(15-32)10-12-19)27(28(29,30)31)23-20(13-26(2,3)14-21(23)36)34(25(27)38)18-7-5-4-6-8-18/h4-12,33H,13-14H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation

J Med Chem 52: 3142-5 (2009)


Article DOI: 10.1021/jm900391x
BindingDB Entry DOI: 10.7270/Q20P0ZX6
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50267936
PNG
(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
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n/an/a 15n/an/an/an/an/an/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
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524985
PNG
(CHEMBL4460367)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C20H19F2N5O2S/c1-11-8-19(26-25-11)27-10-17(30(3,28)29)15-6-7-18(24-20(15)27)23-12(2)14-5-4-13(21)9-16(14)22/h4-10,12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524987
PNG
(CHEMBL4516801)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N(C)C)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H22FN7O/c1-12-9-19(27-26-12)29-11-16(21(30)28(3)4)15-6-8-18(25-20(15)29)24-13(2)17-7-5-14(22)10-23-17/h5-11,13H,1-4H3,(H,24,25)(H,26,27)/t13-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Homo sapiens (Human))		BDBM50249815
PNG
(3-[2-(4-methoxyphenyl)-5-methyl-3-oxo-2,3-dihydro-...)
Show SMILES COc1ccc(cc1)-n1[nH]c(C)c(c1=O)C1(C(=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccccc1)C(F)(F)F |c:21|
Show InChI InChI=1S/C28H26F3N3O4/c1-16-22(24(36)34(32-16)18-10-12-19(38-4)13-11-18)27(28(29,30)31)23-20(14-26(2,3)15-21(23)35)33(25(27)37)17-8-6-5-7-9-17/h5-13,32H,14-15H2,1-4H3
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n/an/a 17n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation

J Med Chem 52: 3142-5 (2009)


Article DOI: 10.1021/jm900391x
BindingDB Entry DOI: 10.7270/Q20P0ZX6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524976
PNG
(CHEMBL4435574)
Show SMILES CC(C)S(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12 |r|
Show InChI InChI=1S/C21H23FN6O2S/c1-12(2)31(29,30)18-11-28(20-9-13(3)26-27-20)21-16(18)6-8-19(25-21)24-14(4)17-7-5-15(22)10-23-17/h5-12,14H,1-4H3,(H,24,25)(H,26,27)/t14-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 3


(Mus musculus)		BDBM50299971
PNG
(4-Fluoro-N-{[(+)-(4S)-2-oxo-6-(1H-pyrazol-5-yl)-4-...)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@]1(OC(=O)Nc2ccc(cc12)-c1cc[nH]n1)C(F)(F)F |r|
Show InChI InChI=1S/C20H14F4N4O3/c21-13-4-1-11(2-5-13)17(29)25-10-19(20(22,23)24)14-9-12(15-7-8-26-28-15)3-6-16(14)27-18(30)31-19/h1-9H,10H2,(H,25,29)(H,26,28)(H,27,30)/t19-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse ELOVL3

J Med Chem 52: 7289-300 (2009)


Article DOI: 10.1021/jm900915x
BindingDB Entry DOI: 10.7270/Q2XK8FMB
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524986
PNG
(CHEMBL4516124)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(=O)(=O)C1COC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50267934
PNG
(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
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n/an/a 20n/an/an/an/an/an/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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50107528
PNG
(4-[4-(4-Fluoro-phenyl)-2-methyl-oxazol-5-yl]-benze...)
Show SMILES Cc1nc(c(o1)-c1ccc(cc1)S(N)(=O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C16H13FN2O3S/c1-10-19-15(11-2-6-13(17)7-3-11)16(22-10)12-4-8-14(9-5-12)23(18,20)21/h2-9H,1H3,(H2,18,20,21)
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n/an/a 20n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified Prostaglandin G/H synthase 2

J Med Chem 45: 1511-7 (2002)


BindingDB Entry DOI: 10.7270/Q2H995XZ
More data for this
Ligand-Target Pair
Elongation of very long chain fatty acids protein 6


(Mus musculus)		BDBM50299963
PNG
(4-Fluoro-N-{[(+)-2-oxo-6-(1H-pyrazol-4-yl)-4-(trif...)
Show SMILES Fc1ccc(cc1)C(=O)NCC1(OC(=O)Nc2ccc(cc12)-c1cn[nH]c1)C(F)(F)F
Show InChI InChI=1S/C20H14F4N4O3/c21-14-4-1-11(2-5-14)17(29)25-10-19(20(22,23)24)15-7-12(13-8-26-27-9-13)3-6-16(15)28-18(30)31-19/h1-9H,10H2,(H,25,29)(H,26,27)(H,28,30)
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n/an/a 20n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay

J Med Chem 52: 7289-300 (2009)


Article DOI: 10.1021/jm900915x
BindingDB Entry DOI: 10.7270/Q2XK8FMB
More data for this
Ligand-Target Pair
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