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72 similar compounds to monomer 50187702

Compile data set for download or QSAR
Wt: 504.5
BDBM50089321
Wt: 379.8
BDBM50054785
Wt: 396.2
BDBM50054787
Wt: 361.8
BDBM50054789
Wt: 339.8
BDBM50054791
Wt: 363.8
BDBM50054792
Wt: 377.9
BDBM50054793
Wt: 377.9
BDBM50054794
Wt: 442.5
BDBM50054795
Wt: 2286.4
BDBM50130477
Wt: 2268.3
BDBM50130478
Wt: 2285.4
BDBM50130480
Wt: 2268.4
BDBM50130481
Wt: 2436.7
BDBM50130486
Wt: 2488.8
BDBM50130487
Displayed 1 to 15 (of 72 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50089321,50054785,50054787,50054789,50054791,50054792,50054793,50054794,50054795,50130477,50130478,50130480,50130481,50130486,50130487   
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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50054785
PNG
(CHEMBL3318965)
Show SMILES Fc1ccccc1Oc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2
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n/an/an/an/a 1.10E+3n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50054793
PNG
(CHEMBL3341972)
Show SMILES CCCCCCc1c(C(=O)C[C@H](C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins follow...


J Med Chem 61: 5934-5948 (2018)


BindingDB Entry DOI: 10.7270/Q22F7R48
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50054789
PNG
(CHEMBL3318961)
Show SMILES Clc1ccc(cc1)C1(CC1)c1nnc2c(Oc3ccccc3)cccn12
Show InChI InChI=1S/C21H16ClN3O/c22-16-10-8-15(9-11-16)21(12-13-21)20-24-23-19-18(7-4-14-25(19)20)26-17-5-2-1-3-6-17/h1-11,14H,12-13H2
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n/an/an/an/a 1.80E+3n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50054791
PNG
(CHEMBL3318975)
Show SMILES Clc1ccc(cc1)C1(CC1)c1nnc2c(OCC3CC3)cccn12
Show InChI InChI=1S/C19H18ClN3O/c20-15-7-5-14(6-8-15)19(9-10-19)18-22-21-17-16(2-1-11-23(17)18)24-12-13-3-4-13/h1-2,5-8,11,13H,3-4,9-10,12H2
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n/an/a 51n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50054785
PNG
(CHEMBL3318965)
Show SMILES Fc1ccccc1Oc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50054787
PNG
(CHEMBL3318963)
Show SMILES Clc1ccc(cc1)C1(CC1)c1nnc2c(Oc3cccc(Cl)c3)cccn12
Show InChI InChI=1S/C21H15Cl2N3O/c22-15-8-6-14(7-9-15)21(10-11-21)20-25-24-19-18(5-2-12-26(19)20)27-17-4-1-3-16(23)13-17/h1-9,12-13H,10-11H2
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50054789
PNG
(CHEMBL3318961)
Show SMILES Clc1ccc(cc1)C1(CC1)c1nnc2c(Oc3ccccc3)cccn12
Show InChI InChI=1S/C21H16ClN3O/c22-16-10-8-15(9-11-16)21(12-13-21)20-24-23-19-18(7-4-14-25(19)20)26-17-5-2-1-3-6-17/h1-11,14H,12-13H2
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n/an/a 1.70n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50054792
PNG
(CHEMBL3341973)
Show SMILES CCCCCCc1cc2ccc(Cl)cc2n1C(=O)C[C@H](C)CC(O)=O
Show InChI InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)/t14-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50054793
PNG
(CHEMBL3341972)
Show SMILES CCCCCCc1c(C(=O)C[C@H](C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50054794
PNG
(CHEMBL3341971)
Show SMILES CCCCCCc1c(C(=O)C[C@@H](C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of calcium mobilization by fluorescence assay


ACS Med Chem Lett 5: 815-9 (2014)


Article DOI: 10.1021/ml500161v
BindingDB Entry DOI: 10.7270/Q2H70HHM
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50054795
PNG
(CHEMBL3318997)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1
Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


ACS Med Chem Lett 5: 820-5 (2014)


Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50054795
PNG
(CHEMBL3318997)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1
Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 5: 820-5 (2014)


Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50054795
PNG
(CHEMBL3318997)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1
Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


ACS Med Chem Lett 5: 820-5 (2014)


Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50054795
PNG
(CHEMBL3318997)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1
Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29)
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n/an/a 2.80E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 5: 820-5 (2014)


Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50054795
PNG
(CHEMBL3318997)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1
Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29)
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n/an/a 9.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 5: 820-5 (2014)


Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50054795
PNG
(CHEMBL3318997)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)c3nc4cc(C#N)c(C)cc4[nH]3)c2c1
Show InChI InChI=1S/C25H26N6O2/c1-16-11-21-22(12-18(16)14-26)29-25(28-21)17-5-7-30(8-6-17)9-10-31-23-13-19(33-2)15-27-20(23)3-4-24(31)32/h3-4,11-13,15,17H,5-10H2,1-2H3,(H,28,29)
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology assay


ACS Med Chem Lett 5: 820-5 (2014)


Article DOI: 10.1021/ml5001728
BindingDB Entry DOI: 10.7270/Q2CF9RSB
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50089321
PNG
(CHEMBL3577908)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccncc3)c2c1
Show InChI InChI=1S/C26H18F2N4O3S/c1-35-26-24(32-36(33,34)25-5-3-19(27)14-22(25)28)13-18(15-31-26)17-2-4-23-21(12-17)20(8-11-30-23)16-6-9-29-10-7-16/h2-15,32H,1H3
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n/an/a 0.75n/an/an/an/an/an/a



PKUCare Pharmaceutical R & D Center

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089321
PNG
(CHEMBL3577908)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccncc3)c2c1
Show InChI InChI=1S/C26H18F2N4O3S/c1-35-26-24(32-36(33,34)25-5-3-19(27)14-22(25)28)13-18(15-31-26)17-2-4-23-21(12-17)20(8-11-30-23)16-6-9-29-10-7-16/h2-15,32H,1H3
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n/an/a 0.100n/an/an/an/an/an/a



PKUCare Pharmaceutical R & D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50130477
PNG
(CHEMBL3633838)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC2=O)C(=O)N[C@@H](CO)C(O)=O)cc1
Show InChI InChI=1S/C100H134F2N24O32S2/c1-9-56-33-59(158-8)27-28-60(56)57-25-23-55(24-26-57)32-67(90(147)115-65(21-13-18-54-16-11-10-12-17-54)89(146)122-71-46-159-160-47-72(93(150)120-70(45-128)98(155)156)121-86(143)51(4)113-78(135)41-106-74(131)38-105-75(132)39-108-84(141)49(2)114-85(142)50(3)112-77(134)42-107-76(133)40-109-88(71)145)117-91(148)68(35-81(139)140)118-92(149)69(44-127)119-95(152)82(52(5)129)124-99(157)100(7,36-61-62(101)19-14-20-63(61)102)125-96(153)83(53(6)130)123-79(136)43-110-87(144)66(29-30-80(137)138)116-94(151)73-22-15-31-126(73)97(154)64(103)34-58-37-104-48-111-58/h10-12,14,16-17,19-20,23-28,33,37,48-53,64-73,82-83,127-130H,9,13,15,18,21-22,29-32,34-36,38-47,103H2,1-8H3,(H,104,111)(H,105,132)(H,106,131)(H,107,133)(H,108,141)(H,109,145)(H,110,144)(H,112,134)(H,113,135)(H,114,142)(H,115,147)(H,116,151)(H,117,148)(H,118,149)(H,119,152)(H,120,150)(H,121,143)(H,122,146)(H,123,136)(H,124,157)(H,125,153)(H,137,138)(H,139,140)(H,155,156)/t49-,50-,51-,52+,53+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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n/an/an/an/a 0.850n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins


Eur J Med Chem 103: 175-84 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.046
BindingDB Entry DOI: 10.7270/Q2JH3P05
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50130478
PNG
(CHEMBL3633839)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc3c(F)cccc3F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N3)[C@@H](C)O)[C@@H](C)O)cc1
Show InChI InChI=1S/C100H132F2N24O31S2/c1-9-56-33-59(157-8)27-28-60(56)57-25-23-55(24-26-57)32-66-90(147)114-64(21-13-18-54-16-11-10-12-17-54)89(146)122-71-46-158-159-47-72(121-86(143)51(4)112-78(135)41-105-74(131)38-104-75(132)39-107-84(141)49(2)113-85(142)50(3)111-77(134)42-106-76(133)40-108-88(71)145)94(151)119-69(44-127)93(150)118-68(34-58-37-103-48-110-58)98(155)126-31-15-22-73(126)95(152)115-65(29-30-80(137)138)87(144)109-43-79(136)123-83(53(6)130)97(154)125-100(7,36-61-62(101)19-14-20-63(61)102)99(156)124-82(52(5)129)96(153)120-70(45-128)92(149)117-67(35-81(139)140)91(148)116-66/h10-12,14,16-17,19-20,23-28,33,37,48-53,64-73,82-83,127-130H,9,13,15,18,21-22,29-32,34-36,38-47H2,1-8H3,(H,103,110)(H,104,132)(H,105,131)(H,106,133)(H,107,141)(H,108,145)(H,109,144)(H,111,134)(H,112,135)(H,113,142)(H,114,147)(H,115,152)(H,116,148)(H,117,149)(H,118,150)(H,119,151)(H,120,153)(H,121,143)(H,122,146)(H,123,136)(H,124,156)(H,125,154)(H,137,138)(H,139,140)/t49-,50-,51-,52+,53+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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n/an/an/an/a 430n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins


Eur J Med Chem 103: 175-84 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.046
BindingDB Entry DOI: 10.7270/Q2JH3P05
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50130480
PNG
(CHEMBL3633841)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC2=O)C(=O)N[C@@H](CO)C(N)=O)cc1
Show InChI InChI=1S/C100H135F2N25O31S2/c1-9-56-33-59(158-8)27-28-60(56)57-25-23-55(24-26-57)32-67(91(149)116-65(21-13-18-54-16-11-10-12-17-54)90(148)123-71-46-159-160-47-72(94(152)120-69(44-128)84(104)142)122-87(145)51(4)114-78(136)41-107-74(132)38-106-75(133)39-109-85(143)49(2)115-86(144)50(3)113-77(135)42-108-76(134)40-110-89(71)147)118-92(150)68(35-81(140)141)119-93(151)70(45-129)121-96(154)82(52(5)130)125-99(157)100(7,36-61-62(101)19-14-20-63(61)102)126-97(155)83(53(6)131)124-79(137)43-111-88(146)66(29-30-80(138)139)117-95(153)73-22-15-31-127(73)98(156)64(103)34-58-37-105-48-112-58/h10-12,14,16-17,19-20,23-28,33,37,48-53,64-73,82-83,128-131H,9,13,15,18,21-22,29-32,34-36,38-47,103H2,1-8H3,(H2,104,142)(H,105,112)(H,106,133)(H,107,132)(H,108,134)(H,109,143)(H,110,147)(H,111,146)(H,113,135)(H,114,136)(H,115,144)(H,116,149)(H,117,153)(H,118,150)(H,119,151)(H,120,152)(H,121,154)(H,122,145)(H,123,148)(H,124,137)(H,125,157)(H,126,155)(H,138,139)(H,140,141)/t49-,50-,51-,52+,53+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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n/an/an/an/a 13n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins


Eur J Med Chem 103: 175-84 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.046
BindingDB Entry DOI: 10.7270/Q2JH3P05
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50130481
PNG
(CHEMBL3633842)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC2=O)C(=O)N[C@@H](CO)C(O)=O)cc1
Show InChI InChI=1S/C100H135FN24O32S2/c1-9-57-34-61(157-8)28-29-62(57)58-26-24-56(25-27-58)33-67(90(146)114-65(22-15-19-55-17-11-10-12-18-55)89(145)121-71-47-158-159-48-72(93(149)119-70(46-127)98(154)155)120-86(142)52(4)112-78(134)42-105-74(130)39-104-75(131)40-107-84(140)50(2)113-85(141)51(3)111-77(133)43-106-76(132)41-108-88(71)144)116-91(147)68(36-81(138)139)117-92(148)69(45-126)118-95(151)82(53(5)128)123-99(156)100(7,37-59-20-13-14-21-63(59)101)124-96(152)83(54(6)129)122-79(135)44-109-87(143)66(30-31-80(136)137)115-94(150)73-23-16-32-125(73)97(153)64(102)35-60-38-103-49-110-60/h10-14,17-18,20-21,24-29,34,38,49-54,64-73,82-83,126-129H,9,15-16,19,22-23,30-33,35-37,39-48,102H2,1-8H3,(H,103,110)(H,104,131)(H,105,130)(H,106,132)(H,107,140)(H,108,144)(H,109,143)(H,111,133)(H,112,134)(H,113,141)(H,114,146)(H,115,150)(H,116,147)(H,117,148)(H,118,151)(H,119,149)(H,120,142)(H,121,145)(H,122,135)(H,123,156)(H,124,152)(H,136,137)(H,138,139)(H,154,155)/t50-,51-,52-,53+,54+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins


Eur J Med Chem 103: 175-84 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.046
BindingDB Entry DOI: 10.7270/Q2JH3P05
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50130486
PNG
(CHEMBL3633847)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@@H]2NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc3c(F)cccc3F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCc4ccccc4)NC2=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N3)[C@@H](C)O)[C@@H](C)O)cc1
Show InChI InChI=1S/C112H156F2N24O31S2/c1-16-63-40-66(169-15)34-35-67(63)64-32-30-62(31-33-64)39-73-97(154)121-71(28-20-25-61-23-18-17-19-24-61)96(153)128-78-51-170-171-52-79(129-104(161)90(57(8)9)134-105(162)89(56(6)7)131-83(145)48-119-103(160)87(54(2)3)133-107(164)91(58(10)11)135-106(163)88(55(4)5)130-82(144)46-116-81(143)45-117-95(78)152)101(158)126-76(49-139)100(157)125-75(41-65-44-115-53-120-65)110(167)138-38-22-29-80(138)102(159)122-72(36-37-85(147)148)94(151)118-47-84(146)132-93(60(13)142)109(166)137-112(14,43-68-69(113)26-21-27-70(68)114)111(168)136-92(59(12)141)108(165)127-77(50-140)99(156)124-74(42-86(149)150)98(155)123-73/h17-19,21,23-24,26-27,30-35,40,44,53-60,71-80,87-93,139-142H,16,20,22,25,28-29,36-39,41-43,45-52H2,1-15H3,(H,115,120)(H,116,143)(H,117,152)(H,118,151)(H,119,160)(H,121,154)(H,122,159)(H,123,155)(H,124,156)(H,125,157)(H,126,158)(H,127,165)(H,128,153)(H,129,161)(H,130,144)(H,131,145)(H,132,146)(H,133,164)(H,134,162)(H,135,163)(H,136,168)(H,137,166)(H,147,148)(H,149,150)/t59-,60-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,87+,88+,89+,90+,91+,92+,93+,112+/m1/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins


Eur J Med Chem 103: 175-84 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.046
BindingDB Entry DOI: 10.7270/Q2JH3P05
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50130487
PNG
(CHEMBL3633848)
Show SMILES CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC2=O)C(=O)N[C@@H](CO)C(O)=O)cc1
Show InChI InChI=1S/C117H170N24O32S2/c1-16-71-47-74(173-15)36-37-75(71)72-34-32-69(33-35-72)46-84(132-108(163)85(49-96(152)153)133-109(164)86(56-142)134-112(167)97(66(12)144)139-116(172)117(14,50-70-27-21-18-22-28-70)140-113(168)98(67(13)145)138-94(149)55-122-99(154)78(38-39-95(150)151)128-111(166)90-31-24-40-141(90)114(169)76(118)48-73-51-119-60-124-73)107(162)127-77(30-23-29-68-25-19-17-20-26-68)102(157)136-88-58-174-175-59-89(110(165)135-87(57-143)115(170)171)137-106(161)83(45-65(10)11)131-104(159)81(43-63(6)7)126-93(148)54-123-100(155)79(41-61(2)3)129-105(160)82(44-64(8)9)130-103(158)80(42-62(4)5)125-92(147)53-120-91(146)52-121-101(88)156/h17-22,25-28,32-37,47,51,60-67,76-90,97-98,142-145H,16,23-24,29-31,38-46,48-50,52-59,118H2,1-15H3,(H,119,124)(H,120,146)(H,121,156)(H,122,154)(H,123,155)(H,125,147)(H,126,148)(H,127,162)(H,128,166)(H,129,160)(H,130,158)(H,131,159)(H,132,163)(H,133,164)(H,134,167)(H,135,165)(H,136,157)(H,137,161)(H,138,149)(H,139,172)(H,140,168)(H,150,151)(H,152,153)(H,170,171)/t66-,67-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,97+,98+,117+/m1/s1
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n/an/an/an/a 130n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 30 mins


Eur J Med Chem 103: 175-84 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.046
BindingDB Entry DOI: 10.7270/Q2JH3P05
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50054793
PNG
(CHEMBL3341972)
Show SMILES CCCCCCc1c(C(=O)C[C@H](C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins follow...


Bioorg Med Chem Lett 27: 4770-4776 (2017)


BindingDB Entry DOI: 10.7270/Q2W098DS
More data for this
Ligand-Target Pair
TG 1019


(Homo sapiens (Human))
BDBM50054794
PNG
(CHEMBL3341971)
Show SMILES CCCCCCc1c(C(=O)C[C@@H](C)CC(O)=O)c2cc(Cl)ccc2n1C
Show InChI InChI=1S/C21H28ClNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)/t14-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Florida Institute of Technology

Curated by ChEMBL


Assay Description
Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins follow...


Bioorg Med Chem Lett 27: 4770-4776 (2017)


BindingDB Entry DOI: 10.7270/Q2W098DS
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50054787
PNG
(CHEMBL3318963)
Show SMILES Clc1ccc(cc1)C1(CC1)c1nnc2c(Oc3cccc(Cl)c3)cccn12
Show InChI InChI=1S/C21H15Cl2N3O/c22-15-8-6-14(7-9-15)21(10-11-21)20-25-24-19-18(5-2-12-26(19)20)27-17-4-1-3-16(23)13-17/h1-9,12-13H,10-11H2
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n/an/an/an/a 800n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair