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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'knorr' and Initial = 'a'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317578
PNG
(US9624198, 3 | [4-(3,4-Dihydroisoquinolin-2(1H)-yl...)
Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C24H30N4O2/c29-24(20-5-6-23(25-17-20)26-13-15-30-16-14-26)27-11-8-22(9-12-27)28-10-7-19-3-1-2-4-21(19)18-28/h1-6,17,22H,7-16,18H2
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317586
PNG
(US9624198, 11 | US9624198, 12 | [4-(3,4-Dihydroiso...)
Show SMILES CC1CN(CC(C)O1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1
Show InChI InChI=1/C26H34N4O2/c1-19-16-30(17-20(2)32-19)25-8-7-22(15-27-25)26(31)28-13-10-24(11-14-28)29-12-9-21-5-3-4-6-23(21)18-29/h3-8,15,19-20,24H,9-14,16-18H2,1-2H3
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317585
PNG
(US9624198, 10 | [4-(3,4-Dihydroisoquinolin-2(1H)-y...)
Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1ccc(nc1)N1CC2(COC2)C1
Show InChI InChI=1S/C25H30N4O2/c30-24(20-5-6-23(26-13-20)29-15-25(16-29)17-31-18-25)27-11-8-22(9-12-27)28-10-7-19-3-1-2-4-21(19)14-28/h1-6,13,22H,7-12,14-18H2
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317584
PNG
(US9624198, 9 | [4-(6-Methoxy-3,4-dihydroisoquinoli...)
Show SMILES COC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2cc(OC)ccc2C1
Show InChI InChI=1/C26H34N4O3/c1-32-23-5-3-21-17-29(11-7-19(21)15-23)22-8-12-28(13-9-22)26(31)20-4-6-25(27-16-20)30-14-10-24(18-30)33-2/h3-6,15-16,22,24H,7-14,17-18H2,1-2H3
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US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317577
PNG
(US9624198, 2 | [4-(7-Fluoro-3,4-dihydroisoquinolin...)
Show SMILES COCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccc(F)cc2C1
Show InChI InChI=1S/C23H29FN4O2/c1-30-13-9-25-22-5-3-18(15-26-22)23(29)27-11-7-21(8-12-27)28-10-6-17-2-4-20(24)14-19(17)16-28/h2-5,14-15,21H,6-13,16H2,1H3,(H,25,26)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317582
PNG
(US9624198, 7 | [4-(3,4-Dihydroisoquinolin-2(1H)-yl...)
Show SMILES CC[C@@H](CO)Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1
Show InChI InChI=1/C24H32N4O2/c1-2-21(17-29)26-23-8-7-19(15-25-23)24(30)27-13-10-22(11-14-27)28-12-9-18-5-3-4-6-20(18)16-28/h3-8,15,21-22,29H,2,9-14,16-17H2,1H3,(H,25,26)/t21-/s2
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317586
PNG
(US9624198, 11 | US9624198, 12 | [4-(3,4-Dihydroiso...)
Show SMILES CC1CN(CC(C)O1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1
Show InChI InChI=1/C26H34N4O2/c1-19-16-30(17-20(2)32-19)25-8-7-22(15-27-25)26(31)28-13-10-24(11-14-28)29-12-9-21-5-3-4-6-23(21)18-29/h3-8,15,19-20,24H,9-14,16-18H2,1-2H3
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317576
PNG
( [4-(3,4-Dihydroisoquinolin-2-(1H)-yl)piperidin-1-...)
Show SMILES COCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1
Show InChI InChI=1S/C23H30N4O2/c1-29-15-11-24-22-7-6-19(16-25-22)23(28)26-13-9-21(10-14-26)27-12-8-18-4-2-3-5-20(18)17-27/h2-7,16,21H,8-15,17H2,1H3,(H,24,25)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317589
PNG
(US9624198, 14 | [4-(3,4-Dihydroisoquinolin-2(1H)-y...)
Show SMILES FC(F)(F)C1CN(CCO1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1
Show InChI InChI=1/C25H29F3N4O2/c26-25(27,28)22-17-32(13-14-34-22)23-6-5-19(15-29-23)24(33)30-11-8-21(9-12-30)31-10-7-18-3-1-2-4-20(18)16-31/h1-6,15,21-22H,7-14,16-17H2
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317579
PNG
(US9624198, 4 | [4-(3,4-Dihydroisoquinolin-2(1H)-yl...)
Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1ccc(nc1)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C24H30N4O3S/c29-24(20-5-6-23(25-17-20)26-13-15-32(30,31)16-14-26)27-11-8-22(9-12-27)28-10-7-19-3-1-2-4-21(19)18-28/h1-6,17,22H,7-16,18H2
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317581
PNG
(1-(5-{[4-(3,4-Dihydroisoquinolin-2(1H)-yl)piperidi...)
Show SMILES OC(=O)[C@H]1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1
Show InChI InChI=1/C25H30N4O3/c30-24(19-7-8-23(26-16-19)29-12-3-6-22(29)25(31)32)27-14-10-21(11-15-27)28-13-9-18-4-1-2-5-20(18)17-28/h1-2,4-5,7-8,16,21-22H,3,6,9-15,17H2,(H,31,32)/t22-/s2
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317590
PNG
(US9624198, 15 | [4-(3,4-Dihydroisoquinolin-2(1H)-y...)
Show SMILES O=C(N1CCC(CC1)N1CCc2ccccc2C1)c1ccc(nc1)N1CC2(C1)CS(=O)(=O)C2
Show InChI InChI=1S/C25H30N4O3S/c30-24(20-5-6-23(26-13-20)29-15-25(16-29)17-33(31,32)18-25)27-11-8-22(9-12-27)28-10-7-19-3-1-2-4-21(19)14-28/h1-6,13,22H,7-12,14-18H2
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317588
PNG
(US9624198, 13 | [4-(3,4-Dihydroisoquinolin-2(1H)-y...)
Show SMILES CC1(C)CN(CCO1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1
Show InChI InChI=1S/C26H34N4O2/c1-26(2)19-30(15-16-32-26)24-8-7-21(17-27-24)25(31)28-13-10-23(11-14-28)29-12-9-20-5-3-4-6-22(20)18-29/h3-8,17,23H,9-16,18-19H2,1-2H3
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317583
PNG
(US9624198, 8 | [4-(6-Fluoro-3,4-dihydroisoquinolin...)
Show SMILES COC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2cc(F)ccc2C1
Show InChI InChI=1/C25H31FN4O2/c1-32-23-9-13-30(17-23)24-5-3-19(15-27-24)25(31)28-11-7-22(8-12-28)29-10-6-18-14-21(26)4-2-20(18)16-29/h2-5,14-15,22-23H,6-13,16-17H2,1H3
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM317580
PNG
(US9624198, 5 | [4-(3,4-Dihydroisoquinolin-2(1H)-yl...)
Show SMILES COC[C@H]1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2ccccc2C1
Show InChI InChI=1/C26H34N4O2/c1-32-19-24-7-4-13-30(24)25-9-8-21(17-27-25)26(31)28-15-11-23(12-16-28)29-14-10-20-5-2-3-6-22(20)18-29/h2-3,5-6,8-9,17,23-24H,4,7,10-16,18-19H2,1H3/t24-/s2
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Antagonism against the adrenoreceptor α1A was tested using a recombinant human α1A receptor CHO cell line which additionally also recombina...


US Patent US9624198 (2017)


Article DOI: 10.1021/jm050483n
BindingDB Entry DOI: 10.7270/Q2377BS2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP3A4 using midazolam as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2C19 using S-mephenytoin as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2B6 using bupropion as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2A6 using coumarin as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP1A2 using phenacetin as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP3A4 using testosterone as substrate preincubated with compound followed by substrate addition


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP3A4 using midazolam as substrate preincubated with compound followed by substrate addition


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP3A4 using testosterone as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2C8 using amodiaquine as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281739
PNG
(US10023528, Example 25 | US10259776, Example 25)
Show SMILES COC(C)(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(Cl)cc2)c1
Show InChI InChI=1/C24H26Cl2F3NO4/c1-13(24(27,28)29)21(14-5-8-16(25)9-6-14)22(33)30-19-11-15(7-10-18(19)26)17(12-20(31)32)23(2,3)34-4/h5-11,13,17,21H,12H2,1-4H3,(H,30,33)(H,31,32)/t13-,17?,21+/s2
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n/an/an/an/a 220n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281740
PNG
(US10023528, Example 27 | US10259776, Example 27)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(CC(O)=O)C1(F)CC1)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C23H21Cl2F4NO3/c1-12(23(27,28)29)20(13-2-5-15(24)6-3-13)21(33)30-18-10-14(4-7-17(18)25)16(11-19(31)32)22(26)8-9-22/h2-7,10,12,16,20H,8-9,11H2,1H3,(H,30,33)(H,31,32)/t12-,16?,20+/s2
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n/an/an/an/a 68n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281741
PNG
(3-(4-Chloro-3-{[(3R)-2-chlorophenyl)-4,4,4-trifluo...)
Show SMILES CC(C(C1CC1)c1ccc(Cl)c(NC(=O)C([C@@H](C)C(F)(F)F)c2ccc(Cl)cc2)c1)C(O)=O
Show InChI InChI=1/C24H24Cl2F3NO3/c1-12(23(32)33)20(14-3-4-14)16-7-10-18(26)19(11-16)30-22(31)21(13(2)24(27,28)29)15-5-8-17(25)9-6-15/h5-14,20-21H,3-4H2,1-2H3,(H,30,31)(H,32,33)/t12?,13-,20?,21?/s2
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n/an/an/an/a 640n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281742
PNG
((+)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4...)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(CC(O)=O)C1CCC1)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C24H24Cl2F3NO3/c1-13(24(27,28)29)22(15-5-8-17(25)9-6-15)23(33)30-20-11-16(7-10-19(20)26)18(12-21(31)32)14-3-2-4-14/h5-11,13-14,18,22H,2-4,12H2,1H3,(H,30,33)(H,31,32)/t13-,18?,22+/s2
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n/an/an/an/a 11n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281743
PNG
(US10023528, Example 35 | US10259776, Example 35)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(CC1CC1)CC(O)=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C24H24Cl2F3NO3/c1-13(24(27,28)29)22(15-4-7-18(25)8-5-15)23(33)30-20-11-16(6-9-19(20)26)17(12-21(31)32)10-14-2-3-14/h4-9,11,13-14,17,22H,2-3,10,12H2,1H3,(H,30,33)(H,31,32)/t13-,17?,22+/s2
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n/an/an/an/a 11n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281738
PNG
((+)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4...)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(CC(O)=O)C1CC1)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17?,21+/s2
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n/an/an/an/a 68n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281737
PNG
(US10023528, Example 14 | US10259776, Example 14)
Show SMILES CC(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1/C27H33ClF3NO3/c1-15(2)20(14-23(33)34)18-9-12-21(28)22(13-18)32-25(35)24(16(3)27(29,30)31)17-7-10-19(11-8-17)26(4,5)6/h7-13,15-16,20,24H,14H2,1-6H3,(H,32,35)(H,33,34)/t16-,20?,24+/s2
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n/an/an/an/a 8.40n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281736
PNG
(US10023528, Example 13 | US10259776, Example 13)
Show SMILES CC(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(cc2)C2CC2(F)F)c1
Show InChI InChI=1/C26H27ClF5NO3/c1-13(2)18(11-22(34)35)17-8-9-20(27)21(10-17)33-24(36)23(14(3)26(30,31)32)16-6-4-15(5-7-16)19-12-25(19,28)29/h4-10,13-14,18-19,23H,11-12H2,1-3H3,(H,33,36)(H,34,35)/t14-,18?,19?,23+/s2
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n/an/an/an/a 14n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281735
PNG
(US10023528, Example 12 | US10259776, Example 12)
Show SMILES CC(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)C(C(C)C(F)(F)F)c2ccc(CC(F)(F)F)cc2)c1
Show InChI InChI=1/C25H26ClF6NO3/c1-13(2)18(11-21(34)35)17-8-9-19(26)20(10-17)33-23(36)22(14(3)25(30,31)32)16-6-4-15(5-7-16)12-24(27,28)29/h4-10,13-14,18,22H,11-12H2,1-3H3,(H,33,36)(H,34,35)
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n/an/an/an/a 17n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281734
PNG
(US10023528, Example 10 | US10259776, Example 10)
Show SMILES CC(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(cc2)C(C)C)c1
Show InChI InChI=1/C26H31ClF3NO3/c1-14(2)17-6-8-18(9-7-17)24(16(5)26(28,29)30)25(34)31-22-12-19(10-11-21(22)27)20(15(3)4)13-23(32)33/h6-12,14-16,20,24H,13H2,1-5H3,(H,31,34)(H,32,33)/t16-,20?,24+/s2
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n/an/an/an/a 10n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281732
PNG
(US10023528, Example 5 | US10023528, Example 6 | US...)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(C)(CC(O)=O)C1CCC1)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C25H26Cl2F3NO3/c1-14(25(28,29)30)22(15-6-9-18(26)10-7-15)23(34)31-20-12-17(8-11-19(20)27)24(2,13-21(32)33)16-4-3-5-16/h6-12,14,16,22H,3-5,13H2,1-2H3,(H,31,34)(H,32,33)/t14-,22+,24?/s2
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n/an/an/an/a 56n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281732
PNG
(US10023528, Example 5 | US10023528, Example 6 | US...)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(C)(CC(O)=O)C1CCC1)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C25H26Cl2F3NO3/c1-14(25(28,29)30)22(15-6-9-18(26)10-7-15)23(34)31-20-12-17(8-11-19(20)27)24(2,13-21(32)33)16-4-3-5-16/h6-12,14,16,22H,3-5,13H2,1-2H3,(H,31,34)(H,32,33)/t14-,22+,24?/s2
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n/an/an/an/a 5.20n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281730
PNG
(US10023528, Example 3 | US10023528, Example 4 | US...)
Show SMILES CC(C)C(C)(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(Cl)cc2)c1
Show InChI InChI=1/C24H26Cl2F3NO3/c1-13(2)23(4,12-20(31)32)16-7-10-18(26)19(11-16)30-22(33)21(14(3)24(27,28)29)15-5-8-17(25)9-6-15/h5-11,13-14,21H,12H2,1-4H3,(H,30,33)(H,31,32)/t14-,21+,23?/s2
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n/an/an/an/a 110n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281730
PNG
(US10023528, Example 3 | US10023528, Example 4 | US...)
Show SMILES CC(C)C(C)(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(Cl)cc2)c1
Show InChI InChI=1/C24H26Cl2F3NO3/c1-13(2)23(4,12-20(31)32)16-7-10-18(26)19(11-16)30-22(33)21(14(3)24(27,28)29)15-5-8-17(25)9-6-15/h5-11,13-14,21H,12H2,1-4H3,(H,30,33)(H,31,32)/t14-,21+,23?/s2
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n/an/an/an/a 37n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281729
PNG
((+)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4...)
Show SMILES CC(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(Cl)cc2)c1
Show InChI InChI=1/C23H24Cl2F3NO3/c1-12(2)17(11-20(30)31)15-6-9-18(25)19(10-15)29-22(32)21(13(3)23(26,27)28)14-4-7-16(24)8-5-14/h4-10,12-13,17,21H,11H2,1-3H3,(H,29,32)(H,30,31)/t13-,17?,21+/s2
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n/an/an/an/a 89n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281728
PNG
((+)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4...)
Show SMILES CC(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(Cl)cc2)c1
Show InChI InChI=1/C23H24Cl2F3NO3/c1-12(2)17(11-20(30)31)15-6-9-18(25)19(10-15)29-22(32)21(13(3)23(26,27)28)14-4-7-16(24)8-5-14/h4-10,12-13,17,21H,11H2,1-3H3,(H,29,32)(H,30,31)/t13-,17?,21+/s2
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n/an/an/an/a 22n/an/a7.525



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To carry out the assay, 29 μl of enzyme solution [0-10 nM soluble guanylate cyclase (prepared according to Hönicka et al, J. Mol. Med. 77, 14-23...


US Patent US10023528 (2018)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q21N834J
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281743
PNG
(US10023528, Example 35 | US10259776, Example 35)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(CC1CC1)CC(O)=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C24H24Cl2F3NO3/c1-13(24(27,28)29)22(15-4-7-18(25)8-5-15)23(33)30-20-11-16(6-9-19(20)26)17(12-21(31)32)10-14-2-3-14/h4-9,11,13-14,17,22H,2-3,10,12H2,1H3,(H,30,33)(H,31,32)/t13-,17?,22+/s2
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n/an/an/an/a 11n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Soluble guanylate cyclase (sGC) converts on stimulation GTP into cGMP and pyrophosphate (PPi). PPi is detected with the aid of the assay described be...


US Patent US10259776 (2019)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281742
PNG
((+)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4...)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(CC(O)=O)C1CCC1)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C24H24Cl2F3NO3/c1-13(24(27,28)29)22(15-5-8-17(25)9-6-15)23(33)30-20-11-16(7-10-19(20)26)18(12-21(31)32)14-3-2-4-14/h5-11,13-14,18,22H,2-4,12H2,1H3,(H,30,33)(H,31,32)/t13-,18?,22+/s2
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n/an/an/an/a 11n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Soluble guanylate cyclase (sGC) converts on stimulation GTP into cGMP and pyrophosphate (PPi). PPi is detected with the aid of the assay described be...


US Patent US10259776 (2019)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281741
PNG
(3-(4-Chloro-3-{[(3R)-2-chlorophenyl)-4,4,4-trifluo...)
Show SMILES CC(C(C1CC1)c1ccc(Cl)c(NC(=O)C([C@@H](C)C(F)(F)F)c2ccc(Cl)cc2)c1)C(O)=O
Show InChI InChI=1/C24H24Cl2F3NO3/c1-12(23(32)33)20(14-3-4-14)16-7-10-18(26)19(11-16)30-22(31)21(13(2)24(27,28)29)15-5-8-17(25)9-6-15/h5-14,20-21H,3-4H2,1-2H3,(H,30,31)(H,32,33)/t12?,13-,20?,21?/s2
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n/an/an/an/a 640n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Soluble guanylate cyclase (sGC) converts on stimulation GTP into cGMP and pyrophosphate (PPi). PPi is detected with the aid of the assay described be...


US Patent US10259776 (2019)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281740
PNG
(US10023528, Example 27 | US10259776, Example 27)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(CC(O)=O)C1(F)CC1)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C23H21Cl2F4NO3/c1-12(23(27,28)29)20(13-2-5-15(24)6-3-13)21(33)30-18-10-14(4-7-17(18)25)16(11-19(31)32)22(26)8-9-22/h2-7,10,12,16,20H,8-9,11H2,1H3,(H,30,33)(H,31,32)/t12-,16?,20+/s2
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n/an/an/an/a 68n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Soluble guanylate cyclase (sGC) converts on stimulation GTP into cGMP and pyrophosphate (PPi). PPi is detected with the aid of the assay described be...


US Patent US10259776 (2019)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281739
PNG
(US10023528, Example 25 | US10259776, Example 25)
Show SMILES COC(C)(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(Cl)cc2)c1
Show InChI InChI=1/C24H26Cl2F3NO4/c1-13(24(27,28)29)21(14-5-8-16(25)9-6-14)22(33)30-19-11-15(7-10-18(19)26)17(12-20(31)32)23(2,3)34-4/h5-11,13,17,21H,12H2,1-4H3,(H,30,33)(H,31,32)/t13-,17?,21+/s2
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n/an/an/an/a 220n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Soluble guanylate cyclase (sGC) converts on stimulation GTP into cGMP and pyrophosphate (PPi). PPi is detected with the aid of the assay described be...


US Patent US10259776 (2019)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281738
PNG
((+)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4...)
Show SMILES C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)C(CC(O)=O)C1CC1)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17?,21+/s2
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n/an/an/an/a 68n/an/an/an/a



Bayer Intellectual Property GmbH

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Assay Description
Soluble guanylate cyclase (sGC) converts on stimulation GTP into cGMP and pyrophosphate (PPi). PPi is detected with the aid of the assay described be...


US Patent US10259776 (2019)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281737
PNG
(US10023528, Example 14 | US10259776, Example 14)
Show SMILES CC(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(cc2)C(C)(C)C)c1
Show InChI InChI=1/C27H33ClF3NO3/c1-15(2)20(14-23(33)34)18-9-12-21(28)22(13-18)32-25(35)24(16(3)27(29,30)31)17-7-10-19(11-8-17)26(4,5)6/h7-13,15-16,20,24H,14H2,1-6H3,(H,32,35)(H,33,34)/t16-,20?,24+/s2
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n/an/an/an/a 8.40n/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Soluble guanylate cyclase (sGC) converts on stimulation GTP into cGMP and pyrophosphate (PPi). PPi is detected with the aid of the assay described be...


US Patent US10259776 (2019)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM281736
PNG
(US10023528, Example 13 | US10259776, Example 13)
Show SMILES CC(C)C(CC(O)=O)c1ccc(Cl)c(NC(=O)[C@@H]([C@@H](C)C(F)(F)F)c2ccc(cc2)C2CC2(F)F)c1
Show InChI InChI=1/C26H27ClF5NO3/c1-13(2)18(11-22(34)35)17-8-9-20(27)21(10-17)33-24(36)23(14(3)26(30,31)32)16-6-4-15(5-7-16)19-12-25(19,28)29/h4-10,13-14,18-19,23H,11-12H2,1-3H3,(H,33,36)(H,34,35)/t14-,18?,19?,23+/s2
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n/an/an/an/a 14n/an/an/an/a



Bayer Intellectual Property GmbH

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Assay Description
Soluble guanylate cyclase (sGC) converts on stimulation GTP into cGMP and pyrophosphate (PPi). PPi is detected with the aid of the assay described be...


US Patent US10259776 (2019)

More data for this
Ligand-Target Pair
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