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Compile Data Set for Download or QSAR

Found 161 hits with Last Name = 'clemann' 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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071369
PNG
(CHEMBL3410220)
Show SMILES Cc1nc(cn1-c1cccc(F)c1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H14FN3/c1-13-10-15(8-9-20-13)6-7-17-12-22(14(2)21-17)18-5-3-4-16(19)11-18/h3-5,8-12H,1-2H3
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17n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071328
PNG
(CHEMBL3410213)
Show SMILES Cc1cc(ccn1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C18H13N3O/c1-13-10-14(8-9-19-13)6-7-15-17-11-22-18-5-3-2-4-16(18)21(17)12-20-15/h2-5,8-10,12H,11H2,1H3
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18n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071375
PNG
(CHEMBL3410223)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
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20n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071372
PNG
(CHEMBL1946770)
Show SMILES Cc1nc(cn1-c1ccc(F)cc1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H14FN3/c1-13-11-15(9-10-20-13)3-6-17-12-22(14(2)21-17)18-7-4-16(19)5-8-18/h4-5,7-12H,1-2H3
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22n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071333
PNG
(CHEMBL3410215)
Show SMILES Cc1nc(cn1-c1ccccc1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H15N3/c1-14-12-16(10-11-19-14)8-9-17-13-21(15(2)20-17)18-6-4-3-5-7-18/h3-7,10-13H,1-2H3
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28n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071332
PNG
(CHEMBL3410214)
Show SMILES Cc1nc(C#Cc2ccccc2)c2COc3ccccc3-n12
Show InChI InChI=1S/C19H14N2O/c1-14-20-16(12-11-15-7-3-2-4-8-15)18-13-22-19-10-6-5-9-17(19)21(14)18/h2-10H,13H2,1H3
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29n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071371
PNG
(CHEMBL3410221)
Show SMILES Cc1nc(cn1-c1ccc(F)cc1F)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H13F2N3/c1-12-9-14(7-8-21-12)3-5-16-11-23(13(2)22-16)18-6-4-15(19)10-17(18)20/h4,6-11H,1-2H3
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32n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071376
PNG
(CHEMBL3410224)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1F |(1.89,3.88,;2.81,3.06,;4.31,3.38,;5.09,2.05,;6.62,1.89,;8.15,1.73,;9.68,1.58,;10.31,.17,;11.84,.01,;12.74,1.26,;12.12,2.66,;12.84,3.66,;10.58,2.82,;4.06,.91,;4.31,-.3,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;1.33,-.77,;2.4,-1.39,)|
Show InChI InChI=1S/C18H12ClF2N3/c1-11-16(5-3-13-7-8-22-18(19)9-13)23-12(2)24(11)17-6-4-14(20)10-15(17)21/h4,6-10H,1-2H3
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33n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071374
PNG
(BASIMGLURANT | Basimglurant | RG-7090 | RO-4917523)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
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36n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071324
PNG
(CHEMBL3410207)
Show SMILES C1Oc2ccccc2-n2cnc(C#Cc3ccccc3)c12
Show InChI InChI=1S/C18H12N2O/c1-2-6-14(7-3-1)10-11-15-17-12-21-18-9-5-4-8-16(18)20(17)13-19-15/h1-9,13H,12H2
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69n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071322
PNG
(CHEMBL3410209)
Show SMILES Cc1cccc(c1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3
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72n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071335
PNG
(CHEMBL3410217)
Show SMILES Cc1nc(cn1-c1ccc(cc1)C#N)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H14N4/c1-14-11-16(9-10-21-14)3-6-18-13-23(15(2)22-18)19-7-4-17(12-20)5-8-19/h4-5,7-11,13H,1-2H3
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83n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071334
PNG
(CHEMBL3410216)
Show SMILES Cc1nc(cn1-c1cccc(c1)C#N)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H14N4/c1-14-10-16(8-9-21-14)6-7-18-13-23(15(2)22-18)19-5-3-4-17(11-19)12-20/h3-5,8-11,13H,1-2H3
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90n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071326
PNG
(CHEMBL3410211)
Show SMILES Cc1cccc(n1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C18H13N3O/c1-13-5-4-6-14(20-13)9-10-15-17-11-22-18-8-3-2-7-16(18)21(17)12-19-15/h2-8,12H,11H2,1H3
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213n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071367
PNG
(CHEMBL3410218)
Show SMILES Cc1nc(cn1-c1cccc(c1)S(C)(=O)=O)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H17N3O2S/c1-14-11-16(9-10-20-14)7-8-17-13-22(15(2)21-17)18-5-4-6-19(12-18)25(3,23)24/h4-6,9-13H,1-3H3
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252n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071327
PNG
(CHEMBL3410212)
Show SMILES C1Oc2ccccc2-n2cnc(C#Cc3cccnc3)c12
Show InChI InChI=1S/C17H11N3O/c1-2-6-17-15(5-1)20-12-19-14(16(20)11-21-17)8-7-13-4-3-9-18-10-13/h1-6,9-10,12H,11H2
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255n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071377
PNG
(CHEMBL3407528)
Show SMILES CN1Cc2c(ncn2-c2ccc(F)cc2C1=O)C#Cc1ccccc1
Show InChI InChI=1S/C20H14FN3O/c1-23-12-19-17(9-7-14-5-3-2-4-6-14)22-13-24(19)18-10-8-15(21)11-16(18)20(23)25/h2-6,8,10-11,13H,12H2,1H3
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368n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071378
PNG
(CHEMBL3410225)
Show SMILES Fc1ccc-2c(c1)-c1ncnn1Cc1c(ncn-21)C#Cc1ccccc1
Show InChI InChI=1S/C20H12FN5/c21-15-7-9-18-16(10-15)20-22-12-24-26(20)11-19-17(23-13-25(18)19)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,12-13H,11H2
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559n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071368
PNG
(CHEMBL3410219)
Show SMILES Cc1nc(cn1-c1ccc(cc1)S(C)(=O)=O)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H17N3O2S/c1-14-12-16(10-11-20-14)4-5-17-13-22(15(2)21-17)18-6-8-19(9-7-18)25(3,23)24/h6-13H,1-3H3
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567n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071373
PNG
(CHEMBL3410222)
Show SMILES CN1Cc2c(ncn2-c2cccc(Cl)c2C1=O)C#Cc1ccccc1
Show InChI InChI=1S/C20H14ClN3O/c1-23-12-18-16(11-10-14-6-3-2-4-7-14)22-13-24(18)17-9-5-8-15(21)19(17)20(23)25/h2-9,13H,12H2,1H3
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1.44E+3n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071323
PNG
(CHEMBL3410208)
Show SMILES Cc1ccccc1C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C19H14N2O/c1-14-6-2-3-7-15(14)10-11-16-18-12-22-19-9-5-4-8-17(19)21(18)13-20-16/h2-9,13H,12H2,1H3
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1.77E+3n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071325
PNG
(CHEMBL3410210)
Show SMILES Cc1ccc(cc1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C19H14N2O/c1-14-6-8-15(9-7-14)10-11-16-18-12-22-19-5-3-2-4-17(19)21(18)13-20-16/h2-9,13H,12H2,1H3
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2.84E+3n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336375
PNG
((S)-1-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...)
Show SMILES OC(=O)C1(CC1)Oc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C31H27ClF3N3O4/c32-19-8-6-18(7-9-19)28-36-25-15-21(33)22(34)16-26(25)38(28)27(17-4-2-1-3-5-17)29(39)37-24-11-10-20(14-23(24)35)42-31(12-13-31)30(40)41/h6-11,14-17,27H,1-5,12-13H2,(H,37,39)(H,40,41)/t27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336376
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071374
PNG
(BASIMGLURANT | Basimglurant | RG-7090 | RO-4917523)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
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n/an/a 7n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336377
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336378
PNG
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccc(cc3F)-c3nnn[nH]3)c2cc1F |r|
Show InChI InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336379
PNG
((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1 |r|
Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071328
PNG
(CHEMBL3410213)
Show SMILES Cc1cc(ccn1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C18H13N3O/c1-13-10-14(8-9-19-13)6-7-15-17-11-22-18-5-3-2-4-16(18)21(17)12-20-15/h2-5,8-10,12H,11H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336381
PNG
((S)-4-(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3ccccc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071375
PNG
(CHEMBL3410223)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336380
PNG
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1F |r|
Show InChI InChI=1S/C27H30ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071332
PNG
(CHEMBL3410214)
Show SMILES Cc1nc(C#Cc2ccccc2)c2COc3ccccc3-n12
Show InChI InChI=1S/C19H14N2O/c1-14-20-16(12-11-15-7-3-2-4-8-15)18-13-22-19-10-6-5-9-17(19)21(14)18/h2-10H,13H2,1H3
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n/an/a 11n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071369
PNG
(CHEMBL3410220)
Show SMILES Cc1nc(cn1-c1cccc(F)c1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H14FN3/c1-13-10-15(8-9-20-13)6-7-17-12-22(14(2)21-17)18-5-3-4-16(19)11-18/h3-5,8-12H,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336382
PNG
((S)-3-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...)
Show SMILES OC(=O)CCc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C30H27ClF3N3O3/c31-20-10-8-19(9-11-20)29-35-25-15-21(32)22(33)16-26(25)37(29)28(18-4-2-1-3-5-18)30(40)36-24-12-6-17(14-23(24)34)7-13-27(38)39/h6,8-12,14-16,18,28H,1-5,7,13H2,(H,36,40)(H,38,39)/t28-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50334234
PNG
((S)-2-(6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-ben...)
Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1Cl |r|
Show InChI InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071333
PNG
(CHEMBL3410215)
Show SMILES Cc1nc(cn1-c1ccccc1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H15N3/c1-14-12-16(10-11-19-14)8-9-17-13-21(15(2)20-17)18-6-4-3-5-7-18/h3-7,10-13H,1-2H3
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Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071376
PNG
(CHEMBL3410224)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1F |(1.89,3.88,;2.81,3.06,;4.31,3.38,;5.09,2.05,;6.62,1.89,;8.15,1.73,;9.68,1.58,;10.31,.17,;11.84,.01,;12.74,1.26,;12.12,2.66,;12.84,3.66,;10.58,2.82,;4.06,.91,;4.31,-.3,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;1.33,-.77,;2.4,-1.39,)|
Show InChI InChI=1S/C18H12ClF2N3/c1-11-16(5-3-13-7-8-22-18(19)9-13)23-12(2)24(11)17-6-4-14(20)10-15(17)21/h4,6-10H,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336383
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES Cc1cc(ccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O |r|
Show InChI InChI=1S/C29H26ClF2N3O3/c1-16-13-19(29(37)38)9-12-23(16)34-28(36)26(17-5-3-2-4-6-17)35-25-15-22(32)21(31)14-24(25)33-27(35)18-7-10-20(30)11-8-18/h7-15,17,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM28538
PNG
(Azepino[4,5-b]indole, 6i | FXR_5 | ethyl 3-[(3,4-d...)
Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1 |t:5|
Show InChI InChI=1S/C24H22F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-12,27H,4,13H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071322
PNG
(CHEMBL3410209)
Show SMILES Cc1cccc(c1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3
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n/an/a 26n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071334
PNG
(CHEMBL3410216)
Show SMILES Cc1nc(cn1-c1cccc(c1)C#N)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H14N4/c1-14-10-16(8-9-21-14)6-7-18-13-23(15(2)22-18)19-5-3-4-17(11-19)12-20/h3-5,8-11,13H,1-2H3
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n/an/a 28n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071372
PNG
(CHEMBL1946770)
Show SMILES Cc1nc(cn1-c1ccc(F)cc1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H14FN3/c1-13-11-15(9-10-20-13)3-6-17-12-22(14(2)21-17)18-7-4-16(19)5-8-18/h4-5,7-12H,1-2H3
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n/an/a 28n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336387
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50336392
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5-fluoro-1H-benzo[d]i...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)ccc23)-c2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-9-6-17(7-10-19)26-32-23-15-20(30)11-13-24(23)34(26)25(16-4-2-1-3-5-16)27(35)33-22-12-8-18(28(36)37)14-21(22)31/h6-16,25H,1-5H2,(H,33,35)(H,36,37)/t25-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336384
PNG
(CHEMBL1668239 | trans-(S)-2-(2-(4-chlorophenyl)-5,...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |r,wU:10.18,4.7,wD:1.0,(28.92,-17.2,;30.26,-16.44,;31.59,-17.22,;32.93,-16.47,;32.94,-14.93,;31.61,-14.15,;30.28,-14.9,;34.28,-14.17,;35.61,-14.95,;35.59,-16.49,;36.94,-14.19,;38.27,-14.97,;38.25,-16.51,;39.57,-17.29,;40.92,-16.53,;40.93,-14.99,;39.6,-14.2,;36.96,-12.65,;37.86,-11.39,;36.94,-10.14,;35.47,-10.63,;34.13,-9.86,;32.8,-10.63,;31.47,-9.86,;32.8,-12.18,;31.47,-12.95,;34.14,-12.95,;35.48,-12.18,;39.4,-11.37,;40.17,-12.7,;41.71,-12.7,;42.48,-11.36,;44.02,-11.35,;41.69,-10.02,;40.15,-10.04,)|
Show InChI InChI=1S/C27H30ClF2N3O2/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(35)31-19-10-12-20(34)13-11-19/h6-9,14-16,19-20,25,34H,1-5,10-13H2,(H,31,35)/t19-,20-,25-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336386
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50336393
PNG
(CHEMBL1668247 | rac-3-(4-(2-(2-(4-chlorophenyl)-5,...)
Show SMILES OC(=O)CCc1ccc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C30H28ClF2N3O3/c31-21-11-9-20(10-12-21)29-35-25-16-23(32)24(33)17-26(25)36(29)28(19-4-2-1-3-5-19)30(39)34-22-13-6-18(7-14-22)8-15-27(37)38/h6-7,9-14,16-17,19,28H,1-5,8,15H2,(H,34,39)(H,37,38)
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n/an/a 60n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071335
PNG
(CHEMBL3410217)
Show SMILES Cc1nc(cn1-c1ccc(cc1)C#N)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H14N4/c1-14-11-16(9-10-21-14)3-6-18-13-23(15(2)22-18)19-7-4-17(12-20)5-8-19/h4-5,7-11,13H,1-2H3
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n/an/a 70n/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incub...


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336394
PNG
(CHEMBL1668253 | rac-2-(2-(2-(4-chlorophenyl)-5,6-d...)
Show SMILES Cc1nc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)sc1C(O)=O
Show InChI InChI=1S/C26H23ClF2N4O3S/c1-13-22(25(35)36)37-26(30-13)32-24(34)21(14-5-3-2-4-6-14)33-20-12-18(29)17(28)11-19(20)31-23(33)15-7-9-16(27)10-8-15/h7-12,14,21H,2-6H2,1H3,(H,35,36)(H,30,32,34)
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n/an/a 90n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
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