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Compile Data Set for Download or QSAR

Found 325 hits with Last Name = 'mahindroo' and Initial = 'n'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265158
PNG
(CHEMBL497992 | N-((trans)-4-((S)-1-amino-2-oxo-2-(...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(NS(=O)(=O)CC(F)(F)F)cc1)C(=O)N1CCCC1 |r,wU:5.8,wD:2.1,1.0,(13.27,5.92,;14.6,5.15,;14.6,3.61,;13.27,2.83,;13.27,1.28,;14.6,.51,;15.95,1.28,;15.95,2.83,;14.6,-1.03,;13.27,-1.79,;14.03,-3.13,;12.5,-.46,;11.93,-2.55,;10.6,-1.76,;9.26,-2.51,;9.25,-4.05,;7.91,-4.81,;7.89,-6.35,;6.35,-6.34,;9.43,-6.37,;7.88,-7.89,;6.54,-8.65,;5.2,-9.4,;7.3,-9.99,;5.78,-7.31,;10.58,-4.84,;11.91,-4.08,;15.93,5.92,;15.93,7.46,;17.27,5.15,;17.43,3.63,;18.93,3.31,;19.7,4.64,;18.67,5.79,)|
Show InChI InChI=1S/C20H29F3N4O5S2/c21-20(22,23)13-33(29,30)25-15-7-9-17(10-8-15)34(31,32)26-16-5-3-14(4-6-16)18(24)19(28)27-11-1-2-12-27/h7-10,14,16,18,25-26H,1-6,11-13,24H2/t14-,16-,18-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249185
PNG
(4-(4-cyclopropylquinazolin-2-ylamino)-N-(2,6-dimet...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(C3CC3)c3ccccc3n2)cc1
Show InChI InChI=1S/C26H24N4O/c1-16-6-5-7-17(2)23(16)29-25(31)19-12-14-20(15-13-19)27-26-28-22-9-4-3-8-21(22)24(30-26)18-10-11-18/h3-9,12-15,18H,10-11H2,1-2H3,(H,29,31)(H,27,28,30)
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n/an/a 2.80n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249186
PNG
(CHEMBL472802 | N-(2,6-dimethylphenyl)-4-(4-phenylp...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cccnc3n2)cc1
Show InChI InChI=1S/C28H23N5O/c1-18-8-6-9-19(2)24(18)31-27(34)21-13-15-22(16-14-21)30-28-32-25(20-10-4-3-5-11-20)23-12-7-17-29-26(23)33-28/h3-17H,1-2H3,(H,31,34)(H,29,30,32,33)
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n/an/a 3.60n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249184
PNG
(CHEMBL515093 | N-(1-methyl-1,2,3,4-tetrahydroquino...)
Show SMILES CN1CCCc2ccc(NC(=O)c3ccc(Nc4nc(-c5ccccc5)c5ccccc5n4)cc3)cc12
Show InChI InChI=1S/C31H27N5O/c1-36-19-7-10-21-13-18-25(20-28(21)36)32-30(37)23-14-16-24(17-15-23)33-31-34-27-12-6-5-11-26(27)29(35-31)22-8-3-2-4-9-22/h2-6,8-9,11-18,20H,7,10,19H2,1H3,(H,32,37)(H,33,34,35)
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n/an/a 5.80n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50148637
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-N2-(2-metho...)
Show SMILES COCCN(C)c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H19Cl2N5O/c1-22(5-6-23-2)15-20-13(11(8-18)14(19)21-15)10-4-3-9(16)7-12(10)17/h3-4,7H,5-6,8,18H2,1-2H3,(H2,19,20,21)
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n/an/a 9n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265159
PNG
(CHEMBL497993 | P-[(3S)-3-amino-2-oxopyrrolidin-1-y...)
Show SMILES N[C@H]1CCN(C1=O)P(N)(N)=O |r|
Show InChI InChI=1S/C4H11N4O2P/c5-3-1-2-8(4(3)9)11(6,7)10/h3H,1-2,5H2,(H4,6,7,10)/t3-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265160
PNG
(1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbon...)
Show SMILES NC(C1CCCCC1)C(=O)N1CCCC1C#N
Show InChI InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2
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n/an/a 12n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249488
PNG
(4-benzyl-N-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl...)
Show SMILES Cc1nn(c(C)c1C=NN1CCN(Cc2ccccc2)CC1)-c1ccccc1 |w:7.7|
Show InChI InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3
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n/an/a 20n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265161
PNG
(CHEMBL496960 | amino((S)-3-amino-2-oxopiperidin-1-...)
Show SMILES N[C@H]1CCCN(C1=O)P(N)(=O)NS(O)(=O)=O |r|
Show InChI InChI=1S/C5H13N4O5PS/c6-4-2-1-3-9(5(4)10)15(7,11)8-16(12,13)14/h4H,1-3,6H2,(H3,7,8,11)(H,12,13,14)/t4-,15?/m0/s1
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n/an/a 21n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265264
PNG
(CHEMBL522909 | N,N-diallyl-3-(bicyclo[2.2.1]heptan...)
Show SMILES C=CCN(CC=C)C(=O)n1cnc(n1)S(=O)(=O)C1CC2CCC1C2 |THB:14:17:20.21:23|
Show InChI InChI=1S/C16H22N4O3S/c1-3-7-19(8-4-2)16(21)20-11-17-15(18-20)24(22,23)14-10-12-5-6-13(14)9-12/h3-4,11-14H,1-2,5-10H2
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n/an/a 21n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50185944
PNG
(CHEMBL208472 | N-(1-(4-fluorophenyl)-3-(thiophen-2...)
Show SMILES Fc1ccc(cc1)-n1nc(cc1NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1cccs1
Show InChI InChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H
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n/an/a 23n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from PPARgamma by SPA


J Med Chem 49: 2703-12 (2006)


Article DOI: 10.1021/jm051129s
BindingDB Entry DOI: 10.7270/Q2736QHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265199
PNG
(CHEMBL495932 | amino((S)-3-amino-2-oxoazepan-1-yl)...)
Show SMILES N[C@H]1CCCCN(C1=O)P(N)(=O)NS(O)(=O)=O |r|
Show InChI InChI=1S/C6H15N4O5PS/c7-5-3-1-2-4-10(6(5)11)16(8,12)9-17(13,14)15/h5H,1-4,7H2,(H3,8,9,12)(H,13,14,15)/t5-,16?/m0/s1
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n/an/a 25n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249523
PNG
(CHEMBL514622 | N-(4-ethoxyphenyl)-4-(2-methylimida...)
Show SMILES CCOc1ccc(Nc2nc(cs2)-c2c(C)nc3ccccn23)cc1
Show InChI InChI=1S/C19H18N4OS/c1-3-24-15-9-7-14(8-10-15)21-19-22-16(12-25-19)18-13(2)20-17-6-4-5-11-23(17)18/h4-12H,3H2,1-2H3,(H,21,22)
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n/an/a 30n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249489
PNG
(CHEMBL514344 | N-(3-(1H-Benzo[d]imidazol-2-yl)-4-c...)
Show SMILES CCOc1cc(cc(OCC)c1OCC)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C26H26ClN3O4/c1-4-32-22-13-16(14-23(33-5-2)24(22)34-6-3)26(31)28-17-11-12-19(27)18(15-17)25-29-20-9-7-8-10-21(20)30-25/h7-15H,4-6H2,1-3H3,(H,28,31)(H,29,30)
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n/an/a 30n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265200
PNG
((2S)-2-amino-1-((S)-3-fluoropyrrolidin-1-yl)-2-(2-...)
Show SMILES Cc1nc2CCC(Cc2s1)[C@H](N)C(=O)N1CC[C@H](F)C1 |r|
Show InChI InChI=1S/C14H20FN3OS/c1-8-17-11-3-2-9(6-12(11)20-8)13(16)14(19)18-5-4-10(15)7-18/h9-10,13H,2-7,16H2,1H3/t9?,10-,13-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265080
PNG
((S)-1-(2-amino-4-(isoindolin-2-yl)-4-oxobut-2-enoy...)
Show SMILES N=C(CC(=O)N1Cc2ccccc2C1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C17H18N4O2/c18-9-14-6-3-7-21(14)17(23)15(19)8-16(22)20-10-12-4-1-2-5-13(12)11-20/h1-2,4-5,14,19H,3,6-8,10-11H2/t14-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50181911
PNG
((5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2cc(ccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
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n/an/a 50n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265201
PNG
((S)-1-(2-((S)-1-(2-methyl-1H-indol-1-yl)propan-2-y...)
Show SMILES C[C@@H](Cn1c(C)cc2ccccc12)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C19H24N4O/c1-14(21-12-19(24)22-9-5-7-17(22)11-20)13-23-15(2)10-16-6-3-4-8-18(16)23/h3-4,6,8,10,14,17,21H,5,7,9,12-13H2,1-2H3/t14-,17-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50140541
PNG
((S)-2-Amino-2-cyclohexyl-1-(3,3-difluoro-pyrrolidi...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C12H20F2N2O/c13-12(14)6-7-16(8-12)11(17)10(15)9-4-2-1-3-5-9/h9-10H,1-8,15H2/t10-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 92n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 92n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50179236
PNG
(2-(5-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
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n/an/a 96n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]L-783,483 from human PPAR delta by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249556
PNG
(CHEMBL511979 | N-(5-chloro-2-methoxyphenyl)-4-(pyr...)
Show SMILES COc1ccc(Cl)cc1Nc1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C15H12ClN3OS/c1-20-14-5-4-11(16)7-12(14)18-15-19-13(9-21-15)10-3-2-6-17-8-10/h2-9H,1H3,(H,18,19)
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n/an/a 100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249555
PNG
(4-(pyridin-2-yl)-N-p-tolylthiazol-2-amine | CHEMBL...)
Show SMILES Cc1ccc(Nc2nc(cs2)-c2ccccn2)cc1
Show InChI InChI=1S/C15H13N3S/c1-11-5-7-12(8-6-11)17-15-18-14(10-19-15)13-4-2-3-9-16-13/h2-10H,1H3,(H,17,18)
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n/an/a 100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249553
PNG
(CHEMBL511978 | N-(4-(2-methylimidazo[1,2-a]pyridin...)
Show SMILES Cc1nc2ccccn2c1-c1csc(NC(=O)c2ccc3ccccc3c2)n1
Show InChI InChI=1S/C22H16N4OS/c1-14-20(26-11-5-4-8-19(26)23-14)18-13-28-22(24-18)25-21(27)17-10-9-15-6-2-3-7-16(15)12-17/h2-13H,1H3,(H,24,25,27)
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n/an/a 100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50474621
PNG
(CHEMBL8953)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)c1cc(Cl)ccc1N
Show InChI InChI=1S/C16H16ClNO4/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-8-10(17)4-5-12(11)18/h4-8H,18H2,1-3H3
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n/an/a 100n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibitory concentration required against MAP-rich tubulin polymerization


J Med Chem 47: 2897-905 (2004)


Article DOI: 10.1021/jm0305974
BindingDB Entry DOI: 10.7270/Q2RV0RGF
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249517
PNG
(6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylth...)
Show SMILES COc1ccc(cc1)-c1cc(nc(SCC(C)=O)c1C#N)C1CC1
Show InChI InChI=1S/C19H18N2O2S/c1-12(22)11-24-19-17(10-20)16(9-18(21-19)14-3-4-14)13-5-7-15(23-2)8-6-13/h5-9,14H,3-4,11H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens (Human))
BDBM50249519
PNG
(CHEMBL480889 | N-((3S,5S)-1-(benzo[d][1,3]dioxol-5...)
Show SMILES COc1cccc(CN([C@H]2C[C@H](N(Cc3ccc4OCOc4c3)C2)C(=O)N2CCNCC2)C(=O)CC(C)(C)C)c1 |r|
Show InChI InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3/t24-,26-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cells by luciferase reporter gene assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249554
PNG
(1-(3-(4-phenylthiazol-2-ylamino)phenyl)ethanone | ...)
Show SMILES CC(=O)c1cccc(Nc2nc(cs2)-c2ccccc2)c1
Show InChI InChI=1S/C17H14N2OS/c1-12(20)14-8-5-9-15(10-14)18-17-19-16(11-21-17)13-6-3-2-4-7-13/h2-11H,1H3,(H,18,19)
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n/an/a 100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50179235
PNG
(2-{5-[4-(7-propyl-3-trifluoromethylbenzo[d]isoxazo...)
Show SMILES CCCc1c(OCCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C25H25F3N2O5/c1-2-5-18-21(9-7-19-23(18)35-29-24(19)25(26,27)28)34-13-4-3-12-33-17-6-8-20-16(14-17)10-11-30(20)15-22(31)32/h6-11,14H,2-5,12-13,15H2,1H3,(H,31,32)
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n/an/a 105n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50241053
PNG
((S)-2-amino-2-cyclohexyl-1-(3,3,4,4-tetrafluoropyr...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CC(F)(F)C(F)(F)C1 |r|
Show InChI InChI=1S/C12H18F4N2O/c13-11(14)6-18(7-12(11,15)16)10(19)9(17)8-4-2-1-3-5-8/h8-9H,1-7,17H2/t9-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50181911
PNG
((5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2cc(ccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
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n/an/a 113n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]L-783,483 from human PPAR alpha by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50181902
PNG
(2-(6-(3-(4-(4-fluorobenzoyl)phenoxy)propoxy)-1H-in...)
Show SMILES OC(=O)Cn1ccc2ccc(OCCCOc3ccc(cc3)C(=O)c3ccc(F)cc3)cc12
Show InChI InChI=1S/C26H22FNO5/c27-21-7-2-19(3-8-21)26(31)20-5-9-22(10-6-20)32-14-1-15-33-23-11-4-18-12-13-28(17-25(29)30)24(18)16-23/h2-13,16H,1,14-15,17H2,(H,29,30)
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n/an/a 116n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]L-783,483 from human PPAR alpha by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50179229
PNG
(2-{5-[3-(3-phenyl-7-propylbenzo[d]isoxazol-6-yloxy...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C29H28N2O5/c1-2-7-23-26(13-11-24-28(30-36-29(23)24)20-8-4-3-5-9-20)35-17-6-16-34-22-10-12-25-21(18-22)14-15-31(25)19-27(32)33/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,32,33)
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n/an/a 120n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50179225
PNG
(2-{4-[3-(3-phenyl-7-propylbenzo[d]isoxazol-6-yloxy...)
Show SMILES CCCc1c(OCCCOc2cccc3n(CC(O)=O)ccc23)ccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C29H28N2O5/c1-2-8-22-26(14-13-23-28(30-36-29(22)23)20-9-4-3-5-10-20)35-18-7-17-34-25-12-6-11-24-21(25)15-16-31(24)19-27(32)33/h3-6,9-16H,2,7-8,17-19H2,1H3,(H,32,33)
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n/an/a 127n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50181903
PNG
(2-(5-(3-(4-(4-fluorobenzoyl)-2-propylphenoxy)propo...)
Show SMILES CCCc1cc(ccc1OCCCOc1ccc2n(CC(O)=O)ccc2c1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C29H28FNO5/c1-2-4-22-17-23(29(34)20-5-8-24(30)9-6-20)7-12-27(22)36-16-3-15-35-25-10-11-26-21(18-25)13-14-31(26)19-28(32)33/h5-14,17-18H,2-4,15-16,19H2,1H3,(H,32,33)
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n/an/a 129n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50179236
PNG
(2-(5-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
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n/an/a 152n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50179236
PNG
(2-(5-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxa...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
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n/an/a 152n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 48: 8194-208 (2005)


Article DOI: 10.1021/jm0506930
BindingDB Entry DOI: 10.7270/Q2R78DS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265202
PNG
((2S)-2-amino-2-cyclohexyl-1-(3-fluoropyrrolidin-1-...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC(F)C1 |r|
Show InChI InChI=1S/C12H21FN2O/c13-10-6-7-15(8-10)12(16)11(14)9-4-2-1-3-5-9/h9-11H,1-8,14H2/t10?,11-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50185942
PNG
((N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-...)
Show SMILES Fc1ccc(cc1)-n1nc(cc1NS(=O)(=O)c1ccc(s1)-c1cc(on1)C(F)(F)F)-c1cccs1
Show InChI InChI=1S/C21H12F4N4O3S3/c22-12-3-5-13(6-4-12)29-19(11-14(26-29)16-2-1-9-33-16)28-35(30,31)20-8-7-17(34-20)15-10-18(32-27-15)21(23,24)25/h1-11,28H
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n/an/a 175n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from PPARgamma by SPA


J Med Chem 49: 2703-12 (2006)


Article DOI: 10.1021/jm051129s
BindingDB Entry DOI: 10.7270/Q2736QHH
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50249518
PNG
((E)-3-(4-(5-pentylpyridin-2-yl)phenyl)-1-(piperidi...)
Show SMILES CCCCCc1ccc(nc1)-c1ccc(\C=C\C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C24H30N2O/c1-2-3-5-8-21-11-15-23(25-19-21)22-13-9-20(10-14-22)12-16-24(27)26-17-6-4-7-18-26/h9-16,19H,2-8,17-18H2,1H3/b16-12+
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n/an/a 200n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay


J Med Chem 52: 3829-45 (2009)


Article DOI: 10.1021/jm801420y
BindingDB Entry DOI: 10.7270/Q22N536M
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50181913
PNG
(2-(5-(3-(4-(4-fluorobenzoyl)phenoxy)propoxy)-1H-in...)
Show SMILES OC(=O)Cn1ccc2cc(OCCCOc3ccc(cc3)C(=O)c3ccc(F)cc3)ccc12
Show InChI InChI=1S/C26H22FNO5/c27-21-6-2-18(3-7-21)26(31)19-4-8-22(9-5-19)32-14-1-15-33-23-10-11-24-20(16-23)12-13-28(24)17-25(29)30/h2-13,16H,1,14-15,17H2,(H,29,30)
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n/an/a 213n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50181911
PNG
((5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}...)
Show SMILES CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc2cc(ccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
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n/an/a 223n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]L-783,483 from human PPAR delta by SPA assay


J Med Chem 49: 1212-6 (2006)


Article DOI: 10.1021/jm0510373
BindingDB Entry DOI: 10.7270/Q2QV3M3P
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265262
PNG
(3-(aminomethyl)-2-isobutyl-4-phenylisoquinolin-1(2...)
Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2ccccc2c1=O
Show InChI InChI=1S/C20H22N2O/c1-14(2)13-22-18(12-21)19(15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(22)23/h3-11,14H,12-13,21H2,1-2H3
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n/an/a 250n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 expressed in baculovirus system


Eur J Med Chem 43: 1603-11 (2008)


Article DOI: 10.1016/j.ejmech.2007.11.014
BindingDB Entry DOI: 10.7270/Q2V69JCD
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50474611
PNG
(CHEMBL99988)
Show SMILES COc1ccc(cc1N)C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C17H19NO5/c1-20-13-6-5-10(7-12(13)18)16(19)11-8-14(21-2)17(23-4)15(9-11)22-3/h5-9H,18H2,1-4H3
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n/an/a 300n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibitory concentration required against MAP-rich tubulin polymerization


J Med Chem 47: 2897-905 (2004)


Article DOI: 10.1021/jm0305974
BindingDB Entry DOI: 10.7270/Q2RV0RGF
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50147362
PNG
(CHEMBL330407 | ST-3100)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1N
Show InChI InChI=1S/C18H21NO4/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,19H2,1-4H3/b6-5-
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n/an/a 300n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibitory concentration required against MAP-rich tubulin polymerization


J Med Chem 47: 2897-905 (2004)


Article DOI: 10.1021/jm0305974
BindingDB Entry DOI: 10.7270/Q2RV0RGF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11292
PNG
(1,5-dichloro-2-{[2,6-dinitro-4-(trifluoromethyl)be...)
Show SMILES Cc1cc(c(Cl)cc1Cl)S(=O)(=O)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
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n/an/a 300n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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