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62 similar compounds to monomer 50250677

Compile data set for download or QSAR
Wt: 283.3
BDBM50216866
Wt: 476.6
BDBM50221725
Wt: 584.6
BDBM50286739
Purchase
Wt: 587.0
BDBM50226474
Wt: 321.3
BDBM50226475
Wt: 350.7
BDBM50226476
Wt: 534.0
BDBM50226477
Wt: 712.9
BDBM50226478
Wt: 351.7
BDBM50226469
Wt: 433.9
BDBM50226470
Wt: 484.9
BDBM50226472
Wt: 533.0
BDBM50226473
Wt: 303.3
BDBM50009650
Wt: 353.4
BDBM50009665
Wt: 300.3
BDBM50009653
Displayed 1 to 15 (of 62 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 50216866,50221725,50286739,50226474,50226475,50226476,50226477,50226478,50226469,50226470,50226472,50226473,50009650,50009665,50009653   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50216866
PNG
(CHEMBL303979)
Show SMILES Fc1ccc2OCC3CN(Cc4ccccc4)CC3c2c1
Show InChI InChI=1S/C18H18FNO/c19-15-6-7-18-16(8-15)17-11-20(10-14(17)12-21-18)9-13-4-2-1-3-5-13/h1-8,14,17H,9-12H2
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7.90n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by ChEMBL


Assay Description
Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.


Bioorg Med Chem Lett 9: 2059-64 (1999)


Article DOI: 10.1016/s0960-894x(99)00312-1
BindingDB Entry DOI: 10.7270/Q2WD42R1
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50216866
PNG
(CHEMBL303979)
Show SMILES Fc1ccc2OCC3CN(Cc4ccccc4)CC3c2c1
Show InChI InChI=1S/C18H18FNO/c19-15-6-7-18-16(8-15)17-11-20(10-14(17)12-21-18)9-13-4-2-1-3-5-13/h1-8,14,17H,9-12H2
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25n/an/an/an/an/an/an/an/a



Centre de Recherches de Croissy

Curated by ChEMBL


Assay Description
Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.


Bioorg Med Chem Lett 9: 2059-64 (1999)


Article DOI: 10.1016/s0960-894x(99)00312-1
BindingDB Entry DOI: 10.7270/Q2WD42R1
More data for this
Ligand-Target Pair
Na,K-ATPase alpha2beta1


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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90n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase alpha1beta1


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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97n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50009665
PNG
(CHEMBL3235222)
Show SMILES O\N=C\C(=O)c1cccc(OCC2CCN(Cc3ccccc3)CC2)n1
Show InChI InChI=1S/C20H23N3O3/c24-19(13-21-25)18-7-4-8-20(22-18)26-15-17-9-11-23(12-10-17)14-16-5-2-1-3-6-16/h1-8,13,17,25H,9-12,14-15H2/b21-13+
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1.99E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50009650
PNG
(CHEMBL3235207)
Show SMILES CC(=O)C(=N/O)\C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C16H21N3O3/c1-12(20)15(18-22)16(21)17-14-7-9-19(10-8-14)11-13-5-3-2-4-6-13/h2-6,14,22H,7-11H2,1H3,(H,17,21)/b18-15+
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2.34E+5n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50009653
PNG
(CHEMBL3235210)
Show SMILES O\N=C(/C#N)C(=O)NCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C16H20N4O2/c17-10-15(19-22)16(21)18-11-13-6-8-20(9-7-13)12-14-4-2-1-3-5-14/h1-5,13,22H,6-9,11-12H2,(H,18,21)/b19-15+
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9.50E+7n/an/an/an/an/an/an/an/a



Southwest Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate after 4 hrs by robotic spectrophotometric assay


Bioorg Med Chem Lett 24: 1711-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.049
BindingDB Entry DOI: 10.7270/Q280545W
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226472
PNG
(CHEMBL24880)
Show SMILES CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C24H25ClN4O5/c1-3-4-5-21-27-23(25)20(14-22(30)34-2)28(21)15-16-6-10-18(11-7-16)26-24(31)17-8-12-19(13-9-17)29(32)33/h6-13H,3-5,14-15H2,1-2H3,(H,26,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin II receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226473
PNG
(CHEMBL26712)
Show SMILES CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1
Show InChI InChI=1S/C25H29ClN4O5S/c1-4-5-10-22-28-24(26)21(15-23(31)35-2)30(22)16-17-11-13-18(14-12-17)27-25(32)19-8-6-7-9-20(19)29-36(3,33)34/h6-9,11-14,29H,4-5,10,15-16H2,1-3H3,(H,27,32)
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n/an/a 2.30E+3n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin II receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226474
PNG
(CHEMBL26727)
Show SMILES CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1
Show InChI InChI=1S/C25H26ClF3N4O5S/c1-3-4-8-21-31-23(26)20(14-22(34)38-2)33(21)15-16-9-11-18(12-10-16)30-24(35)17-6-5-7-19(13-17)32-39(36,37)25(27,28)29/h5-7,9-13,32H,3-4,8,14-15H2,1-2H3,(H,30,35)
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n/an/a 1.30E+3n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin II receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226475
PNG
(CHEMBL27338)
Show SMILES OC(=O)c1ccccc1C(=O)Nc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C18H15N3O3/c22-17(15-3-1-2-4-16(15)18(23)24)20-14-7-5-13(6-8-14)11-21-10-9-19-12-21/h1-10,12H,11H2,(H,20,22)(H,23,24)
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n/an/a 1.00E+5n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin ll receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226476
PNG
(CHEMBL27168)
Show SMILES CCCCc1nc(Cl)c(CC(O)=O)n1Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C17H19ClN2O4/c1-2-3-7-14-19-16(18)13(9-15(21)22)20(14)10-11-5-4-6-12(8-11)17(23)24/h4-6,8H,2-3,7,9-10H2,1H3,(H,21,22)(H,23,24)
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n/an/a 1.00E+5n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin II receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226477
PNG
(CHEMBL281761)
Show SMILES CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc3ccccc3cc2C(O)=O)cc1
Show InChI InChI=1S/C29H28ClN3O5/c1-3-4-9-25-32-27(30)24(16-26(34)38-2)33(25)17-18-10-12-21(13-11-18)31-28(35)22-14-19-7-5-6-8-20(19)15-23(22)29(36)37/h5-8,10-15H,3-4,9,16-17H2,1-2H3,(H,31,35)(H,36,37)
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n/an/a 5.80E+3n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin II receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226478
PNG
(CHEMBL27977)
Show SMILES CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(I)ccc2NS(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C25H25ClF3IN4O5S/c1-3-4-5-21-32-23(26)20(13-22(35)39-2)34(21)14-15-6-9-17(10-7-15)31-24(36)18-12-16(30)8-11-19(18)33-40(37,38)25(27,28)29/h6-12,33H,3-5,13-14H2,1-2H3,(H,31,36)
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n/an/a 3.40E+3n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin II receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-3/beta-1


(Rattus norvegicus)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Na+/K+-ATPase alpha3/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...


J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
BindingDB Entry DOI: 10.7270/Q2T43WJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na+/K+ ATPase alpha-2/beta-1


(Rattus norvegicus)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Na+/K+-ATPase alpha2/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...


J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
BindingDB Entry DOI: 10.7270/Q2T43WJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na+/K+ ATPase alpha-1/beta-1


(RAT-Rattus norvegicus)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Na+/K+-ATPase alpha1/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...


J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
BindingDB Entry DOI: 10.7270/Q2T43WJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...


J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
BindingDB Entry DOI: 10.7270/Q2T43WJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N+/K+ ATPase alpha-4/beta-3


(Rattus norvegicus)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta3 expressed in baculovirus infected Sf9 cell membranes using [gamma-32P]ATP as substrate prein...


J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
BindingDB Entry DOI: 10.7270/Q2T43WJH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of Tracer Red from human ERG expressed in cell membranes by fluorescence polarization assay


J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
BindingDB Entry DOI: 10.7270/Q2T43WJH
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a<97n/an/an/an/an/an/a



Institut Pasteur Korea



Assay Description
Ten-point DRCs were generated for each drug. Vero cells were seeded at 1.2  104 cells per well in DMEM, supplemented with 2% FBS and 1 ...


Antimicrob Agents Chemother 64: (2020)


Article DOI: 10.1128/AAC.00819-20
BindingDB Entry DOI: 10.7270/Q22N54QR
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226470
PNG
(CHEMBL28013)
Show SMILES CCCCc1nc(Cl)c(COC)n1Cc1ccc(cc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C22H28ClN3O4/c1-3-4-7-19-24-20(23)18(14-30-2)26(19)13-15-8-10-16(11-9-15)21(27)25-12-5-6-17(25)22(28)29/h8-11,17H,3-7,12-14H2,1-2H3,(H,28,29)/t17-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin II receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Angiotensin II receptor


(RAT)
BDBM50226469
PNG
(CHEMBL24952)
Show SMILES CCCCc1nc(Cl)c(CC(O)=O)n1Cc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C16H18ClN3O4/c1-2-3-8-14-18-16(17)13(9-15(21)22)19(14)10-11-6-4-5-7-12(11)20(23)24/h4-7H,2-3,8-10H2,1H3,(H,21,22)
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n/an/a 1.50E+4n/an/an/an/an/an/a



E. I. du Pont de Nemours & Company, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration that gave 50 percent displacement of specific binding of [3H]AII (2 nM) to Angiotensin II receptor


J Med Chem 33: 1312-29 (1990)


Article DOI: 10.1021/jm00167a007
BindingDB Entry DOI: 10.7270/Q2TM7DCT
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against rat kidney Na+/K+ ATPase was determined by fiske subbarow method


Bioorg Med Chem Lett 5: 827-830 (1995)


Article DOI: 10.1016/0960-894X(95)00121-9
BindingDB Entry DOI: 10.7270/Q2XK8FJF
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM50221725
PNG
(CHEMBL424047)
Show SMILES OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(CC1)C(=O)CCCC1CCCCC1
Show InChI InChI=1S/C25H40N4O5/c30-21(8-4-7-18-5-2-1-3-6-18)27-13-15-28(16-14-27)25(34)29-22(24(32)33)20(23(29)31)17-19-9-11-26-12-10-19/h18-20,22,26H,1-17H2,(H,32,33)/t20-,22+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human tryptase


Bioorg Med Chem Lett 14: 2233-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.012
BindingDB Entry DOI: 10.7270/Q2SB4697
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 29.7n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2251GNN
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a>3.42E+5n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of HIV1 RT


J Nat Prod 54: 143-54


Article DOI: 10.1021/np50073a012
BindingDB Entry DOI: 10.7270/Q2NK3HTG
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 1.15E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2TQ5ZXW
More data for this
Ligand-Target Pair
Transcription Factor STAT1


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a>5.57E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K935ZR
More data for this
Ligand-Target Pair