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PubMed code 24900284

Compile data set for download or QSAR
Found 129 hits of Enzyme Inhibition Constant Data   
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
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384475
PNG
(CHEMBL2036225)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C23H20FN5O3S/c1-33(31,32)21-9-7-17(8-10-21)15-29(22(30)11-16-5-3-2-4-6-16)20-13-18(12-19(24)14-20)23-25-27-28-26-23/h2-10,12-14H,11,15H2,1H3,(H,25,26,27,28)
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0.900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384482
PNG
(CHEMBL2036207)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H22FN5O3/c1-2-3-4-20(28)27(13-14-5-6-18-19(9-14)30-8-7-29-18)17-11-15(10-16(22)12-17)21-23-25-26-24-21/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384515
PNG
(CHEMBL2036224)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)c2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C22H18FN5O3S/c1-32(30,31)20-9-7-15(8-10-20)14-28(22(29)16-5-3-2-4-6-16)19-12-17(11-18(23)13-19)21-24-26-27-25-21/h2-13H,14H2,1H3,(H,24,25,26,27)
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384465
PNG
(CHEMBL2036211)
Show SMILES CCCCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O/c1-2-3-4-18(30)29(12-13-5-7-15(8-6-13)20(22,23)24)17-10-14(9-16(21)11-17)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384516
PNG
(CHEMBL2036226)
Show SMILES Cc1ccc(CCC(=O)N(Cc2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C25H24FN5O3S/c1-17-3-5-18(6-4-17)9-12-24(32)31(16-19-7-10-23(11-8-19)35(2,33)34)22-14-20(13-21(26)15-22)25-27-29-30-28-25/h3-8,10-11,13-15H,9,12,16H2,1-2H3,(H,27,28,29,30)
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384495
PNG
(CHEMBL2036025)
Show SMILES CCCCC(=O)N(Cc1cccc(OC)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-3-4-8-19(27)26(13-14-6-5-7-18(9-14)28-2)17-11-15(10-16(21)12-17)20-22-24-25-23-20/h5-7,9-12H,3-4,8,13H2,1-2H3,(H,22,23,24,25)
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384497
PNG
(CHEMBL2036028)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-3-4-5-19(27)26(13-14-6-8-18(28-2)9-7-14)17-11-15(10-16(21)12-17)20-22-24-25-23-20/h6-12H,3-5,13H2,1-2H3,(H,22,23,24,25)
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384472
PNG
(CHEMBL2036220)
Show SMILES CCC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O3S/c1-3-17(25)24(11-12-4-6-16(7-5-12)28(2,26)27)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384473
PNG
(CHEMBL2036222)
Show SMILES CC(C)CC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O3S/c1-13(2)8-19(27)26(12-14-4-6-18(7-5-14)30(3,28)29)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,23,24,25)
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384487
PNG
(CHEMBL2036016)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cc(ccc1F)-c1nnn[nH]1
Show InChI InChI=1S/C21H22FN5O3/c1-2-3-4-20(28)27(13-14-5-8-18-19(11-14)30-10-9-29-18)17-12-15(6-7-16(17)22)21-23-25-26-24-21/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,24,25,26)
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3.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384484
PNG
(CHEMBL2036029)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22ClN5O2/c1-3-4-5-19(27)26(13-14-6-8-18(28-2)9-7-14)17-11-15(10-16(21)12-17)20-22-24-25-23-20/h6-12H,3-5,13H2,1-2H3,(H,22,23,24,25)
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3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384478
PNG
(CHEMBL2036228)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)c2cccnc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H17FN6O3S/c1-32(30,31)19-6-4-14(5-7-19)13-28(21(29)15-3-2-8-23-12-15)18-10-16(9-17(22)11-18)20-24-26-27-25-20/h2-12H,13H2,1H3,(H,24,25,26,27)
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384466
PNG
(CHEMBL2036212)
Show SMILES CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-7-18(30)29(12-13-5-4-6-17(8-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h4-6,8-11H,2-3,7,12H2,1H3,(H,25,26,27,28)
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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384508
PNG
(CHEMBL2036206)
Show SMILES CCCC(=O)N(Cc1ccc2OCCOc2c1)c1cc(ccc1F)-c1nnn[nH]1
Show InChI InChI=1S/C20H20FN5O3/c1-2-3-19(27)26(12-13-4-7-17-18(10-13)29-9-8-28-17)16-11-14(5-6-15(16)21)20-22-24-25-23-20/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,22,23,24,25)
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4.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384511
PNG
(CHEMBL2036216)
Show SMILES CCC(=O)N(Cc1ccc(cc1)S(=O)(=O)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O3S/c1-2-16(28)27(14-8-12(7-13(19)9-14)17-23-25-26-24-17)10-11-3-5-15(6-4-11)31(29,30)18(20,21)22/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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5.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384474
PNG
(CHEMBL2036223)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H22FN5O3S/c1-31(29,30)19-8-6-14(7-9-19)13-27(21(28)15-4-2-3-5-15)18-11-16(10-17(22)12-18)20-23-25-26-24-20/h6-12,15H,2-5,13H2,1H3,(H,23,24,25,26)
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5.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384507
PNG
(CHEMBL2036205)
Show SMILES CC(C)CC(=O)N(Cc1ccc2OCCOc2c1)c1cc(ccc1F)-c1nnn[nH]1
Show InChI InChI=1S/C21H22FN5O3/c1-13(2)9-20(28)27(12-14-3-6-18-19(10-14)30-8-7-29-18)17-11-15(4-5-16(17)22)21-23-25-26-24-21/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,23,24,25,26)
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5.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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5.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384470
PNG
(CHEMBL2036030)
Show SMILES CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-4-19(27)26(12-14-6-5-7-18(8-14)28-13(2)3)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h5-11,13H,4,12H2,1-3H3,(H,22,23,24,25)
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6.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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6.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384471
PNG
(CHEMBL2036203)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H23N5O3/c1-2-3-7-20(27)26(14-15-8-9-18-19(12-15)29-11-10-28-18)17-6-4-5-16(13-17)21-22-24-25-23-21/h4-6,8-9,12-13H,2-3,7,10-11,14H2,1H3,(H,22,23,24,25)
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384502
PNG
(CHEMBL2036036)
Show SMILES CCCCC(=O)N(Cc1cc2ccccc2o1)c1cc(ccc1F)-c1nnn[nH]1
Show InChI InChI=1S/C21H20FN5O2/c1-2-3-8-20(28)27(13-16-11-14-6-4-5-7-19(14)29-16)18-12-15(9-10-17(18)22)21-23-25-26-24-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,23,24,25,26)
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7.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384496
PNG
(CHEMBL2036027)
Show SMILES CCC(=O)N(Cc1ccc(OC)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O2/c1-3-17(25)24(11-12-4-6-16(26-2)7-5-12)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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7.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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7.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384483
PNG
(CHEMBL2036026)
Show SMILES CCC(=O)N(Cc1cccc(OC)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O2/c1-3-17(25)24(11-12-5-4-6-16(7-12)26-2)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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8.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384486
PNG
(CHEMBL2036015)
Show SMILES CCCCC(=O)N(Cc1cccc(c1)C#C)c1cc(ccc1F)-c1nnn[nH]1
Show InChI InChI=1S/C21H20FN5O/c1-3-5-9-20(28)27(14-16-8-6-7-15(4-2)12-16)19-13-17(10-11-18(19)22)21-23-25-26-24-21/h2,6-8,10-13H,3,5,9,14H2,1H3,(H,23,24,25,26)
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384506
PNG
(CHEMBL2036204)
Show SMILES CCC(=O)N(Cc1ccc2OCCOc2c1)c1cc(ccc1F)-c1nnn[nH]1
Show InChI InChI=1S/C19H18FN5O3/c1-2-18(26)25(11-12-3-6-16-17(9-12)28-8-7-27-16)15-10-13(4-5-14(15)20)19-21-23-24-22-19/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,22,23,24)
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384505
PNG
(CHEMBL2036202)
Show SMILES CCCC(=O)N(Cc1ccc2OCCOc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H21N5O3/c1-2-4-19(26)25(13-14-7-8-17-18(11-14)28-10-9-27-17)16-6-3-5-15(12-16)20-21-23-24-22-20/h3,5-8,11-12H,2,4,9-10,13H2,1H3,(H,21,22,23,24)
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384479
PNG
(CHEMBL2036229)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)c2ccncc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H17FN6O3S/c1-32(30,31)19-4-2-14(3-5-19)13-28(21(29)15-6-8-23-9-7-15)18-11-16(10-17(22)12-18)20-24-26-27-25-20/h2-12H,13H2,1H3,(H,24,25,26,27)
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384514
PNG
(CHEMBL2036221)
Show SMILES CC(C)C(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C19H20FN5O3S/c1-12(2)19(26)25(11-13-4-6-17(7-5-13)29(3,27)28)16-9-14(8-15(20)10-16)18-21-23-24-22-18/h4-10,12H,11H2,1-3H3,(H,21,22,23,24)
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384517
PNG
(CHEMBL2036035)
Show SMILES CCCCC(=O)N(Cc1ccc2ccccc2c1)c1cc(ccc1F)-c1nnn[nH]1
Show InChI InChI=1S/C23H22FN5O/c1-2-3-8-22(30)29(15-16-9-10-17-6-4-5-7-18(17)13-16)21-14-19(11-12-20(21)24)23-25-27-28-26-23/h4-7,9-14H,2-3,8,15H2,1H3,(H,25,26,27,28)
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384461
PNG
(CHEMBL2036215)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19ClF3N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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19n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384512
PNG
(CHEMBL2036218)
Show SMILES CCC(=O)N(Cc1ccc(O)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O2/c1-2-16(25)23(10-11-3-5-15(24)6-4-11)14-8-12(7-13(18)9-14)17-19-21-22-20-17/h3-9,24H,2,10H2,1H3,(H,19,20,21,22)
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22n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384476
PNG
(CHEMBL2036217)
Show SMILES CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O2/c1-2-16(25)23(10-11-4-3-5-15(24)6-11)14-8-12(7-13(18)9-14)17-19-21-22-20-17/h3-9,24H,2,10H2,1H3,(H,19,20,21,22)
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26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384477
PNG
(CHEMBL2036227)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)C2CCOCC2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H22FN5O4S/c1-32(29,30)19-4-2-14(3-5-19)13-27(21(28)15-6-8-31-9-7-15)18-11-16(10-17(22)12-18)20-23-25-26-24-20/h2-5,10-12,15H,6-9,13H2,1H3,(H,23,24,25,26)
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28n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384488
PNG
(CHEMBL2036018)
Show SMILES CCCCC(=O)N(Cc1ccc2ccccc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C23H23N5O/c1-2-3-11-22(29)28(16-17-12-13-18-7-4-5-8-19(18)14-17)21-10-6-9-20(15-21)23-24-26-27-25-23/h4-10,12-15H,2-3,11,16H2,1H3,(H,24,25,26,27)
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384504
PNG
(CHEMBL2036201)
Show SMILES CCC(=O)N(Cc1ccc2OCCOc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C19H19N5O3/c1-2-18(25)24(12-13-6-7-16-17(10-13)27-9-8-26-16)15-5-3-4-14(11-15)19-20-22-23-21-19/h3-7,10-11H,2,8-9,12H2,1H3,(H,20,21,22,23)
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384494
PNG
(CHEMBL2036024)
Show SMILES CCCCC(=O)N(Cc1cccc(OC)c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H23N5O2/c1-3-4-11-19(26)25(14-15-7-5-10-18(12-15)27-2)17-9-6-8-16(13-17)20-21-23-24-22-20/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,21,22,23,24)
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44n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384509
PNG
(CHEMBL2036198)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cc(-c2nnn[nH]2)c(F)cc1F
Show InChI InChI=1S/C21H21F2N5O3/c1-2-3-4-20(29)28(12-13-5-6-18-19(9-13)31-8-7-30-18)17-10-14(15(22)11-16(17)23)21-24-26-27-25-21/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,24,25,26,27)
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45n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384469
PNG
(CHEMBL2036017)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H23N5O2/c1-3-4-8-19(26)25(14-15-9-11-18(27-2)12-10-15)17-7-5-6-16(13-17)20-21-23-24-22-20/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,21,22,23,24)
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384503
PNG
(CHEMBL2036200)
Show SMILES CCC(=O)N(Cc1ccc2ccccc2n1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H17FN6O/c1-2-19(28)27(12-16-8-7-13-5-3-4-6-18(13)22-16)17-10-14(9-15(21)11-17)20-23-25-26-24-20/h3-11H,2,12H2,1H3,(H,23,24,25,26)
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56n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384513
PNG
(CHEMBL2036219)
Show SMILES CCC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H19N5O3S/c1-3-17(24)23(12-13-7-9-16(10-8-13)27(2,25)26)15-6-4-5-14(11-15)18-19-21-22-20-18/h4-11H,3,12H2,1-2H3,(H,19,20,21,22)
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69n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384463
PNG
(CHEMBL2036209)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-6-8-14(9-7-12)18(19,20)21)15-5-3-4-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384510
PNG
(CHEMBL2036199)
Show SMILES CCC(=O)N(Cc1ccc2OCOc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H17N5O3/c1-2-17(24)23(10-12-6-7-15-16(8-12)26-11-25-15)14-5-3-4-13(9-14)18-19-21-22-20-18/h3-9H,2,10-11H2,1H3,(H,19,20,21,22)
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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384485
PNG
(CHEMBL2036014)
Show SMILES CC(=O)N(Cc1cccc(c1)C#C)c1cc(ccc1F)-c1nnn[nH]1
Show InChI InChI=1S/C18H14FN5O/c1-3-13-5-4-6-14(9-13)11-24(12(2)25)17-10-15(7-8-16(17)19)18-20-22-23-21-18/h1,4-10H,11H2,2H3,(H,20,21,22,23)
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140n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384493
PNG
(CHEMBL2036023)
Show SMILES CCC(=O)N(Cc1ccc(OC)cc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H19N5O2/c1-3-17(24)23(12-13-7-9-16(25-2)10-8-13)15-6-4-5-14(11-15)18-19-21-22-20-18/h4-11H,3,12H2,1-2H3,(H,19,20,21,22)
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220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384462
PNG
(CHEMBL2036208)
Show SMILES CCC(=O)N(Cc1cccc(c1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-5-3-7-14(9-12)18(19,20)21)15-8-4-6-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384489
PNG
(CHEMBL2036019)
Show SMILES CCCCC(=O)N(Cc1ccc2cnccc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C22H22N6O/c1-2-3-7-21(29)28(15-16-8-9-19-14-23-11-10-17(19)12-16)20-6-4-5-18(13-20)22-24-26-27-25-22/h4-6,8-14H,2-3,7,15H2,1H3,(H,24,25,26,27)
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330n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384492
PNG
(CHEMBL2036022)
Show SMILES CCC(=O)N(Cc1cccc(OC)c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H19N5O2/c1-3-17(24)23(12-13-6-4-9-16(10-13)25-2)15-8-5-7-14(11-15)18-19-21-22-20-18/h4-11H,3,12H2,1-2H3,(H,19,20,21,22)
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360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384501
PNG
(CHEMBL2036034)
Show SMILES CCC(=O)N(Cc1cccc(C)c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H19N5O/c1-3-17(24)23(12-14-7-4-6-13(2)10-14)16-9-5-8-15(11-16)18-19-21-22-20-18/h4-11H,3,12H2,1-2H3,(H,19,20,21,22)
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580n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384490
PNG
(CHEMBL2036020)
Show SMILES CCCCC(=O)N(Cc1cccs1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H19N5OS/c1-2-3-9-16(23)22(12-15-8-5-10-24-15)14-7-4-6-13(11-14)17-18-20-21-19-17/h4-8,10-11H,2-3,9,12H2,1H3,(H,18,19,20,21)
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620n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384498
PNG
(CHEMBL2036031)
Show SMILES CCC(=O)N(Cc1ccccc1F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O/c1-2-16(24)23(11-13-6-3-4-9-15(13)18)14-8-5-7-12(10-14)17-19-21-22-20-17/h3-10H,2,11H2,1H3,(H,19,20,21,22)
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950n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384500
PNG
(CHEMBL2036033)
Show SMILES CCC(=O)N(Cc1ccc(F)cc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O/c1-2-16(24)23(11-12-6-8-14(18)9-7-12)15-5-3-4-13(10-15)17-19-21-22-20-17/h3-10H,2,11H2,1H3,(H,19,20,21,22)
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1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384499
PNG
(CHEMBL2036032)
Show SMILES CCC(=O)N(Cc1cccc(F)c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O/c1-2-16(24)23(11-12-5-3-7-14(18)9-12)15-8-4-6-13(10-15)17-19-21-22-20-17/h3-10H,2,11H2,1H3,(H,19,20,21,22)
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384491
PNG
(CHEMBL2036021)
Show SMILES CCC(=O)N(Cc1ccccc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H17N5O/c1-2-16(23)22(12-13-7-4-3-5-8-13)15-10-6-9-14(11-15)17-18-20-21-19-17/h3-11H,2,12H2,1H3,(H,18,19,20,21)
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1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384480
PNG
(CHEMBL2036230)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cccc(CC(O)=O)c1
Show InChI InChI=1S/C22H25NO5/c1-2-3-7-21(24)23(18-6-4-5-16(12-18)14-22(25)26)15-17-8-9-19-20(13-17)28-11-10-27-19/h4-6,8-9,12-13H,2-3,7,10-11,14-15H2,1H3,(H,25,26)
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4.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384481
PNG
(CHEMBL2036231)
Show SMILES CCCCC(=O)N(Cc1cccc(OC)c1)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C20H23NO4/c1-3-4-11-19(22)21(14-15-7-5-10-18(12-15)25-2)17-9-6-8-16(13-17)20(23)24/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,24)
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8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384482
PNG
(CHEMBL2036207)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H22FN5O3/c1-2-3-4-20(28)27(13-14-5-6-18-19(9-14)30-8-7-29-18)17-11-15(10-16(22)12-17)21-23-25-26-24-21/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,23,24,25,26)
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n/an/a 2.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384475
PNG
(CHEMBL2036225)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C23H20FN5O3S/c1-33(31,32)21-9-7-17(8-10-21)15-29(22(30)11-16-5-3-2-4-6-16)20-13-18(12-19(24)14-20)23-25-27-28-26-23/h2-10,12-14H,11,15H2,1H3,(H,25,26,27,28)
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n/an/a 3.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384484
PNG
(CHEMBL2036029)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22ClN5O2/c1-3-4-5-19(27)26(13-14-6-8-18(28-2)9-7-14)17-11-15(10-16(21)12-17)20-22-24-25-23-20/h6-12H,3-5,13H2,1-2H3,(H,22,23,24,25)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384461
PNG
(CHEMBL2036215)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19ClF3N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384482
PNG
(CHEMBL2036207)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H22FN5O3/c1-2-3-4-20(28)27(13-14-5-6-18-19(9-14)30-8-7-29-18)17-11-15(10-16(22)12-17)21-23-25-26-24-21/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,23,24,25,26)
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change incubated for 20 mins prior...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384473
PNG
(CHEMBL2036222)
Show SMILES CC(C)CC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O3S/c1-13(2)8-19(27)26(12-14-4-6-18(7-5-14)30(3,28)29)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 46n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384475
PNG
(CHEMBL2036225)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C23H20FN5O3S/c1-33(31,32)21-9-7-17(8-10-21)15-29(22(30)11-16-5-3-2-4-6-16)20-13-18(12-19(24)14-20)23-25-27-28-26-23/h2-10,12-14H,11,15H2,1H3,(H,25,26,27,28)
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 51n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384472
PNG
(CHEMBL2036220)
Show SMILES CCC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O3S/c1-3-17(25)24(11-12-4-6-16(7-5-12)28(2,26)27)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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n/an/a 54n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384474
PNG
(CHEMBL2036223)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H22FN5O3S/c1-31(29,30)19-8-6-14(7-9-19)13-27(21(28)15-4-2-3-5-15)18-11-16(10-17(22)12-18)20-23-25-26-24-20/h6-12,15H,2-5,13H2,1H3,(H,23,24,25,26)
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n/an/a 57n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384483
PNG
(CHEMBL2036026)
Show SMILES CCC(=O)N(Cc1cccc(OC)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O2/c1-3-17(25)24(11-12-5-4-6-16(7-12)26-2)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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n/an/a 64n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384473
PNG
(CHEMBL2036222)
Show SMILES CC(C)CC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O3S/c1-13(2)8-19(27)26(12-14-4-6-18(7-5-14)30(3,28)29)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 79n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384476
PNG
(CHEMBL2036217)
Show SMILES CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O2/c1-2-16(25)23(10-11-4-3-5-15(24)6-11)14-8-12(7-13(18)9-14)17-19-21-22-20-17/h3-9,24H,2,10H2,1H3,(H,19,20,21,22)
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n/an/a 85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 min...


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 86n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384472
PNG
(CHEMBL2036220)
Show SMILES CCC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O3S/c1-3-17(25)24(11-12-4-6-16(7-5-12)28(2,26)27)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384475
PNG
(CHEMBL2036225)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C23H20FN5O3S/c1-33(31,32)21-9-7-17(8-10-21)15-29(22(30)11-16-5-3-2-4-6-16)20-13-18(12-19(24)14-20)23-25-27-28-26-23/h2-10,12-14H,11,15H2,1H3,(H,25,26,27,28)
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n/an/a 170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384474
PNG
(CHEMBL2036223)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H22FN5O3S/c1-31(29,30)19-8-6-14(7-9-19)13-27(21(28)15-4-2-3-5-15)18-11-16(10-17(22)12-18)20-23-25-26-24-20/h6-12,15H,2-5,13H2,1H3,(H,23,24,25,26)
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n/an/a 220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384469
PNG
(CHEMBL2036017)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H23N5O2/c1-3-4-8-19(26)25(14-15-9-11-18(27-2)12-10-15)17-7-5-6-16(13-17)20-21-23-24-22-20/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,21,22,23,24)
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384475
PNG
(CHEMBL2036225)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C23H20FN5O3S/c1-33(31,32)21-9-7-17(8-10-21)15-29(22(30)11-16-5-3-2-4-6-16)20-13-18(12-19(24)14-20)23-25-27-28-26-23/h2-10,12-14H,11,15H2,1H3,(H,25,26,27,28)
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n/an/a 290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384469
PNG
(CHEMBL2036017)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H23N5O2/c1-3-4-8-19(26)25(14-15-9-11-18(27-2)12-10-15)17-7-5-6-16(13-17)20-21-23-24-22-20/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,21,22,23,24)
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n/an/a 320n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384470
PNG
(CHEMBL2036030)
Show SMILES CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-4-19(27)26(12-14-6-5-7-18(8-14)28-13(2)3)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h5-11,13H,4,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 340n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384470
PNG
(CHEMBL2036030)
Show SMILES CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-4-19(27)26(12-14-6-5-7-18(8-14)28-13(2)3)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h5-11,13H,4,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 470n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384471
PNG
(CHEMBL2036203)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H23N5O3/c1-2-3-7-20(27)26(14-15-8-9-18-19(12-15)29-11-10-28-18)17-6-4-5-16(13-17)21-22-24-25-23-21/h4-6,8-9,12-13H,2-3,7,10-11,14H2,1H3,(H,22,23,24,25)
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n/an/a 570n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384471
PNG
(CHEMBL2036203)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H23N5O3/c1-2-3-7-20(27)26(14-15-8-9-18-19(12-15)29-11-10-28-18)17-6-4-5-16(13-17)21-22-24-25-23-21/h4-6,8-9,12-13H,2-3,7,10-11,14H2,1H3,(H,22,23,24,25)
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n/an/a 640n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384471
PNG
(CHEMBL2036203)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H23N5O3/c1-2-3-7-20(27)26(14-15-8-9-18-19(12-15)29-11-10-28-18)17-6-4-5-16(13-17)21-22-24-25-23-21/h4-6,8-9,12-13H,2-3,7,10-11,14H2,1H3,(H,22,23,24,25)
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n/an/a 680n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384469
PNG
(CHEMBL2036017)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H23N5O2/c1-3-4-8-19(26)25(14-15-9-11-18(27-2)12-10-15)17-7-5-6-16(13-17)20-21-23-24-22-20/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,21,22,23,24)
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n/an/a 840n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384470
PNG
(CHEMBL2036030)
Show SMILES CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-4-19(27)26(12-14-6-5-7-18(8-14)28-13(2)3)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h5-11,13H,4,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384476
PNG
(CHEMBL2036217)
Show SMILES CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O2/c1-2-16(25)23(10-11-4-3-5-15(24)6-11)14-8-12(7-13(18)9-14)17-19-21-22-20-17/h3-9,24H,2,10H2,1H3,(H,19,20,21,22)
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n/an/a 970n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384473
PNG
(CHEMBL2036222)
Show SMILES CC(C)CC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O3S/c1-13(2)8-19(27)26(12-14-4-6-18(7-5-14)30(3,28)29)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 1.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384476
PNG
(CHEMBL2036217)
Show SMILES CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O2/c1-2-16(25)23(10-11-4-3-5-15(24)6-11)14-8-12(7-13(18)9-14)17-19-21-22-20-17/h3-9,24H,2,10H2,1H3,(H,19,20,21,22)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384476
PNG
(CHEMBL2036217)
Show SMILES CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O2/c1-2-16(25)23(10-11-4-3-5-15(24)6-11)14-8-12(7-13(18)9-14)17-19-21-22-20-17/h3-9,24H,2,10H2,1H3,(H,19,20,21,22)
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n/an/a 3.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384474
PNG
(CHEMBL2036223)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H22FN5O3S/c1-31(29,30)19-8-6-14(7-9-19)13-27(21(28)15-4-2-3-5-15)18-11-16(10-17(22)12-18)20-23-25-26-24-20/h6-12,15H,2-5,13H2,1H3,(H,23,24,25,26)
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n/an/a 7.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384473
PNG
(CHEMBL2036222)
Show SMILES CC(C)CC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O3S/c1-13(2)8-19(27)26(12-14-4-6-18(7-5-14)30(3,28)29)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 7.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384461
PNG
(CHEMBL2036215)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19ClF3N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50384465
PNG
(CHEMBL2036211)
Show SMILES CCCCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O/c1-2-3-4-18(30)29(12-13-5-7-15(8-6-13)20(22,23)24)17-10-14(9-16(21)11-17)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384462
PNG
(CHEMBL2036208)
Show SMILES CCC(=O)N(Cc1cccc(c1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-5-3-7-14(9-12)18(19,20)21)15-8-4-6-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50384466
PNG
(CHEMBL2036212)
Show SMILES CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-7-18(30)29(12-13-5-4-6-17(8-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h4-6,8-11H,2-3,7,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50384461
PNG
(CHEMBL2036215)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19ClF3N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384466
PNG
(CHEMBL2036212)
Show SMILES CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-7-18(30)29(12-13-5-4-6-17(8-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h4-6,8-11H,2-3,7,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50384462
PNG
(CHEMBL2036208)
Show SMILES CCC(=O)N(Cc1cccc(c1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-5-3-7-14(9-12)18(19,20)21)15-8-4-6-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50384466
PNG
(CHEMBL2036212)
Show SMILES CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-7-18(30)29(12-13-5-4-6-17(8-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h4-6,8-11H,2-3,7,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50384463
PNG
(CHEMBL2036209)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-6-8-14(9-7-12)18(19,20)21)15-5-3-4-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384463
PNG
(CHEMBL2036209)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-6-8-14(9-7-12)18(19,20)21)15-5-3-4-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50384465
PNG
(CHEMBL2036211)
Show SMILES CCCCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O/c1-2-3-4-18(30)29(12-13-5-7-15(8-6-13)20(22,23)24)17-10-14(9-16(21)11-17)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384461
PNG
(CHEMBL2036215)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19ClF3N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384465
PNG
(CHEMBL2036211)
Show SMILES CCCCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O/c1-2-3-4-18(30)29(12-13-5-7-15(8-6-13)20(22,23)24)17-10-14(9-16(21)11-17)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384465
PNG
(CHEMBL2036211)
Show SMILES CCCCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O/c1-2-3-4-18(30)29(12-13-5-7-15(8-6-13)20(22,23)24)17-10-14(9-16(21)11-17)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50384463
PNG
(CHEMBL2036209)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-6-8-14(9-7-12)18(19,20)21)15-5-3-4-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384466
PNG
(CHEMBL2036212)
Show SMILES CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-7-18(30)29(12-13-5-4-6-17(8-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h4-6,8-11H,2-3,7,12H2,1H3,(H,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384463
PNG
(CHEMBL2036209)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-6-8-14(9-7-12)18(19,20)21)15-5-3-4-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50384461
PNG
(CHEMBL2036215)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19ClF3N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384462
PNG
(CHEMBL2036208)
Show SMILES CCC(=O)N(Cc1cccc(c1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-5-3-7-14(9-12)18(19,20)21)15-8-4-6-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50384462
PNG
(CHEMBL2036208)
Show SMILES CCC(=O)N(Cc1cccc(c1)C(F)(F)F)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H16F3N5O/c1-2-16(27)26(11-12-5-3-7-14(9-12)18(19,20)21)15-8-4-6-13(10-15)17-22-24-25-23-17/h3-10H,2,11H2,1H3,(H,22,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50384474
PNG
(CHEMBL2036223)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H22FN5O3S/c1-31(29,30)19-8-6-14(7-9-19)13-27(21(28)15-4-2-3-5-15)18-11-16(10-17(22)12-18)20-23-25-26-24-20/h6-12,15H,2-5,13H2,1H3,(H,23,24,25,26)
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n/an/a 1.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50384472
PNG
(CHEMBL2036220)
Show SMILES CCC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O3S/c1-3-17(25)24(11-12-4-6-16(7-5-12)28(2,26)27)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%