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Compile Data Set for Download or QSAR

Found 4445 hits with Last Name = 'lau' and Initial = 's'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50238182
PNG
(CHEMBL4100860)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(CCCO)nc1-c1ccc(F)cc1
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0.0700n/an/an/an/an/an/an/an/a



Eberhard Karls University T£bingen

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H][D-Ala2,D-Leu5]enkephalin to Opioid receptor delta 1 in the rat brain homogenate


J Med Chem 60: 5613-5637 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00316
BindingDB Entry DOI: 10.7270/Q2V98BCK
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM29611
PNG
(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
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0.0900n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system by mass...


ACS Med Chem Lett 7: 100-4 (2016)


BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM29611
PNG
(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)
Show SMILES COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
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0.170n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50034110
PNG
(CHEMBL15060 | Melatonin,2-Phenyl | N-[2-(5-Methoxy...)
Show SMILES COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
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0.210n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.230n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50034110
PNG
(CHEMBL15060 | Melatonin,2-Phenyl | N-[2-(5-Methoxy...)
Show SMILES COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
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0.260n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50181362
PNG
((R)-(+)-7,9-difluoro-5-[4-(2-piperidin-1-ylethoxy)...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(F)cc(F)cc4-c3ccc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H27F2NO3/c31-21-17-26-25-10-6-20-16-22(34)7-11-24(20)28(25)29(36-30(26)27(32)18-21)19-4-8-23(9-5-19)35-15-14-33-12-2-1-3-13-33/h4-11,16-18,29,34H,1-3,12-15H2/t29-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from ERalpha


J Med Chem 49: 843-6 (2006)


Article DOI: 10.1021/jm0509795
BindingDB Entry DOI: 10.7270/Q20R9Q60
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50238177
PNG
(CHEMBL4098072)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1ccc(F)cc1
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0.350n/an/an/an/an/an/an/an/a



Eberhard Karls University T£bingen

Curated by ChEMBL




J Med Chem 60: 5613-5637 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00316
BindingDB Entry DOI: 10.7270/Q2V98BCK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor beta


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50181362
PNG
((R)-(+)-7,9-difluoro-5-[4-(2-piperidin-1-ylethoxy)...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(F)cc(F)cc4-c3ccc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H27F2NO3/c31-21-17-26-25-10-6-20-16-22(34)7-11-24(20)28(25)29(36-30(26)27(32)18-21)19-4-8-23(9-5-19)35-15-14-33-12-2-1-3-13-33/h4-11,16-18,29,34H,1-3,12-15H2/t29-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from ERbeta


J Med Chem 49: 843-6 (2006)


Article DOI: 10.1021/jm0509795
BindingDB Entry DOI: 10.7270/Q20R9Q60
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50161746
PNG
((R)-3-(3-(4-fluorophenylsulfonamido)-1,2,3,4-tetra...)
Show SMILES OC(=O)CCn1c2CC[C@H](Cc2c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to thromboxane receptor


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50128396
PNG
(2-(3-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1cccc(c1)C1CCc2cc(O)ccc2N1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H34N2O3/c32-25-6-4-5-23(19-25)28-13-9-24-20-26(33)10-14-29(24)31(28)21-22-7-11-27(12-8-22)34-18-17-30-15-2-1-3-16-30/h4-8,10-12,14,19-20,28,32-33H,1-3,9,13,15-18,21H2
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0.600n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50128392
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1CCc2cc(O)ccc2N1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H34N2O3/c32-25-9-6-23(7-10-25)28-14-8-24-20-26(33)11-15-29(24)31(28)21-22-4-12-27(13-5-22)34-19-18-30-16-2-1-3-17-30/h4-7,9-13,15,20,28,32-33H,1-3,8,14,16-19,21H2
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0.600n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50043289
PNG
(CHEMBL34730 | N-[2-(6-Chloro-5-methoxy-1H-indol-3-...)
Show SMILES COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
Show InChI InChI=1S/C13H15ClN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)
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0.660n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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0.720n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50128402
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-pyrrolidin-1-yl-ethox...)
Show SMILES Oc1ccc(cc1)C1CCc2cc(O)ccc2N1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H30N2O3/c30-23-8-3-20(4-9-23)26-13-5-21-19-24(31)10-14-27(21)29(26)22-6-11-25(12-7-22)32-18-17-28-15-1-2-16-28/h3-4,6-12,14,19,26,30-31H,1-2,5,13,15-18H2
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50128394
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-pyrrolidin-1-yl-ethox...)
Show SMILES Oc1ccc(cc1)C1CCc2cc(O)ccc2N1Cc1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H32N2O3/c31-24-8-5-22(6-9-24)27-13-7-23-19-25(32)10-14-28(23)30(27)20-21-3-11-26(12-4-21)33-18-17-29-15-1-2-16-29/h3-6,8-12,14,19,27,31-32H,1-2,7,13,15-18,20H2
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1.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333869
PNG
((R)-2-(3-chloro-7-(4-fluoro-N-methylphenylsulfonam...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H20ClFN2O4S/c1-24(30(28,29)16-6-3-14(23)4-7-16)15-5-9-19-18(11-21(26)27)17-8-2-13(22)10-20(17)25(19)12-15/h2-4,6-8,10,15H,5,9,11-12H2,1H3,(H,26,27)/t15-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333868
PNG
((R)-2-(3-fluoro-7-(4-fluoro-N-methylphenylsulfonam...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H20F2N2O4S/c1-24(30(28,29)16-6-2-13(22)3-7-16)15-5-9-19-18(11-21(26)27)17-8-4-14(23)10-20(17)25(19)12-15/h2-4,6-8,10,15H,5,9,11-12H2,1H3,(H,26,27)/t15-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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1.11n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333850
PNG
((R)-2-(7-(4-fluoro-N-(4-fluorobenzyl)phenylsulfona...)
Show SMILES OC(=O)Cc1c2CC[C@H](Cn2c2ccccc12)N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H24F2N2O4S/c28-19-7-5-18(6-8-19)16-31(36(34,35)22-12-9-20(29)10-13-22)21-11-14-26-24(15-27(32)33)23-3-1-2-4-25(23)30(26)17-21/h1-10,12-13,21H,11,14-17H2,(H,32,33)/t21-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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1.48n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 92: 8734-8 (1995)


Article DOI: 10.1073/pnas.92.19.8734
BindingDB Entry DOI: 10.7270/Q2GH9GGM
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50161745
PNG
(CHEMBL179036 | {3-[((R)-4-Fluoro-benzenesulfonyl)-...)
Show SMILES CN([C@@H]1CCc2c(C1)c1ccccc1n2CC(O)=O)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50238183
PNG
(CHEMBL4071012)
Show SMILES Fc1ccc(cc1)-c1nc(SCCNC(=O)C=C)[nH]c1-c1ccnc(Nc2ccccc2)c1
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1.60n/an/an/an/an/an/an/an/a



Eberhard Karls University T£bingen

Curated by ChEMBL




J Med Chem 60: 5613-5637 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00316
BindingDB Entry DOI: 10.7270/Q2V98BCK
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333844
PNG
((R)-2-(4-fluoro-7-(4-fluoro-N-methylphenylsulfonam...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H20F2N2O4S/c1-24(30(28,29)15-8-5-13(22)6-9-15)14-7-10-19-17(11-20(26)27)16-3-2-4-18(23)21(16)25(19)12-14/h2-6,8-9,14H,7,10-12H2,1H3,(H,26,27)/t14-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333848
PNG
((R)-2-(7-(4-fluoro-N-pentylphenylsulfonamido)-6,7,...)
Show SMILES CCCCCN([C@@H]1CCc2c(CC(O)=O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H29FN2O4S/c1-2-3-6-15-28(33(31,32)20-12-9-18(26)10-13-20)19-11-14-24-22(16-25(29)30)21-7-4-5-8-23(21)27(24)17-19/h4-5,7-10,12-13,19H,2-3,6,11,14-17H2,1H3,(H,29,30)/t19-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333870
PNG
((R)-2-(7-(4-fluoro-N-methylphenylsulfonamido)-3-(t...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(cc3n2C1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H20F4N2O4S/c1-27(33(31,32)16-6-3-14(23)4-7-16)15-5-9-19-18(11-21(29)30)17-8-2-13(22(24,25)26)10-20(17)28(19)12-15/h2-4,6-8,10,15H,5,9,11-12H2,1H3,(H,29,30)/t15-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50128400
PNG
(2-Phenyl-1-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-1,...)
Show SMILES Oc1ccc2N(Cc3ccc(OCCN4CCCCC4)cc3)C(CCc2c1)c1ccccc1
Show InChI InChI=1S/C29H34N2O2/c32-26-12-16-29-25(21-26)11-15-28(24-7-3-1-4-8-24)31(29)22-23-9-13-27(14-10-23)33-20-19-30-17-5-2-6-18-30/h1,3-4,7-10,12-14,16,21,28,32H,2,5-6,11,15,17-20,22H2
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1.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333847
PNG
((R)-2-(7-(N-ethyl-4-fluorophenylsulfonamido)-6,7,8...)
Show SMILES CCN([C@@H]1CCc2c(CC(O)=O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H23FN2O4S/c1-2-25(30(28,29)17-10-7-15(23)8-11-17)16-9-12-21-19(13-22(26)27)18-5-3-4-6-20(18)24(21)14-16/h3-8,10-11,16H,2,9,12-14H2,1H3,(H,26,27)/t16-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333495
PNG
((R)-2-(2-chloro-8-(4-fluoro-N-methylphenylsulfonam...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(Cl)nc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H19ClFN3O4S/c1-24(30(28,29)14-5-2-12(22)3-6-14)13-4-8-17-16(10-19(26)27)15-7-9-18(21)23-20(15)25(17)11-13/h2-3,5-7,9,13H,4,8,10-11H2,1H3,(H,26,27)/t13-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay


Bioorg Med Chem Lett 21: 841-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.084
BindingDB Entry DOI: 10.7270/Q24J0FCP
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333496
PNG
((R)-2-(8-(4-fluoro-N-methylphenylsulfonamido)-2-(4...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(nc3n2C1)-c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H23F2N3O4S/c1-30(36(34,35)20-9-6-18(28)7-10-20)19-8-13-24-22(14-25(32)33)21-11-12-23(29-26(21)31(24)15-19)16-2-4-17(27)5-3-16/h2-7,9-12,19H,8,13-15H2,1H3,(H,32,33)/t19-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay


Bioorg Med Chem Lett 21: 841-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.084
BindingDB Entry DOI: 10.7270/Q24J0FCP
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333872
PNG
((R)-2-(7-(4-fluoro-N-methylphenylsulfonamido)-3-ph...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(cc3n2C1)-c1ccccc1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H25FN2O4S/c1-29(35(33,34)22-11-8-20(28)9-12-22)21-10-14-25-24(16-27(31)32)23-13-7-19(15-26(23)30(25)17-21)18-5-3-2-4-6-18/h2-9,11-13,15,21H,10,14,16-17H2,1H3,(H,31,32)/t21-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50128403
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1CCc2cc(O)ccc2N1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H32N2O3/c31-24-9-4-21(5-10-24)27-14-6-22-20-25(32)11-15-28(22)30(27)23-7-12-26(13-8-23)33-19-18-29-16-2-1-3-17-29/h4-5,7-13,15,20,27,31-32H,1-3,6,14,16-19H2
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2.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333876
PNG
((R)-2-(2,3-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3cc(F)c(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-7-19-16(9-21(27)28)15-8-17(23)18(24)10-20(15)26(19)11-13/h2-3,5-6,8,10,13H,4,7,9,11H2,1H3,(H,27,28)/t13-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50296980
PNG
((R)-2-(7-(4-fluoro-N-methylphenylsulfonamido)-6,7,...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50296980
PNG
((R)-2-(7-(4-fluoro-N-methylphenylsulfonamido)-6,7,...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay


Bioorg Med Chem Lett 21: 841-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.084
BindingDB Entry DOI: 10.7270/Q24J0FCP
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50128402
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-pyrrolidin-1-yl-ethox...)
Show SMILES Oc1ccc(cc1)C1CCc2cc(O)ccc2N1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H30N2O3/c30-23-8-3-20(4-9-23)26-13-5-21-19-24(31)10-14-27(21)29(26)22-6-11-25(12-7-22)32-18-17-28-15-1-2-16-28/h3-4,6-12,14,19,26,30-31H,1-2,5,13,15-18H2
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3.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor beta


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333494
PNG
((R)-2-(8-(4-fluoro-N-methylphenylsulfonamido)-6,7,...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3cccnc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-18-17(11-19(25)26)16-3-2-10-22-20(16)24(18)12-14/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26)/t14-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay


Bioorg Med Chem Lett 21: 841-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.084
BindingDB Entry DOI: 10.7270/Q24J0FCP
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333502
PNG
((R)-2-(8-(1-(4-fluorophenyl)-N-methylcyclobutaneca...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3cccnc3n2C1)C(=O)C1(CCC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H26FN3O3/c1-28(24(32)25(11-3-12-25)16-5-7-17(26)8-6-16)18-9-10-21-20(14-22(30)31)19-4-2-13-27-23(19)29(21)15-18/h2,4-8,13,18H,3,9-12,14-15H2,1H3,(H,30,31)/t18-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay


Bioorg Med Chem Lett 21: 841-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.084
BindingDB Entry DOI: 10.7270/Q24J0FCP
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333497
PNG
(2-((R)-8-((R)-2-(4-fluorophenyl)-N-methylpropanami...)
Show SMILES C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(O)=O)c3cccnc3n2C1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H24FN3O3/c1-14(15-5-7-16(24)8-6-15)23(30)26(2)17-9-10-20-19(12-21(28)29)18-4-3-11-25-22(18)27(20)13-17/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,28,29)/t14-,17-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay


Bioorg Med Chem Lett 21: 841-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.084
BindingDB Entry DOI: 10.7270/Q24J0FCP
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333500
PNG
((R)-2-(8-(1-(4-fluorophenyl)-N-methylcyclopropanec...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3cccnc3n2C1)C(=O)C1(CC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H24FN3O3/c1-27(23(31)24(10-11-24)15-4-6-16(25)7-5-15)17-8-9-20-19(13-21(29)30)18-3-2-12-26-22(18)28(20)14-17/h2-7,12,17H,8-11,13-14H2,1H3,(H,29,30)/t17-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay


Bioorg Med Chem Lett 21: 841-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.084
BindingDB Entry DOI: 10.7270/Q24J0FCP
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333851
PNG
((R)-2-(7-(4-fluoro-N-(2,2,2-trifluoroethyl)phenyls...)
Show SMILES OC(=O)Cc1c2CC[C@H](Cn2c2ccccc12)N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H20F4N2O4S/c23-14-5-8-16(9-6-14)33(31,32)28(13-22(24,25)26)15-7-10-20-18(11-21(29)30)17-3-1-2-4-19(17)27(20)12-15/h1-6,8-9,15H,7,10-13H2,(H,29,30)/t15-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333843
PNG
((R)-2-(3-chloro-2-fluoro-7-(4-fluoro-N-methylpheny...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3cc(F)c(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19ClF2N2O4S/c1-25(31(29,30)14-5-2-12(23)3-6-14)13-4-7-19-16(9-21(27)28)15-8-18(24)17(22)10-20(15)26(19)11-13/h2-3,5-6,8,10,13H,4,7,9,11H2,1H3,(H,27,28)/t13-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333491
PNG
((R)-2-(8-(1-(4-fluorophenyl)-N-methylcyclopentanec...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3cccnc3n2C1)C(=O)C1(CCCC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H28FN3O3/c1-29(25(33)26(12-2-3-13-26)17-6-8-18(27)9-7-17)19-10-11-22-21(15-23(31)32)20-5-4-14-28-24(20)30(22)16-19/h4-9,14,19H,2-3,10-13,15-16H2,1H3,(H,31,32)/t19-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay


Bioorg Med Chem Lett 21: 841-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.084
BindingDB Entry DOI: 10.7270/Q24J0FCP
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50128400
PNG
(2-Phenyl-1-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-1,...)
Show SMILES Oc1ccc2N(Cc3ccc(OCCN4CCCCC4)cc3)C(CCc2c1)c1ccccc1
Show InChI InChI=1S/C29H34N2O2/c32-26-12-16-29-25(21-26)11-15-28(24-7-3-1-4-8-24)31(29)22-23-9-13-27(14-10-23)33-20-19-30-17-5-2-6-18-30/h1,3-4,7-10,12-14,16,21,28,32H,2,5-6,11,15,17-20,22H2
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4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor beta


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50157905
PNG
(CHEMBL3781993)
Show SMILES CN1CCN(CC1)c1ccc(NC(=O)c2c(Nc3ccnc(N)n3)cc[nH]c2=O)cc1
Show InChI InChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30)
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4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubate...


ACS Med Chem Lett 7: 100-4 (2016)


BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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