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8 similar compounds to monomer 50230576

Compile data set for download or QSAR
Wt: 469.5
BDBM50230556
Wt: 399.3
BDBM50230585
Wt: 360.8
BDBM50230555
Wt: 685.9
BDBM50230581
Wt: 670.9
BDBM50230561
Wt: 605.2
BDBM50230567
Wt: 464.3
BDBM50230574
Wt: 518.7
BDBM50230577

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50230556,50230585,50230555,50230581,50230561,50230567,50230574,50230577   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50230555
PNG
(CHEMBL355512)
Show SMILES Clc1cc2[C@@H]3CCCC[C@@H]3Oc2c(c1)C(=O)N[C@H]1CN2CCC1CC2
Show InChI InChI=1S/C20H25ClN2O2/c21-13-9-15-14-3-1-2-4-18(14)25-19(15)16(10-13)20(24)22-17-11-23-7-5-12(17)6-8-23/h9-10,12,14,17-18H,1-8,11H2,(H,22,24)/t14-,17-,18-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of radioligand [3H]GR-65630.


J Med Chem 35: 903-11 (1992)


Article DOI: 10.1021/jm00083a015
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50230561
PNG
(CHEMBL4105530)
Show SMILES NP(=O)(OCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N(CCCl)CCCl
Show InChI InChI=1S/C29H32Cl3FN5O4P/c30-10-12-38(13-11-31)43(34,39)42-15-2-1-14-40-24-7-8-27-25(18-24)29(36-20-35-27)37-23-6-9-28(26(32)17-23)41-19-21-4-3-5-22(33)16-21/h3-9,16-18,20H,1-2,10-15,19H2,(H2,34,39)(H,35,36,37)
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n/an/a 27n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu,...


Eur J Med Chem 127: 442-458 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.055
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50230556
PNG
(CHEMBL176509)
Show SMILES Oc1ccc(cc1)C1=C(C(=O)c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CC1
Show InChI InChI=1S/C30H31NO4/c32-24-9-4-21(5-10-24)27-14-8-23-20-25(33)11-15-28(23)29(27)30(34)22-6-12-26(13-7-22)35-19-18-31-16-2-1-3-17-31/h4-7,9-13,15,20,32-33H,1-3,8,14,16-19H2
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n/an/a 73n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from Estrogen receptor in MCF-7 cells


J Med Chem 35: 931-8 (1992)


Article DOI: 10.1021/jm00083a019
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50230567
PNG
(CHEMBL4070053)
Show SMILES NP(=O)(OCCCC(=O)Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
Show InChI InChI=1S/C22H25BrCl2N5O4P/c23-16-3-1-4-17(13-16)29-22-19-14-18(6-7-20(19)27-15-28-22)34-21(31)5-2-12-33-35(26,32)30(10-8-24)11-9-25/h1,3-4,6-7,13-15H,2,5,8-12H2,(H2,26,32)(H,27,28,29)
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n/an/a 3.30n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu,...


Eur J Med Chem 127: 442-458 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.055
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50230567
PNG
(CHEMBL4070053)
Show SMILES NP(=O)(OCCCC(=O)Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
Show InChI InChI=1S/C22H25BrCl2N5O4P/c23-16-3-1-4-17(13-16)29-22-19-14-18(6-7-20(19)27-15-28-22)34-21(31)5-2-12-33-35(26,32)30(10-8-24)11-9-25/h1,3-4,6-7,13-15H,2,5,8-12H2,(H2,26,32)(H,27,28,29)
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n/an/a 240n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu,...


Eur J Med Chem 127: 442-458 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.055
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50230561
PNG
(CHEMBL4105530)
Show SMILES NP(=O)(OCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N(CCCl)CCCl
Show InChI InChI=1S/C29H32Cl3FN5O4P/c30-10-12-38(13-11-31)43(34,39)42-15-2-1-14-40-24-7-8-27-25(18-24)29(36-20-35-27)37-23-6-9-28(26(32)17-23)41-19-21-4-3-5-22(33)16-21/h3-9,16-18,20H,1-2,10-15,19H2,(H2,34,39)(H,35,36,37)
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n/an/a 190n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu,...


Eur J Med Chem 127: 442-458 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.055
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50230574
PNG
(CHEMBL4103452)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(CC(C)C)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18F6N4O3/c1-9(2)8-29-14-12(15(30)27-16(29)31)17(18(20,21)22,19(23,24)25)28-13(26-14)10-5-4-6-11(7-10)32-3/h4-7,9H,8H2,1-3H3,(H,26,28)(H,27,30,31)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cA...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at glucagon receptor (unknown origin)


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a 5.89E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residu...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a 5.75E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cA...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50230574
PNG
(CHEMBL4103452)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(CC(C)C)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18F6N4O3/c1-9(2)8-29-14-12(15(30)27-16(29)31)17(18(20,21)22,19(23,24)25)28-13(26-14)10-5-4-6-11(7-10)32-3/h4-7,9H,8H2,1-3H3,(H,26,28)(H,27,30,31)
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n/an/a 7.24E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residu...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50230574
PNG
(CHEMBL4103452)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(CC(C)C)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18F6N4O3/c1-9(2)8-29-14-12(15(30)27-16(29)31)17(18(20,21)22,19(23,24)25)28-13(26-14)10-5-4-6-11(7-10)32-3/h4-7,9H,8H2,1-3H3,(H,26,28)(H,27,30,31)
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n/an/a 7.24E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cA...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by NADPH addition measured after 8 min...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a 3.78E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 min...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a 8.13E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 15 mins followed by NADPH addition measured after...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residu...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a 5.80E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cA...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50230574
PNG
(CHEMBL4103452)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(CC(C)C)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18F6N4O3/c1-9(2)8-29-14-12(15(30)27-16(29)31)17(18(20,21)22,19(23,24)25)28-13(26-14)10-5-4-6-11(7-10)32-3/h4-7,9H,8H2,1-3H3,(H,26,28)(H,27,30,31)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residu...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50230577
PNG
(CHEMBL4095693)
Show SMILES COc1cccc(c1)C1=NC(c2c(N1)n(-c1ccc(Cl)cc1)c(=O)[nH]c2=O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins...


J Med Chem 60: 1611-1616 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01706
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50230581
PNG
(CHEMBL3350033)
Show SMILES CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)[S+](C)[O-]
Show InChI InChI=1S/C40H51N3O5S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(49(5)48)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35-,36-,40?,49?/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 615n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against monkey renin in vitro.


J Med Chem 35: 1032-42 (1992)


Article DOI: 10.1021/jm00084a008
BindingDB Entry DOI: 10.7270/Q2NG4PKR
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 1/beta chain


(Homo sapiens (Human))
BDBM50230585
PNG
(CHEMBL9856)
Show SMILES COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C
Show InChI InChI=1S/C17H16F3N3O3S/c1-10-14(21-6-5-15(10)25-2)8-27(24)16-22-12-4-3-11(7-13(12)23-16)26-9-17(18,19)20/h3-7H,8-9H2,1-2H3,(H,22,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 794n/an/an/an/an/an/a



Byk Gulden Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro evaluation for the inhibition of H+/K+ ATPase at pH < 3 in the gastric glands of isolated rabbit stomach.


J Med Chem 35: 1049-57 (1992)


Article DOI: 10.1021/jm00084a010
More data for this
Ligand-Target Pair