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Compile Data Set for Download or QSAR

Found 492 hits with Last Name = 'angst' and Initial = 'd'   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50546172
PNG
(CHEMBL4762397)
Show SMILES CN(Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(cc4)C(C)(C)C)c3C)c12)C(=O)C=C
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n/an/a 0.0140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))		BDBM50586261
PNG
(CHEMBL5078689)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@H]3CCNC[C@@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.0500n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))		BDBM50586262
PNG
(CHEMBL5091113)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@@H]3CCNC[C@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Toll-like receptor 8


(Homo sapiens (Human))		BDBM50586259
PNG
(CHEMBL5090067)
Show SMILES CN1CCC(CC1)Nc1n[nH]c2cc(c(cc12)C1CC1)-c1ccnc(C)c1F
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM50586260
PNG
(CHEMBL5079910)
Show SMILES Cc1nccc(c1F)-c1cc2[nH]nc(N[C@H]3CCNC[C@@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.100n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259423
PNG
(US10457647, Example 22 | US11180460, Example 22 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r|
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127573
PNG
(US8791100, 71)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(F)c(CN2CC(C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H19ClF4N2O2/c1-11-6-12(2-4-16(11)21)18(20(23,24)25)26-15-3-5-17(22)13(7-15)8-27-9-14(10-27)19(28)29/h2-7,14,18,26H,8-10H2,1H3,(H,28,29)/t18-/m0/s1
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n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127572
PNG
(US8791100, 70)
Show SMILES Cc1ccc(N[C@@H](c2ccc(Cl)c(C)c2)C(F)(F)F)cc1CN1CC(C1)C(O)=O |r|
Show InChI InChI=1S/C21H22ClF3N2O2/c1-12-3-5-17(8-15(12)9-27-10-16(11-27)20(28)29)26-19(21(23,24)25)14-4-6-18(22)13(2)7-14/h3-8,16,19,26H,9-11H2,1-2H3,(H,28,29)/t19-/m0/s1
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n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259423
PNG
(US10457647, Example 22 | US11180460, Example 22 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r|
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/a7.530



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259423
PNG
(US10457647, Example 22 | US11180460, Example 22 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r|
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US10457647 (2019)


BindingDB Entry DOI: 10.7270/Q2KH0QPQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127560
PNG
(US8791100, 58)
Show SMILES CC[C@@H](Nc1cc(CNCCC(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C19H23Cl2N3O2/c1-3-17(13-4-5-15(20)12(2)8-13)24-18-9-14(16(21)11-23-18)10-22-7-6-19(25)26/h4-5,8-9,11,17,22H,3,6-7,10H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1
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n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259423
PNG
(US10457647, Example 22 | US11180460, Example 22 | ...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r|
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127506
PNG
(US8791100, 4)
Show SMILES CCC(Nc1ccc(C)c(CN2CC(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C22H27ClN2O2/c1-4-21(16-6-8-20(23)15(3)9-16)24-19-7-5-14(2)17(10-19)11-25-12-18(13-25)22(26)27/h5-10,18,21,24H,4,11-13H2,1-3H3,(H,26,27)
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n/an/a 0.200n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))		BDBM50586260
PNG
(CHEMBL5079910)
Show SMILES Cc1nccc(c1F)-c1cc2[nH]nc(N[C@H]3CCNC[C@@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127567
PNG
(US8791100, 65)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(Cl)c(CN2CC(C)(C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21Cl2F3N2O2/c1-12-7-13(3-5-16(12)22)18(21(24,25)26)27-15-4-6-17(23)14(8-15)9-28-10-20(2,11-28)19(29)30/h3-8,18,27H,9-11H2,1-2H3,(H,29,30)/t18-/m0/s1
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n/an/a 0.200n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM50586259
PNG
(CHEMBL5090067)
Show SMILES CN1CCC(CC1)Nc1n[nH]c2cc(c(cc12)C1CC1)-c1ccnc(C)c1F
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n/an/a 0.390n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259427
PNG
(US10457647, Example 26 | US11180460, Example 26 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US10457647 (2019)


BindingDB Entry DOI: 10.7270/Q2KH0QPQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127531
PNG
(US8791100, 29)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(Cl)c(CN2CC[C@H](C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21Cl2F3N2O2/c1-12-8-13(2-4-17(12)22)19(21(24,25)26)27-16-3-5-18(23)15(9-16)11-28-7-6-14(10-28)20(29)30/h2-5,8-9,14,19,27H,6-7,10-11H2,1H3,(H,29,30)/t14-,19+/m1/s1
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n/an/a 0.400n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259427
PNG
(US10457647, Example 26 | US11180460, Example 26 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127511
PNG
(US8791100, 9)
Show SMILES CCC(Nc1cc(C)cc(CN2CC(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C22H27ClN2O2/c1-4-21(17-5-6-20(23)15(3)9-17)24-19-8-14(2)7-16(10-19)11-25-12-18(13-25)22(26)27/h5-10,18,21,24H,4,11-13H2,1-3H3,(H,26,27)
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n/an/a 0.400n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259427
PNG
(US10457647, Example 26 | US11180460, Example 26 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127542
PNG
(US8791100, 40)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(C)c(CNCCC(O)=O)c1C)C(F)(F)F |r|
Show InChI InChI=1S/C21H24ClF3N2O2/c1-12-4-7-18(14(3)16(12)11-26-9-8-19(28)29)27-20(21(23,24)25)15-5-6-17(22)13(2)10-15/h4-7,10,20,26-27H,8-9,11H2,1-3H3,(H,28,29)/t20-/m0/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127586
PNG
(US8791100, 84)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1cc(CN2CC[C@H](C2)C(O)=O)c(Cl)cn1)C(F)(F)F |r|
Show InChI InChI=1S/C20H20Cl2F3N3O2/c1-11-6-12(2-3-15(11)21)18(20(23,24)25)27-17-7-14(16(22)8-26-17)10-28-5-4-13(9-28)19(29)30/h2-3,6-8,13,18H,4-5,9-10H2,1H3,(H,26,27)(H,29,30)/t13-,18+/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259427
PNG
(US10457647, Example 26 | US11180460, Example 26 | ...)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C |r|
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127557
PNG
(US8791100, 55)
Show SMILES CC[C@@H](Nc1cc(CN2CC[C@H](C2)C(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C21H25Cl2N3O2/c1-3-19(14-4-5-17(22)13(2)8-14)25-20-9-16(18(23)10-24-20)12-26-7-6-15(11-26)21(27)28/h4-5,8-10,15,19H,3,6-7,11-12H2,1-2H3,(H,24,25)(H,27,28)/t15-,19-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127508
PNG
(US8791100, 6)
Show SMILES CC[C@@H](Nc1cccc(c1)C(C)N1CC(C1)C(O)=O)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C22H27ClN2O2/c1-4-21(17-8-9-20(23)14(2)10-17)24-19-7-5-6-16(11-19)15(3)25-12-18(13-25)22(26)27/h5-11,15,18,21,24H,4,12-13H2,1-3H3,(H,26,27)/t15?,21-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259425
PNG
(US10457647, Example 24 | US11180460, Example 24 | ...)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO |r|
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PV6Q9F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259425
PNG
(US10457647, Example 24 | US11180460, Example 24 | ...)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO |r|
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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TBA

Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20R9SKR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259425
PNG
(US10457647, Example 24 | US11180460, Example 24 | ...)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO |r|
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US10457647 (2019)


BindingDB Entry DOI: 10.7270/Q2KH0QPQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM259425
PNG
(US10457647, Example 24 | US11180460, Example 24 | ...)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO |r|
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...

US Patent US9512084 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5FMH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50546180
PNG
(CHEMBL4749522)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(CC3)C(=O)\C=C\CN3CCCC3)c12 |t:31|
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TBA

Assay Description
Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00317
BindingDB Entry DOI: 10.7270/Q20K2D40
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127581
PNG
(US8791100, 79)
Show SMILES CC[C@@H](Nc1cc(CN2CC(C2)C(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C20H23Cl2N3O2/c1-3-18(13-4-5-16(21)12(2)6-13)24-19-7-14(17(22)8-23-19)9-25-10-15(11-25)20(26)27/h4-8,15,18H,3,9-11H2,1-2H3,(H,23,24)(H,26,27)/t18-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))		BDBM50586262
PNG
(CHEMBL5091113)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@@H]3CCNC[C@H]3F)c2cc1C1CC1 |r|
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TBA

Assay Description
Antagonist activity at human TLR8 expressed in human whole blood assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins follow...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127535
PNG
(US8791100, 33)
Show SMILES CC[C@@H](Nc1ccc(C)c(CN2CC(C2)C(O)=O)c1C)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C23H29ClN2O2/c1-5-21(17-7-8-20(24)15(3)10-17)25-22-9-6-14(2)19(16(22)4)13-26-11-18(12-26)23(27)28/h6-10,18,21,25H,5,11-13H2,1-4H3,(H,27,28)/t21-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))		BDBM50586256
PNG
(CHEMBL5085458)
Show SMILES COc1cc2c(NC3CCN(C)CC3)n[nH]c2cc1-c1ccnc(C)c1F
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TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127588
PNG
(US8791100, 86 | US8791100, 87)
Show SMILES CC[C@@H](Nc1cc(CN2CCC(C)(C2)C(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1 |r,w:11.14|
Show InChI InChI=1S/C22H27Cl2N3O2/c1-4-19(15-5-6-17(23)14(2)9-15)26-20-10-16(18(24)11-25-20)12-27-8-7-22(3,13-27)21(28)29/h5-6,9-11,19H,4,7-8,12-13H2,1-3H3,(H,25,26)(H,28,29)/t19-,22?/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127570
PNG
(US8791100, 68)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(Cl)c(CN2CC(C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H19Cl2F3N2O2/c1-11-6-12(2-4-16(11)21)18(20(23,24)25)26-15-3-5-17(22)13(7-15)8-27-9-14(10-27)19(28)29/h2-7,14,18,26H,8-10H2,1H3,(H,28,29)/t18-/m0/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127536
PNG
(US8791100, 34)
Show SMILES CCc1ccc(N[C@@H](c2ccc(Cl)c(C)c2)C(F)(F)F)cc1CN1CC[C@H](C1)C(O)=O |r|
Show InChI InChI=1S/C23H26ClF3N2O2/c1-3-15-4-6-19(11-18(15)13-29-9-8-17(12-29)22(30)31)28-21(23(25,26)27)16-5-7-20(24)14(2)10-16/h4-7,10-11,17,21,28H,3,8-9,12-13H2,1-2H3,(H,30,31)/t17-,21+/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127580
PNG
(US8791100, 78)
Show SMILES CC[C@@H](Nc1ccnc(CN2CC(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C20H24ClN3O2/c1-3-19(14-4-5-18(21)13(2)8-14)23-16-6-7-22-17(9-16)12-24-10-15(11-24)20(25)26/h4-9,15,19H,3,10-12H2,1-2H3,(H,22,23)(H,25,26)/t19-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127571
PNG
(US8791100, 69)
Show SMILES Cc1cc(ccc1Cl)C(Nc1ccc(c(CN2CC(C2)C(O)=O)c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19ClF6N2O2/c1-11-6-12(2-5-17(11)22)18(21(26,27)28)29-15-3-4-16(20(23,24)25)13(7-15)8-30-9-14(10-30)19(31)32/h2-7,14,18,29H,8-10H2,1H3,(H,31,32)
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n/an/a 0.800n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127530
PNG
(US8791100, 28)
Show SMILES CC[C@@H](Nc1ccc(C)c(CN2CC(C)(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C23H29ClN2O2/c1-5-21(17-7-9-20(24)16(3)10-17)25-19-8-6-15(2)18(11-19)12-26-13-23(4,14-26)22(27)28/h6-11,21,25H,5,12-14H2,1-4H3,(H,27,28)/t21-/m1/s1
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n/an/a 0.800n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127569
PNG
(US8791100, 67)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1cccc(CN2CC(C2)C(O)=O)c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H20ClF3N2O2/c1-12-7-14(5-6-17(12)21)18(20(22,23)24)25-16-4-2-3-13(8-16)9-26-10-15(11-26)19(27)28/h2-8,15,18,25H,9-11H2,1H3,(H,27,28)/t18-/m0/s1
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n/an/a 0.800n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127534
PNG
(US8791100, 32)
Show SMILES CC[C@@H](Nc1ccc(C)c(CN2CC[C@H](C2)C(O)=O)c1C)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C24H31ClN2O2/c1-5-22(18-7-8-21(25)16(3)12-18)26-23-9-6-15(2)20(17(23)4)14-27-11-10-19(13-27)24(28)29/h6-9,12,19,22,26H,5,10-11,13-14H2,1-4H3,(H,28,29)/t19-,22-/m1/s1
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n/an/a 0.800n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127540
PNG
(US8791100, 38)
Show SMILES CC[C@@H](Nc1ccc(Cl)c(CN2CC[C@H](C2)C(O)=O)c1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C22H26Cl2N2O2/c1-3-21(15-4-6-19(23)14(2)10-15)25-18-5-7-20(24)17(11-18)13-26-9-8-16(12-26)22(27)28/h4-7,10-11,16,21,25H,3,8-9,12-13H2,1-2H3,(H,27,28)/t16-,21-/m1/s1
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n/an/a 0.800n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127541
PNG
(US8791100, 39)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1cccc(CN2CC(C2)C(O)=O)c1C)C(F)(F)F |r|
Show InChI InChI=1S/C21H22ClF3N2O2/c1-12-8-14(6-7-17(12)22)19(21(23,24)25)26-18-5-3-4-15(13(18)2)9-27-10-16(11-27)20(28)29/h3-8,16,19,26H,9-11H2,1-2H3,(H,28,29)/t19-/m0/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127545
PNG
(US8791100, 43)
Show SMILES CC[C@@H](Nc1ccc(Cl)c(CN2CC[C@H](C2)C(O)=O)c1)c1cc(C)c(Cl)c(C)c1 |r|
Show InChI InChI=1S/C23H28Cl2N2O2/c1-4-21(17-9-14(2)22(25)15(3)10-17)26-19-5-6-20(24)18(11-19)13-27-8-7-16(12-27)23(28)29/h5-6,9-11,16,21,26H,4,7-8,12-13H2,1-3H3,(H,28,29)/t16-,21-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127524
PNG
(US8791100, 22)
Show SMILES CC[C@@H](Nc1ccc(C)c(CN2CC(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C22H27ClN2O2/c1-4-21(16-6-8-20(23)15(3)9-16)24-19-7-5-14(2)17(10-19)11-25-12-18(13-25)22(26)27/h5-10,18,21,24H,4,11-13H2,1-3H3,(H,26,27)/t21-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127587
PNG
(US8791100, 85)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1cc(CNCCC(O)=O)c(Cl)cn1)C(F)(F)F |r|
Show InChI InChI=1S/C18H18Cl2F3N3O2/c1-10-6-11(2-3-13(10)19)17(18(21,22)23)26-15-7-12(14(20)9-25-15)8-24-5-4-16(27)28/h2-3,6-7,9,17,24H,4-5,8H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127532
PNG
(US8791100, 30)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(C)c(CN2CC[C@H](C2)C(O)=O)c1C)C(F)(F)F |r|
Show InChI InChI=1S/C23H26ClF3N2O2/c1-13-4-7-20(15(3)18(13)12-29-9-8-17(11-29)22(30)31)28-21(23(25,26)27)16-5-6-19(24)14(2)10-16/h4-7,10,17,21,28H,8-9,11-12H2,1-3H3,(H,30,31)/t17-,21+/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM127505
PNG
(US8791100, 3)
Show SMILES CC[C@@H](Nc1cccc(CN2CC(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1 |r|
Show InChI InChI=1S/C21H25ClN2O2/c1-3-20(16-7-8-19(22)14(2)9-16)23-18-6-4-5-15(10-18)11-24-12-17(13-24)21(25)26/h4-10,17,20,23H,3,11-13H2,1-2H3,(H,25,26)/t20-/m1/s1
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Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...

US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
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