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Compile Data Set for Download or QSAR

Found 319 hits with Last Name = 'eickmeier' and Initial = 'c'   
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
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111911
PNG
(US8623901, 239)
Show SMILES Cn1cc(cn1)-c1ccc(F)cc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C21H21FN6O2/c1-27-12-14(10-23-27)17-3-2-15(22)8-13(17)9-19-25-20-18(21(29)26-19)11-24-28(20)16-4-6-30-7-5-16/h2-3,8,10-12,16H,4-7,9H2,1H3,(H,25,26,29)
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n/an/a 2n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111910
PNG
(US8623901, 234)
Show SMILES Cc1nnc([nH]1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H21N7O2/c1-12-22-18(26-25-12)15-5-3-2-4-13(15)10-17-23-19-16(20(28)24-17)11-21-27(19)14-6-8-29-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,22,25,26)(H,23,24,28)
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n/an/a 3n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111932
PNG
(US8623901, 261)
Show SMILES COc1ccc(nc1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C23H23N5O3/c1-30-17-6-7-20(24-13-17)18-5-3-2-4-15(18)12-21-26-22-19(23(29)27-21)14-25-28(22)16-8-10-31-11-9-16/h2-7,13-14,16H,8-12H2,1H3,(H,26,27,29)
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n/an/a 4n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224784
PNG
(US9328120, 14 (enantiomer 1) | US9328120, 15 (enan...)
Show SMILES FC1(F)CCC(CC1)n1ncc2c1nc([nH]c2=O)C1CCC1c1ncccn1
Show InChI InChI=1/C19H20F2N6O/c20-19(21)6-4-11(5-7-19)27-17-14(10-24-27)18(28)26-16(25-17)13-3-2-12(13)15-22-8-1-9-23-15/h1,8-13H,2-7H2,(H,25,26,28)
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n/an/a 4n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224803
PNG
(US9328120, 33 (enantiomer 1) | US9328120, 34 (enan...)
Show SMILES FC1(F)CCC(CC1)n1ncc2c1nc([nH]c2=O)C1CCC1c1ccccn1
Show InChI InChI=1/C20H21F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10-14H,4-9H2,(H,25,26,28)
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n/an/a 4n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111892
PNG
(US8623901, 220)
Show SMILES COc1cncc(c1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C23H23N5O3/c1-30-18-10-16(12-24-13-18)19-5-3-2-4-15(19)11-21-26-22-20(23(29)27-21)14-25-28(22)17-6-8-31-9-7-17/h2-5,10,12-14,17H,6-9,11H2,1H3,(H,26,27,29)
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n/an/a 5n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111896
PNG
(US8623901, 223)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccc(nc2)N2CCOCC2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C26H28N6O3/c33-26-22-17-28-32(20-7-11-34-12-8-20)25(22)29-23(30-26)15-18-3-1-2-4-21(18)19-5-6-24(27-16-19)31-9-13-35-14-10-31/h1-6,16-17,20H,7-15H2,(H,29,30,33)
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n/an/a 5n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111904
PNG
(US8623901, 230-1)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2cnc(nc2)N2CCOCC2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C25H27N7O3/c33-24-21-16-28-32(19-5-9-34-10-6-19)23(21)29-22(30-24)13-17-3-1-2-4-20(17)18-14-26-25(27-15-18)31-7-11-35-12-8-31/h1-4,14-16,19H,5-13H2,(H,29,30,33)
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n/an/a 5n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111905
PNG
(US8623901, 230-2)
Show SMILES Cn1cc(cn1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C21H22N6O2/c1-26-13-15(11-22-26)17-5-3-2-4-14(17)10-19-24-20-18(21(28)25-19)12-23-27(20)16-6-8-29-9-7-16/h2-5,11-13,16H,6-10H2,1H3,(H,24,25,28)
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n/an/a 5n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111912
PNG
(US8623901, 240)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccccn2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C22H21N5O2/c28-22-18-14-24-27(16-8-11-29-12-9-16)21(18)25-20(26-22)13-15-5-1-2-6-17(15)19-7-3-4-10-23-19/h1-7,10,14,16H,8-9,11-13H2,(H,25,26,28)
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n/an/a 5n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111928
PNG
(US8623901, 256)
Show SMILES Clc1ccc(c(Cc2nc3n(ncc3c(=O)[nH]2)C2CCOCC2)c1)-n1cccn1
Show InChI InChI=1S/C20H19ClN6O2/c21-14-2-3-17(26-7-1-6-22-26)13(10-14)11-18-24-19-16(20(28)25-18)12-23-27(19)15-4-8-29-9-5-15/h1-3,6-7,10,12,15H,4-5,8-9,11H2,(H,24,25,28)
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n/an/a 5n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224772
PNG
(US9328120, 2)
Show SMILES Cc1nc(oc1C)[C@@H]1CC[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1/C19H23N5O3/c1-10-11(2)27-19(21-10)14-4-3-13(14)16-22-17-15(18(25)23-16)9-20-24(17)12-5-7-26-8-6-12/h9,12-14H,3-8H2,1-2H3,(H,22,23,25)/t13-,14-/s2
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n/an/a 5n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224786
PNG
(US9328120, 16)
Show SMILES Cc1cnc(nc1)[C@H]1CC[C@@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCC(F)(F)CC1 |r|
Show InChI InChI=1/C20H22F2N6O/c1-11-8-23-16(24-9-11)13-2-3-14(13)17-26-18-15(19(29)27-17)10-25-28(18)12-4-6-20(21,22)7-5-12/h8-10,12-14H,2-7H2,1H3,(H,26,27,29)/t13-,14-/s2
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n/an/a 5n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224788
PNG
(US9328120, 18 (enantiomer 1))
Show SMILES Cc1nnc(s1)[C@H]1CC[C@@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCC(F)(F)CC1 |r|
Show InChI InChI=1/C18H20F2N6OS/c1-9-24-25-17(28-9)12-3-2-11(12)14-22-15-13(16(27)23-14)8-21-26(15)10-4-6-18(19,20)7-5-10/h8,10-12H,2-7H2,1H3,(H,22,23,27)/t11-,12-/s2
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n/an/a 5n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111894
PNG
(US8623901, 221)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccc(nc2)C#N)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C23H20N6O2/c24-12-17-6-5-16(13-25-17)19-4-2-1-3-15(19)11-21-27-22-20(23(30)28-21)14-26-29(22)18-7-9-31-10-8-18/h1-6,13-14,18H,7-11H2,(H,27,28,30)
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n/an/a 6n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111898
PNG
(US8623901, 225)
Show SMILES COc1cc(ccn1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C23H23N5O3/c1-30-21-13-16(6-9-24-21)18-5-3-2-4-15(18)12-20-26-22-19(23(29)27-20)14-25-28(22)17-7-10-31-11-8-17/h2-6,9,13-14,17H,7-8,10-12H2,1H3,(H,26,27,29)
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n/an/a 6n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111901
PNG
(US8623901, 228)
Show SMILES Fc1cc(ccn1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C22H20FN5O2/c23-19-11-15(5-8-24-19)17-4-2-1-3-14(17)12-20-26-21-18(22(29)27-20)13-25-28(21)16-6-9-30-10-7-16/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,26,27,29)
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n/an/a 6n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111907
PNG
(US8623901, 230-5)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2cc[nH]n2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C20H20N6O2/c27-20-16-12-22-26(14-6-9-28-10-7-14)19(16)23-18(24-20)11-13-3-1-2-4-15(13)17-5-8-21-25-17/h1-5,8,12,14H,6-7,9-11H2,(H,21,25)(H,23,24,27)
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n/an/a 6n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111913
PNG
(US8623901, 241)
Show SMILES Fc1ccc(nc1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C22H20FN5O2/c23-15-5-6-19(24-12-15)17-4-2-1-3-14(17)11-20-26-21-18(22(29)27-20)13-25-28(21)16-7-9-30-10-8-16/h1-6,12-13,16H,7-11H2,(H,26,27,29)
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n/an/a 6n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111909
PNG
(US8623901, 232)
Show SMILES Cc1nc(no1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H20N6O3/c1-12-22-18(25-29-12)15-5-3-2-4-13(15)10-17-23-19-16(20(27)24-17)11-21-26(19)14-6-8-28-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,23,24,27)
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n/an/a 7n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111930
PNG
(US8623901, 258)
Show SMILES Cc1ccn(n1)-c1ccc(Cl)cc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C21H21ClN6O2/c1-13-4-7-27(26-13)18-3-2-15(22)10-14(18)11-19-24-20-17(21(29)25-19)12-23-28(20)16-5-8-30-9-6-16/h2-4,7,10,12,16H,5-6,8-9,11H2,1H3,(H,24,25,29)
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n/an/a 7n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111931
PNG
(US8623901, 260)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2cccc(OC3CCC3)n2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C26H27N5O3/c32-26-21-16-27-31(18-11-13-33-14-12-18)25(21)29-23(30-26)15-17-5-1-2-8-20(17)22-9-4-10-24(28-22)34-19-6-3-7-19/h1-2,4-5,8-10,16,18-19H,3,6-7,11-15H2,(H,29,30,32)
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n/an/a 7n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224783
PNG
(US9328120, 13)
Show SMILES FC1(F)CCC(CC1)n1ncc2c1nc([nH]c2=O)[C@H]1CC[C@@H]1c1ncccn1 |r|
Show InChI InChI=1/C19H20F2N6O/c20-19(21)6-4-11(5-7-19)27-17-14(10-24-27)18(28)26-16(25-17)13-3-2-12(13)15-22-8-1-9-23-15/h1,8-13H,2-7H2,(H,25,26,28)/t12-,13-/s2
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n/an/a 7n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224794
PNG
(US9328120, 24 (enantiomer 1) | US9328120, 25 (enan...)
Show SMILES O=c1[nH]c(nc2n(ncc12)C1CCOCC1)C1CCC1c1ncccn1
Show InChI InChI=1/C18H20N6O2/c25-18-14-10-21-24(11-4-8-26-9-5-11)17(14)22-16(23-18)13-3-2-12(13)15-19-6-1-7-20-15/h1,6-7,10-13H,2-5,8-9H2,(H,22,23,25)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224800
PNG
(US9328120, 30 (enantiomer 1) | US9328120, 31 (enan...)
Show SMILES O=c1[nH]c(nc2n(ncc12)C1CCOCC1)C1CCC1c1ccccn1
Show InChI InChI=1/C19H21N5O2/c25-19-15-11-21-24(12-6-9-26-10-7-12)18(15)22-17(23-19)14-5-4-13(14)16-3-1-2-8-20-16/h1-3,8,11-14H,4-7,9-10H2,(H,22,23,25)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224802
PNG
(US9328120, 32)
Show SMILES FC1(F)CCC(CC1)n1ncc2c1nc([nH]c2=O)[C@@H]1CC[C@H]1c1ccccn1 |r|
Show InChI InChI=1/C20H21F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10-14H,4-9H2,(H,25,26,28)/t13-,14-/s2
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n/an/a 7n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111900
PNG
(US8623901, 227)
Show SMILES COc1ncc(cn1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C22H22N6O3/c1-30-22-23-11-15(12-24-22)17-5-3-2-4-14(17)10-19-26-20-18(21(29)27-19)13-25-28(20)16-6-8-31-9-7-16/h2-5,11-13,16H,6-10H2,1H3,(H,26,27,29)
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n/an/a 8n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111934
PNG
(US8623901, 263)
Show SMILES Cc1ccc(nc1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C23H23N5O2/c1-15-6-7-20(24-13-15)18-5-3-2-4-16(18)12-21-26-22-19(23(29)27-21)14-25-28(22)17-8-10-30-11-9-17/h2-7,13-14,17H,8-12H2,1H3,(H,26,27,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111899
PNG
(US8623901, 226)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccc(OCc3ccccc3)nc2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C29H27N5O3/c35-29-25-18-31-34(23-12-14-36-15-13-23)28(25)32-26(33-29)16-21-8-4-5-9-24(21)22-10-11-27(30-17-22)37-19-20-6-2-1-3-7-20/h1-11,17-18,23H,12-16,19H2,(H,32,33,35)
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n/an/a 9n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111906
PNG
(US8623901, 230-3)
Show SMILES Fc1ccc(cn1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C22H20FN5O2/c23-19-6-5-15(12-24-19)17-4-2-1-3-14(17)11-20-26-21-18(22(29)27-20)13-25-28(21)16-7-9-30-10-8-16/h1-6,12-13,16H,7-11H2,(H,26,27,29)
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n/an/a 11n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111924
PNG
(US8623901, 252)
Show SMILES Cc1ccn(n1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C21H22N6O2/c1-14-6-9-26(25-14)18-5-3-2-4-15(18)12-19-23-20-17(21(28)24-19)13-22-27(20)16-7-10-29-11-8-16/h2-6,9,13,16H,7-8,10-12H2,1H3,(H,23,24,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224799
PNG
(US9328120, 29)
Show SMILES O=c1[nH]c(nc2n(ncc12)C1CCOCC1)[C@@H]1CC[C@H]1c1ccccn1 |r|
Show InChI InChI=1/C19H21N5O2/c25-19-15-11-21-24(12-6-9-26-10-7-12)18(15)22-17(23-19)14-5-4-13(14)16-3-1-2-8-20-16/h1-3,8,11-14H,4-7,9-10H2,(H,22,23,25)/t13-,14-/s2
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n/an/a 11n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224797
PNG
(US9328120, 27 (enantiomer 1) | US9328120, 28 (enan...)
Show SMILES Cc1ccncc1-n1ncc2c1nc([nH]c2=O)C1CCC1c1ncccn1
Show InChI InChI=1/C19H17N7O/c1-11-5-8-20-10-15(11)26-18-14(9-23-26)19(27)25-17(24-18)13-4-3-12(13)16-21-6-2-7-22-16/h2,5-10,12-13H,3-4H2,1H3,(H,24,25,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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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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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111891
PNG
(US8623901, 219)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2cccnc2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C22H21N5O2/c28-22-19-14-24-27(17-7-10-29-11-8-17)21(19)25-20(26-22)12-15-4-1-2-6-18(15)16-5-3-9-23-13-16/h1-6,9,13-14,17H,7-8,10-12H2,(H,25,26,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111897
PNG
(US8623901, 224)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccncc2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C22H21N5O2/c28-22-19-14-24-27(17-7-11-29-12-8-17)21(19)25-20(26-22)13-16-3-1-2-4-18(16)15-5-9-23-10-6-15/h1-6,9-10,14,17H,7-8,11-13H2,(H,25,26,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111903
PNG
(US8623901, 230)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2cncnc2)cc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C22H21N5O2/c28-22-20-13-25-27(18-5-7-29-8-6-18)21(20)10-17(26-22)9-15-3-1-2-4-19(15)16-11-23-14-24-12-16/h1-4,10-14,18H,5-9H2,(H,26,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224780
PNG
(US9328120, 10)
Show SMILES Cc1nc(cs1)[C@@H]1CC[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1/C18H21N5O2S/c1-10-20-15(9-26-10)12-2-3-13(12)16-21-17-14(18(24)22-16)8-19-23(17)11-4-6-25-7-5-11/h8-9,11-13H,2-7H2,1H3,(H,21,22,24)/t12-,13-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111902
PNG
(US8623901, 229)
Show SMILES COc1ccc(cc1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C24H24N4O3/c1-30-19-8-6-16(7-9-19)20-5-3-2-4-17(20)14-22-26-23-21(24(29)27-22)15-25-28(23)18-10-12-31-13-11-18/h2-9,15,18H,10-14H2,1H3,(H,26,27,29)
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n/an/a 14n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111895
PNG
(US8623901, 222)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccc(cc2)C#N)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C24H21N5O2/c25-14-16-5-7-17(8-6-16)20-4-2-1-3-18(20)13-22-27-23-21(24(30)28-22)15-26-29(23)19-9-11-31-12-10-19/h1-8,15,19H,9-13H2,(H,27,28,30)
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n/an/a 15n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224787
PNG
(US9328120, 17 | US9328120, 19 (enantiomer 2))
Show SMILES Cc1nnc(s1)[C@@H]1CC[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCC(F)(F)CC1 |r|
Show InChI InChI=1/C18H20F2N6OS/c1-9-24-25-17(28-9)12-3-2-11(12)14-22-15-13(16(27)23-14)8-21-26(15)10-4-6-18(19,20)7-5-10/h8,10-12H,2-7H2,1H3,(H,22,23,27)/t11-,12-/s2
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n/an/a 16n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
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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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)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
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