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Compile Data Set for Download or QSAR

Found 442 hits with Last Name = 'swinamer' and Initial = 'a'   
Target
(Institution)
LigandTarget
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
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360293
PNG
(CHEMBL1933280 | US9150577, 81)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2ccccc12
Show InChI InChI=1S/C22H21N5O2/c1-2-26-17-7-4-3-6-16(17)24-22(26)25-20(28)15-9-8-14-12-19-21(29)23-10-5-11-27(19)18(14)13-15/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,23,29)(H,24,25,28)
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n/an/a 1n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360301
PNG
(CHEMBL1933288 | US9150577, 93)
Show SMILES C[C@@H]1CCNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1nc2ccccc2n1CCCN(C)C
Show InChI InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319985
PNG
(CHEMBL1083622 | N-(3,3-bis(4-fluorophenyl)propyl)-...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)N1CCC(CC1)Oc1cnccn1)c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N4O2/c26-20-5-1-18(2-6-20)23(19-3-7-21(27)8-4-19)9-12-30-25(32)31-15-10-22(11-16-31)33-24-17-28-13-14-29-24/h1-8,13-14,17,22-23H,9-12,15-16H2,(H,30,32)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360291
PNG
(CHEMBL1933278 | US9150577, 114)
Show SMILES O=C(Nc1cnn(Cc2ccncc2)c1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C22H20N6O2/c29-21(26-18-12-25-27(14-18)13-15-4-7-23-8-5-15)17-3-2-16-10-20-22(30)24-6-1-9-28(20)19(16)11-17/h2-5,7-8,10-12,14H,1,6,9,13H2,(H,24,30)(H,26,29)
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n/an/a 2n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50215054
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(6...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,42)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of Jnk2


Bioorg Med Chem Lett 17: 4242-7 (2007)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319986
PNG
(CHEMBL1085743 | N-(3,3-bis(4-fluorophenyl)propyl)-...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)N1CCC(C1)c1cnccn1)c1ccc(F)cc1
Show InChI InChI=1S/C24H24F2N4O/c25-20-5-1-17(2-6-20)22(18-3-7-21(26)8-4-18)9-11-29-24(31)30-14-10-19(16-30)23-15-27-12-13-28-23/h1-8,12-13,15,19,22H,9-11,14,16H2,(H,29,31)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50277623
PNG
(CHEMBL451523 | N-(5-tert-butyl-2-methoxy-3-(3-(4-(...)
Show SMILES COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of JNK2alpha2 (unknown origin) by by exchange curve binding kinetic analysis


Bioorg Med Chem Lett 19: 2386-91 (2009)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50361851
PNG
(CHEMBL1938803 | US9150577, 55)
Show SMILES O=C(Nc1nc2ccccc2[nH]1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C20H17N5O2/c26-18(24-20-22-14-4-1-2-5-15(14)23-20)13-7-6-12-10-17-19(27)21-8-3-9-25(17)16(12)11-13/h1-2,4-7,10-11H,3,8-9H2,(H,21,27)(H2,22,23,24,26)
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n/an/a 4n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RSK2 phosphorylation by luminescence assay


Bioorg Med Chem Lett 22: 733-7 (2011)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360300
PNG
(CHEMBL1933287 | US9150577, 105)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2cccnc12
Show InChI InChI=1S/C21H20N6O2/c1-2-26-18-15(5-3-8-22-18)24-21(26)25-19(28)14-7-6-13-11-17-20(29)23-9-4-10-27(17)16(13)12-14/h3,5-8,11-12H,2,4,9-10H2,1H3,(H,23,29)(H,24,25,28)
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n/an/a 4n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319984
PNG
(4-(pyrimidin-2-yloxy)-N-(2-(trifluoromethoxy)benzy...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(CC1)Oc1ncccn1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-5-2-1-4-13(15)12-24-17(26)25-10-6-14(7-11-25)27-16-22-8-3-9-23-16/h1-5,8-9,14H,6-7,10-12H2,(H,24,26)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319986
PNG
(CHEMBL1085743 | N-(3,3-bis(4-fluorophenyl)propyl)-...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)N1CCC(C1)c1cnccn1)c1ccc(F)cc1
Show InChI InChI=1S/C24H24F2N4O/c25-20-5-1-17(2-6-20)22(18-3-7-21(26)8-4-18)9-11-29-24(31)30-14-10-19(16-30)23-15-27-12-13-28-23/h1-8,12-13,15,19,22H,9-11,14,16H2,(H,29,31)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase assessed as [2-3H]-trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396463
PNG
(CHEMBL2170611)
Show SMILES CC(=O)N1CCC(CC1)c1cc(C)c(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C17H21F3N4O2/c1-9-7-13(11-3-5-24(6-4-11)10(2)25)14(17(18,19)20)8-12(9)15(26)23-16(21)22/h7-8,11H,3-6H2,1-2H3,(H4,21,22,23,26)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360297
PNG
(CHEMBL1933284)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2cc(Cl)ccc12
Show InChI InChI=1S/C22H20ClN5O2/c1-2-27-17-7-6-15(23)12-16(17)25-22(27)26-20(29)14-5-4-13-10-19-21(30)24-8-3-9-28(19)18(13)11-14/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,30)(H,25,26,29)
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n/an/a 6n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396469
PNG
(CHEMBL2170610)
Show SMILES CC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25)
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360289
PNG
(CHEMBL1933149 | US9150577, 33)
Show SMILES O=C(Nc1cnn(CC2CCCCC2)c1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C23H27N5O2/c29-22(26-19-13-25-27(15-19)14-16-5-2-1-3-6-16)18-8-7-17-11-21-23(30)24-9-4-10-28(21)20(17)12-18/h7-8,11-13,15-16H,1-6,9-10,14H2,(H,24,30)(H,26,29)
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n/an/a 7n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319983
PNG
(3-(pyridin-4-yl)-N-(2-(trifluoromethoxy)benzyl)pyr...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(C1)c1ccncc1
Show InChI InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11-23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319982
PNG
(CHEMBL1085746 | N-(2,4-dichlorobenzyl)-4-(pyridin-...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C18H19Cl2N3O2/c19-14-2-1-13(17(20)11-14)12-22-18(24)23-9-5-16(6-10-23)25-15-3-7-21-8-4-15/h1-4,7-8,11,16H,5-6,9-10,12H2,(H,22,24)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360292
PNG
(CHEMBL1933279 | US9150577, 64)
Show SMILES Cn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2ccccc12
Show InChI InChI=1S/C21H19N5O2/c1-25-16-6-3-2-5-15(16)23-21(25)24-19(27)14-8-7-13-11-18-20(28)22-9-4-10-26(18)17(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,28)(H,23,24,27)
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n/an/a 9n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360292
PNG
(CHEMBL1933279 | US9150577, 64)
Show SMILES Cn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2ccccc12
Show InChI InChI=1S/C21H19N5O2/c1-25-16-6-3-2-5-15(16)23-21(25)24-19(27)14-8-7-13-11-18-20(28)22-9-4-10-26(18)17(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,28)(H,23,24,27)
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n/an/a 9n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RSK2 phosphorylation by luminescence assay


Bioorg Med Chem Lett 22: 733-7 (2011)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360290
PNG
(CHEMBL1933277)
Show SMILES O=C(Nc1cnn(Cc2ccccn2)c1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C22H20N6O2/c29-21(26-18-12-25-27(14-18)13-17-4-1-2-7-23-17)16-6-5-15-10-20-22(30)24-8-3-9-28(20)19(15)11-16/h1-2,4-7,10-12,14H,3,8-9,13H2,(H,24,30)(H,26,29)
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n/an/a 10n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396471
PNG
(CHEMBL2170608)
Show SMILES COCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50305598
PNG
(1-4-(1H-pyrrol-1-yl)-N-[4-(trifluoromethoxy)phenyl...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)n2cccc2)cc1
Show InChI InChI=1S/C17H18F3N3O2/c18-17(19,20)25-15-5-3-13(4-6-15)21-16(24)23-11-7-14(8-12-23)22-9-1-2-10-22/h1-6,9-10,14H,7-8,11-12H2,(H,21,24)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396470
PNG
(CHEMBL2170609)
Show SMILES CCC(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C17H21F3N4O2/c1-2-14(25)24-7-5-10(6-8-24)12-4-3-11(15(26)23-16(21)22)9-13(12)17(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H4,21,22,23,26)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360288
PNG
(CHEMBL1933148 | US9150577, 23)
Show SMILES Cn1cc(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)cn1
Show InChI InChI=1S/C17H17N5O2/c1-21-10-13(9-19-21)20-16(23)12-4-3-11-7-15-17(24)18-5-2-6-22(15)14(11)8-12/h3-4,7-10H,2,5-6H2,1H3,(H,18,24)(H,20,23)
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n/an/a 11n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RSK2 phosphorylation by luminescence assay


Bioorg Med Chem Lett 22: 733-7 (2011)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360288
PNG
(CHEMBL1933148 | US9150577, 23)
Show SMILES Cn1cc(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)cn1
Show InChI InChI=1S/C17H17N5O2/c1-21-10-13(9-19-21)20-16(23)12-4-3-11-7-15-17(24)18-5-2-6-22(15)14(11)8-12/h3-4,7-10H,2,5-6H2,1H3,(H,18,24)(H,20,23)
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n/an/a 11n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360298
PNG
(CHEMBL1933285 | US9150577, 53)
Show SMILES CCn1c(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)nc2ccc(Cl)cc12
Show InChI InChI=1S/C22H20ClN5O2/c1-2-27-18-12-15(23)6-7-16(18)25-22(27)26-20(29)14-5-4-13-10-19-21(30)24-8-3-9-28(19)17(13)11-14/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,30)(H,25,26,29)
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n/an/a 12n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305598
PNG
(1-4-(1H-pyrrol-1-yl)-N-[4-(trifluoromethoxy)phenyl...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)n2cccc2)cc1
Show InChI InChI=1S/C17H18F3N3O2/c18-17(19,20)25-15-5-3-13(4-6-15)21-16(24)23-11-7-14(8-12-23)22-9-1-2-10-22/h1-6,9-10,14H,7-8,11-12H2,(H,21,24)
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n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319985
PNG
(CHEMBL1083622 | N-(3,3-bis(4-fluorophenyl)propyl)-...)
Show SMILES Fc1ccc(cc1)C(CCNC(=O)N1CCC(CC1)Oc1cnccn1)c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N4O2/c26-20-5-1-18(2-6-20)23(19-3-7-21(27)8-4-19)9-12-30-25(32)31-15-10-22(11-16-31)33-24-17-28-13-14-29-24/h1-8,13-14,17,22-23H,9-12,15-16H2,(H,30,32)
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase assessed as [2-3H]-trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360287
PNG
(CHEMBL1933147)
Show SMILES O=C(Nc1cc(Cc2ccccc2)no1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C23H20N4O3/c28-22(25-21-14-18(26-30-21)11-15-5-2-1-3-6-15)17-8-7-16-12-20-23(29)24-9-4-10-27(20)19(16)13-17/h1-3,5-8,12-14H,4,9-11H2,(H,24,29)(H,25,28)
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n/an/a 13n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319987
PNG
(4-(pyridin-4-yloxy)-N-(2-(trifluoromethoxy)benzyl)...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(CC1)Oc1ccncc1
Show InChI InChI=1S/C19H20F3N3O3/c20-19(21,22)28-17-4-2-1-3-14(17)13-24-18(26)25-11-7-16(8-12-25)27-15-5-9-23-10-6-15/h1-6,9-10,16H,7-8,11-13H2,(H,24,26)
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n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360302
PNG
(CHEMBL1933289 | US9150577, 94)
Show SMILES C[C@H]1CCNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1nc2ccccc2n1CCCN(C)C
Show InChI InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396435
PNG
(CHEMBL2170617)
Show SMILES Cn1ccnc1C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C19H21F3N6O2/c1-27-9-6-25-15(27)17(30)28-7-4-11(5-8-28)13-3-2-12(16(29)26-18(23)24)10-14(13)19(20,21)22/h2-3,6,9-11H,4-5,7-8H2,1H3,(H4,23,24,26,29)
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n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396436
PNG
(CHEMBL2170615)
Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(cc2)S(N)(=O)=O)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N5O4S/c22-21(23,24)17-11-14(18(30)28-20(25)26)3-6-16(17)12-7-9-29(10-8-12)19(31)13-1-4-15(5-2-13)34(27,32)33/h1-6,11-12H,7-10H2,(H2,27,32,33)(H4,25,26,28,30)
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n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396464
PNG
(CHEMBL2170603)
Show SMILES CC(=O)N1CCC(CC1)c1cc(C)c(cc1S(C)(=O)=O)C(=O)NC(N)=N
Show InChI InChI=1S/C17H24N4O4S/c1-10-8-14(12-4-6-21(7-5-12)11(2)22)15(26(3,24)25)9-13(10)16(23)20-17(18)19/h8-9,12H,4-7H2,1-3H3,(H4,18,19,20,23)
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396443
PNG
(CHEMBL2170632)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C22H23F3N4O4S/c1-34(32,33)16-5-2-14(3-6-16)20(31)29-10-8-13(9-11-29)17-7-4-15(19(30)28-21(26)27)12-18(17)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H4,26,27,28,30)
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396465
PNG
(CHEMBL2169894)
Show SMILES CCC(=O)N1CCC(CC1)c1cc(C)c(cc1S(C)(=O)=O)C(=O)NC(N)=N
Show InChI InChI=1S/C18H26N4O4S/c1-4-16(23)22-7-5-12(6-8-22)14-9-11(2)13(17(24)21-18(19)20)10-15(14)27(3,25)26/h9-10,12H,4-8H2,1-3H3,(H4,19,20,21,24)
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50360301
PNG
(CHEMBL1933288 | US9150577, 93)
Show SMILES C[C@@H]1CCNC(=O)c2cc3ccc(cc3n12)C(=O)Nc1nc2ccccc2n1CCCN(C)C
Show InChI InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LRRK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50218682
PNG
(CHEMBL243575 | N-[2-(5-tert-butyl-3-methanesulfony...)
Show SMILES COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NC5CC5)nc4)c3s2)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C30H33N5O5S2/c1-30(2,3)19-14-22(26(40-4)23(15-19)35-42(5,38)39)34-29(37)24-13-17-7-6-8-21(27(17)41-24)33-28(36)18-9-12-25(31-16-18)32-20-10-11-20/h6-9,12-16,20,35H,10-11H2,1-5H3,(H,31,32)(H,33,36)(H,34,37)
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n/an/a 16n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of JNK2


J Med Chem 50: 4016-26 (2007)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396472
PNG
(CHEMBL2170607)
Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)C2CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)
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n/an/a 16n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360284
PNG
(CHEMBL1933068 | US9150577, 198)
Show SMILES O=C(Nc1cc(no1)C1CC1)c1ccc2cc3C(=O)NCCCn3c2c1
Show InChI InChI=1S/C19H18N4O3/c24-18(21-17-10-14(22-26-17)11-2-3-11)13-5-4-12-8-16-19(25)20-6-1-7-23(16)15(12)9-13/h4-5,8-11H,1-3,6-7H2,(H,20,25)(H,21,24)
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n/an/a 18n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396439
PNG
(CHEMBL2170637)
Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccccn2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)15-11-13(17(29)27-19(24)25)4-5-14(15)12-6-9-28(10-7-12)18(30)16-3-1-2-8-26-16/h1-5,8,11-12H,6-7,9-10H2,(H4,24,25,27,29)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396441
PNG
(CHEMBL2170635)
Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccncc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)16-11-14(17(29)27-19(24)25)1-2-15(16)12-5-9-28(10-6-12)18(30)13-3-7-26-8-4-13/h1-4,7-8,11-12H,5-6,9-10H2,(H4,24,25,27,29)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396434
PNG
(CHEMBL2170618)
Show SMILES Cn1cncc1C(=O)N1CCC(CC1)c1ccc(cc1C(F)(F)F)C(=O)NC(N)=N
Show InChI InChI=1S/C19H21F3N6O2/c1-27-10-25-9-15(27)17(30)28-6-4-11(5-7-28)13-3-2-12(16(29)26-18(23)24)8-14(13)19(20,21)22/h2-3,8-11H,4-7H2,1H3,(H4,23,24,26,29)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396440
PNG
(CHEMBL2170636)
Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2cccnc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)16-10-13(17(29)27-19(24)25)3-4-15(16)12-5-8-28(9-6-12)18(30)14-2-1-7-26-11-14/h1-4,7,10-12H,5-6,8-9H2,(H4,24,25,27,29)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360282
PNG
(CHEMBL1933143 | US9150577, 193)
Show SMILES Cc1cc(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)on1
Show InChI InChI=1S/C17H16N4O3/c1-10-7-15(24-20-10)19-16(22)12-4-3-11-8-14-17(23)18-5-2-6-21(14)13(11)9-12/h3-4,7-9H,2,5-6H2,1H3,(H,18,23)(H,19,22)
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n/an/a 19n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RSK2


Bioorg Med Chem Lett 22: 738-42 (2011)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396437
PNG
(CHEMBL2170639)
Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccc(=O)[nH]c2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O3/c21-20(22,23)15-9-12(17(30)27-19(24)25)1-3-14(15)11-5-7-28(8-6-11)18(31)13-2-4-16(29)26-10-13/h1-4,9-11H,5-8H2,(H,26,29)(H4,24,25,27,30)
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n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens)
BDBM50396468
PNG
(CHEMBL2170612)
Show SMILES COc1cc(C2CCN(CC2)C(C)=O)c(cc1C(=O)NC(N)=N)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O3/c1-9(25)24-5-3-10(4-6-24)11-8-14(27-2)12(15(26)23-16(21)22)7-13(11)17(18,19)20/h7-8,10H,3-6H2,1-2H3,(H4,21,22,23,26)
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n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50360282
PNG
(CHEMBL1933143 | US9150577, 193)
Show SMILES Cc1cc(NC(=O)c2ccc3cc4C(=O)NCCCn4c3c2)on1
Show InChI InChI=1S/C17H16N4O3/c1-10-7-15(24-20-10)19-16(22)12-4-3-11-8-14-17(23)18-5-2-6-21(14)13(11)9-12/h3-4,7-9H,2,5-6H2,1H3,(H,18,23)(H,19,22)
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n/an/a 19n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RSK2 phosphorylation by luminescence assay


Bioorg Med Chem Lett 22: 733-7 (2011)

More data for this
Ligand-Target Pair
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