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13 similar compounds to monomer 50210162

Compile data set for download or QSAR
Wt: 271.2
BDBM50210143
Wt: 461.5
BDBM50210146
Wt: 546.6
BDBM50210148
Wt: 530.6
BDBM50210149
Wt: 490.5
BDBM50210151
Wt: 530.5
BDBM50210154
Wt: 446.5
BDBM50210155
Wt: 416.5
BDBM50210160
Wt: 460.5
BDBM50210158
Wt: 540.6
BDBM50210159
Wt: 306.3
BDBM50210161
Wt: 271.3
BDBM50210163
Wt: 456.9
BDBM50210164

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 50210143,50210146,50210148,50210149,50210151,50210154,50210155,50210160,50210158,50210159,50210161,50210163,50210164   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50210143
PNG
(CHEMBL3885085)
Show SMILES COc1ccc(\C=N\NC(=O)c2ccncc2)cc1O
Show InChI InChI=1S/C14H13N3O3/c1-20-13-3-2-10(8-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+
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MMDB

KEGG

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n/an/a 430n/an/an/an/an/an/a



Universit£ Libre de Bruxelles (ULB)

Curated by ChEMBL


Assay Description
Inhibition of human MPO


ACS Med Chem Lett 8: 206-210 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00417
BindingDB Entry DOI: 10.7270/Q28K7C3H
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50210161
PNG
(CHEMBL1363184 | LY-303511)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCNCC1
Show InChI InChI=1S/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2
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n/an/a 1.15E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of immobilized N-LY294002 bead binding to BRD3 (unknown origin) expressed in HEK293T cell nuclear extract incubated for 1 hr by LC-MS/MS a...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210151
PNG
(CHEMBL3883449)
Show SMILES COCc1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C30H31FO5/c1-34-17-22-13-21(7-10-24(22)26-15-23(35-2)9-11-27(26)31)28-12-8-19-5-6-20(14-29(19)36-28)25(16-30(32)33)18-3-4-18/h5-7,9-11,13-15,18,25,28H,3-4,8,12,16-17H2,1-2H3,(H,32,33)/t25-,28?/m0/s1
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n/an/an/an/a 101n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210148
PNG
(CHEMBL3883627)
Show SMILES CO[C@@H](c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1)C(C)(C)C
Show InChI InChI=1S/C34H39FO5/c1-34(2,3)33(39-5)28-16-23(10-13-25(28)27-18-24(38-4)12-14-29(27)35)30-15-11-21-8-9-22(17-31(21)40-30)26(19-32(36)37)20-6-7-20/h8-10,12-14,16-18,20,26,30,33H,6-7,11,15,19H2,1-5H3,(H,36,37)/t26-,30?,33-/m0/s1
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n/an/an/an/a 7.30n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210155
PNG
(CHEMBL3883407)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C28H27FO4/c1-32-22-11-12-25(29)24(15-22)18-4-6-19(7-5-18)26-13-10-20-8-9-21(14-27(20)33-26)23(16-28(30)31)17-2-3-17/h4-9,11-12,14-15,17,23,26H,2-3,10,13,16H2,1H3,(H,30,31)/t23-,26?/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210159
PNG
(CHEMBL3883532)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1C1=CCCC1(C)C)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C35H37FO4/c1-35(2)16-4-5-30(35)28-17-24(10-13-26(28)29-19-25(39-3)12-14-31(29)36)32-15-11-22-8-9-23(18-33(22)40-32)27(20-34(37)38)21-6-7-21/h5,8-10,12-14,17-19,21,27,32H,4,6-7,11,15-16,20H2,1-3H3,(H,37,38)/t27-,32?/m0/s1
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n/an/an/an/a 123n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210160
PNG
(CHEMBL3883983)
Show SMILES CC1(C)CCC=C1c1cccc(c1)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C28H32O3/c1-28(2)14-4-7-24(28)21-5-3-6-22(15-21)25-13-12-19-10-11-20(16-26(19)31-25)23(17-27(29)30)18-8-9-18/h3,5-7,10-11,15-16,18,23,25H,4,8-9,12-14,17H2,1-2H3,(H,29,30)/t23-,25?/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210146
PNG
(CHEMBL3883819)
Show SMILES COc1ccc(F)c(c1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C28H28FNO4/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32)/t16-,25?,27-/m0/s1
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n/an/an/an/a 3.10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210149
PNG
(CHEMBL3884609)
Show SMILES COC(C1CC1)c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C33H35FO5/c1-37-24-11-13-29(34)27(17-24)25-12-9-23(15-28(25)33(38-2)21-6-7-21)30-14-10-20-5-8-22(16-31(20)39-30)26(18-32(35)36)19-3-4-19/h5,8-9,11-13,15-17,19,21,26,30,33H,3-4,6-7,10,14,18H2,1-2H3,(H,35,36)/t26-,30?,33?/m0/s1
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n/an/an/an/a 531n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210158
PNG
(CHEMBL3883380)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)[C@H]1CCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C29H29FO4/c1-17(29(31)32)28(21-8-9-21)22-10-7-20-11-14-26(34-27(20)15-22)19-5-3-18(4-6-19)24-16-23(33-2)12-13-25(24)30/h3-7,10,12-13,15-17,21,26,28H,8-9,11,14H2,1-2H3,(H,31,32)/t17-,26+,28-/m0/s1
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n/an/an/an/a 127n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210146
PNG
(CHEMBL3883819)
Show SMILES COc1ccc(F)c(c1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C28H28FNO4/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32)/t16-,25?,27-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210159
PNG
(CHEMBL3883532)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1C1=CCCC1(C)C)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C35H37FO4/c1-35(2)16-4-5-30(35)28-17-24(10-13-26(28)29-19-25(39-3)12-14-31(29)36)32-15-11-22-8-9-23(18-33(22)40-32)27(20-34(37)38)21-6-7-21/h5,8-10,12-14,17-19,21,27,32H,4,6-7,11,15-16,20H2,1-3H3,(H,37,38)/t27-,32?/m0/s1
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n/an/an/an/a 139n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210151
PNG
(CHEMBL3883449)
Show SMILES COCc1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C30H31FO5/c1-34-17-22-13-21(7-10-24(22)26-15-23(35-2)9-11-27(26)31)28-12-8-19-5-6-20(14-29(19)36-28)25(16-30(32)33)18-3-4-18/h5-7,9-11,13-15,18,25,28H,3-4,8,12,16-17H2,1-2H3,(H,32,33)/t25-,28?/m0/s1
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n/an/an/an/a 61n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210151
PNG
(CHEMBL3883449)
Show SMILES COCc1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C30H31FO5/c1-34-17-22-13-21(7-10-24(22)26-15-23(35-2)9-11-27(26)31)28-12-8-19-5-6-20(14-29(19)36-28)25(16-30(32)33)18-3-4-18/h5-7,9-11,13-15,18,25,28H,3-4,8,12,16-17H2,1-2H3,(H,32,33)/t25-,28?/m0/s1
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n/an/an/an/a 1.62E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210151
PNG
(CHEMBL3883449)
Show SMILES COCc1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C30H31FO5/c1-34-17-22-13-21(7-10-24(22)26-15-23(35-2)9-11-27(26)31)28-12-8-19-5-6-20(14-29(19)36-28)25(16-30(32)33)18-3-4-18/h5-7,9-11,13-15,18,25,28H,3-4,8,12,16-17H2,1-2H3,(H,32,33)/t25-,28?/m0/s1
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n/an/an/an/a 4.29E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210146
PNG
(CHEMBL3883819)
Show SMILES COc1ccc(F)c(c1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C28H28FNO4/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32)/t16-,25?,27-/m0/s1
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n/an/an/an/a 1.38E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210146
PNG
(CHEMBL3883819)
Show SMILES COc1ccc(F)c(c1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C28H28FNO4/c1-16(28(31)32)27(18-4-5-18)19-6-3-17-8-12-25(34-26(17)13-19)24-11-7-20(15-30-24)22-14-21(33-2)9-10-23(22)29/h3,6-7,9-11,13-16,18,25,27H,4-5,8,12H2,1-2H3,(H,31,32)/t16-,25?,27-/m0/s1
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n/an/an/an/a 247n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210159
PNG
(CHEMBL3883532)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1C1=CCCC1(C)C)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C35H37FO4/c1-35(2)16-4-5-30(35)28-17-24(10-13-26(28)29-19-25(39-3)12-14-31(29)36)32-15-11-22-8-9-23(18-33(22)40-32)27(20-34(37)38)21-6-7-21/h5,8-10,12-14,17-19,21,27,32H,4,6-7,11,15-16,20H2,1-3H3,(H,37,38)/t27-,32?/m0/s1
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n/an/an/an/a 90n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210159
PNG
(CHEMBL3883532)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1C1=CCCC1(C)C)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C35H37FO4/c1-35(2)16-4-5-30(35)28-17-24(10-13-26(28)29-19-25(39-3)12-14-31(29)36)32-15-11-22-8-9-23(18-33(22)40-32)27(20-34(37)38)21-6-7-21/h5,8-10,12-14,17-19,21,27,32H,4,6-7,11,15-16,20H2,1-3H3,(H,37,38)/t27-,32?/m0/s1
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n/an/an/an/a 58n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210160
PNG
(CHEMBL3883983)
Show SMILES CC1(C)CCC=C1c1cccc(c1)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C28H32O3/c1-28(2)14-4-7-24(28)21-5-3-6-22(15-21)25-13-12-19-10-11-20(16-26(19)31-25)23(17-27(29)30)18-8-9-18/h3,5-7,10-11,15-16,18,23,25H,4,8-9,12-14,17H2,1-2H3,(H,29,30)/t23-,25?/m0/s1
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n/an/an/an/a 1.25E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210148
PNG
(CHEMBL3883627)
Show SMILES CO[C@@H](c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1)C(C)(C)C
Show InChI InChI=1S/C34H39FO5/c1-34(2,3)33(39-5)28-16-23(10-13-25(28)27-18-24(38-4)12-14-29(27)35)30-15-11-21-8-9-22(17-31(21)40-30)26(19-32(36)37)20-6-7-20/h8-10,12-14,16-18,20,26,30,33H,6-7,11,15,19H2,1-5H3,(H,36,37)/t26-,30?,33-/m0/s1
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n/an/an/an/a 7.80n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210155
PNG
(CHEMBL3883407)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C28H27FO4/c1-32-22-11-12-25(29)24(15-22)18-4-6-19(7-5-18)26-13-10-20-8-9-21(14-27(20)33-26)23(16-28(30)31)17-2-3-17/h4-9,11-12,14-15,17,23,26H,2-3,10,13,16H2,1H3,(H,30,31)/t23-,26?/m0/s1
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n/an/an/an/a 36n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210154
PNG
(CHEMBL3883504)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1OC(F)(F)F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C29H26F4O5/c1-36-20-8-10-24(30)23(14-20)21-9-6-19(13-27(21)38-29(31,32)33)25-11-7-17-4-5-18(12-26(17)37-25)22(15-28(34)35)16-2-3-16/h4-6,8-10,12-14,16,22,25H,2-3,7,11,15H2,1H3,(H,34,35)/t22-,25?/m0/s1
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n/an/an/an/a 416n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210148
PNG
(CHEMBL3883627)
Show SMILES CO[C@@H](c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1)C(C)(C)C
Show InChI InChI=1S/C34H39FO5/c1-34(2,3)33(39-5)28-16-23(10-13-25(28)27-18-24(38-4)12-14-29(27)35)30-15-11-21-8-9-22(17-31(21)40-30)26(19-32(36)37)20-6-7-20/h8-10,12-14,16-18,20,26,30,33H,6-7,11,15,19H2,1-5H3,(H,36,37)/t26-,30?,33-/m0/s1
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n/an/an/an/a 22n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210148
PNG
(CHEMBL3883627)
Show SMILES CO[C@@H](c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1)C(C)(C)C
Show InChI InChI=1S/C34H39FO5/c1-34(2,3)33(39-5)28-16-23(10-13-25(28)27-18-24(38-4)12-14-29(27)35)30-15-11-21-8-9-22(17-31(21)40-30)26(19-32(36)37)20-6-7-20/h8-10,12-14,16-18,20,26,30,33H,6-7,11,15,19H2,1-5H3,(H,36,37)/t26-,30?,33-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210155
PNG
(CHEMBL3883407)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C28H27FO4/c1-32-22-11-12-25(29)24(15-22)18-4-6-19(7-5-18)26-13-10-20-8-9-21(14-27(20)33-26)23(16-28(30)31)17-2-3-17/h4-9,11-12,14-15,17,23,26H,2-3,10,13,16H2,1H3,(H,30,31)/t23-,26?/m0/s1
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n/an/an/an/a 5.01E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210155
PNG
(CHEMBL3883407)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C28H27FO4/c1-32-22-11-12-25(29)24(15-22)18-4-6-19(7-5-18)26-13-10-20-8-9-21(14-27(20)33-26)23(16-28(30)31)17-2-3-17/h4-9,11-12,14-15,17,23,26H,2-3,10,13,16H2,1H3,(H,30,31)/t23-,26?/m0/s1
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n/an/an/an/a 1.69E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210149
PNG
(CHEMBL3884609)
Show SMILES COC(C1CC1)c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C33H35FO5/c1-37-24-11-13-29(34)27(17-24)25-12-9-23(15-28(25)33(38-2)21-6-7-21)30-14-10-20-5-8-22(16-31(20)39-30)26(18-32(35)36)19-3-4-19/h5,8-9,11-13,15-17,19,21,26,30,33H,3-4,6-7,10,14,18H2,1-2H3,(H,35,36)/t26-,30?,33?/m0/s1
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n/an/an/an/a 762n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210149
PNG
(CHEMBL3884609)
Show SMILES COC(C1CC1)c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C33H35FO5/c1-37-24-11-13-29(34)27(17-24)25-12-9-23(15-28(25)33(38-2)21-6-7-21)30-14-10-20-5-8-22(16-31(20)39-30)26(18-32(35)36)19-3-4-19/h5,8-9,11-13,15-17,19,21,26,30,33H,3-4,6-7,10,14,18H2,1-2H3,(H,35,36)/t26-,30?,33?/m0/s1
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n/an/an/an/a 154n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210149
PNG
(CHEMBL3884609)
Show SMILES COC(C1CC1)c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C33H35FO5/c1-37-24-11-13-29(34)27(17-24)25-12-9-23(15-28(25)33(38-2)21-6-7-21)30-14-10-20-5-8-22(16-31(20)39-30)26(18-32(35)36)19-3-4-19/h5,8-9,11-13,15-17,19,21,26,30,33H,3-4,6-7,10,14,18H2,1-2H3,(H,35,36)/t26-,30?,33?/m0/s1
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n/an/an/an/a 1.21E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human...


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210158
PNG
(CHEMBL3883380)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1)[C@H]1CCc2ccc(cc2O1)[C@@H]([C@H](C)C(O)=O)C1CC1
Show InChI InChI=1S/C29H29FO4/c1-17(29(31)32)28(21-8-9-21)22-10-7-20-11-14-26(34-27(20)15-22)19-5-3-18(4-6-19)24-16-23(33-2)12-13-25(24)30/h3-7,10,12-13,15-17,21,26,28H,8-9,11,14H2,1-2H3,(H,31,32)/t17-,26+,28-/m0/s1
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n/an/an/an/a 2.60n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210149
PNG
(CHEMBL3884609)
Show SMILES COC(C1CC1)c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C33H35FO5/c1-37-24-11-13-29(34)27(17-24)25-12-9-23(15-28(25)33(38-2)21-6-7-21)30-14-10-20-5-8-22(16-31(20)39-30)26(18-32(35)36)19-3-4-19/h5,8-9,11-13,15-17,19,21,26,30,33H,3-4,6-7,10,14,18H2,1-2H3,(H,35,36)/t26-,30?,33?/m0/s1
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n/an/an/an/a 5.20n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210149
PNG
(CHEMBL3884609)
Show SMILES COC(C1CC1)c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C33H35FO5/c1-37-24-11-13-29(34)27(17-24)25-12-9-23(15-28(25)33(38-2)21-6-7-21)30-14-10-20-5-8-22(16-31(20)39-30)26(18-32(35)36)19-3-4-19/h5,8-9,11-13,15-17,19,21,26,30,33H,3-4,6-7,10,14,18H2,1-2H3,(H,35,36)/t26-,30?,33?/m0/s1
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n/an/an/an/a 23n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210149
PNG
(CHEMBL3884609)
Show SMILES COC(C1CC1)c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C33H35FO5/c1-37-24-11-13-29(34)27(17-24)25-12-9-23(15-28(25)33(38-2)21-6-7-21)30-14-10-20-5-8-22(16-31(20)39-30)26(18-32(35)36)19-3-4-19/h5,8-9,11-13,15-17,19,21,26,30,33H,3-4,6-7,10,14,18H2,1-2H3,(H,35,36)/t26-,30?,33?/m0/s1
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n/an/an/an/a 25n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210149
PNG
(CHEMBL3884609)
Show SMILES COC(C1CC1)c1cc(ccc1-c1cc(OC)ccc1F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C33H35FO5/c1-37-24-11-13-29(34)27(17-24)25-12-9-23(15-28(25)33(38-2)21-6-7-21)30-14-10-20-5-8-22(16-31(20)39-30)26(18-32(35)36)19-3-4-19/h5,8-9,11-13,15-17,19,21,26,30,33H,3-4,6-7,10,14,18H2,1-2H3,(H,35,36)/t26-,30?,33?/m0/s1
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n/an/an/an/a 35n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210161
PNG
(CHEMBL1363184 | LY-303511)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCNCC1
Show InChI InChI=1S/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2
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KEGG

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B.MOAD
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n/an/a 9.05E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of immobilized N-LY294002 bead binding to C-terminal Flag-tagged BRD4 (unknown origin) expressed in HEK293T cell nuclear extract incubated...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50210163
PNG
(CHEMBL3883604)
Show SMILES CC12CC(CC(C)(C)C1)N(C2)c1ncnc2[nH]cnc12
Show InChI InChI=1S/C15H21N5/c1-14(2)4-10-5-15(3,6-14)7-20(10)13-11-12(17-8-16-11)18-9-19-13/h8-10H,4-7H2,1-3H3,(H,16,17,18,19)
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n/an/a 100n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of DsRed-fused MTH1 (unknown origin) expressed in HEK293T cells using 8-oxo-dGTP as substrate


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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MMDB

KEGG

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n/an/a 110n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human BRDT bromodomain 1 (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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KEGG

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n/an/a 35n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50210161
PNG
(CHEMBL1363184 | LY-303511)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCNCC1
Show InChI InChI=1S/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2
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KEGG

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n/an/a 7.40E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of immobilized N-LY294002 bead binding to BRD2 (unknown origin) expressed in HEK293T cell nuclear extract incubated for 1 hr by LC-MS/MS a...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))
BDBM50210154
PNG
(CHEMBL3883504)
Show SMILES COc1ccc(F)c(c1)-c1ccc(cc1OC(F)(F)F)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
Show InChI InChI=1S/C29H26F4O5/c1-36-20-8-10-24(30)23(14-20)21-9-6-19(13-27(21)38-29(31,32)33)25-11-7-17-4-5-18(12-26(17)37-25)22(15-28(34)35)16-2-3-16/h4-6,8-10,12-14,16,22,25H,2-3,7,11,15H2,1H3,(H,34,35)/t22-,25?/m0/s1
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n/an/an/an/a 29n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay


ACS Med Chem Lett 8: 221-226 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00443
BindingDB Entry DOI: 10.7270/Q24T6MCS
More data for this
Ligand-Target Pair