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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50008230   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50150105
PNG
(CHEMBL124069 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...)
Show SMILES Fc1cc2CCCOc2c(OCCNCCCc2c[nH]c3ccc(F)cc23)c1
Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-6-20-19(12-17)16(14-26-20)3-1-7-25-8-10-27-21-13-18(24)11-15-4-2-9-28-22(15)21/h5-6,11-14,25-26H,1-4,7-10H2
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 0.5n/an/an/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of 5HT transporter (unknown origin)

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50150093
PNG
(CHEMBL340873 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...)
Show SMILES Fc1ccc2[nH]cc(CCNCCOc3cc(F)cc4CCCOc34)c2c1
Show InChI InChI=1S/C21H22F2N2O2/c22-16-3-4-19-18(11-16)15(13-25-19)5-6-24-7-9-26-20-12-17(23)10-14-2-1-8-27-21(14)20/h3-4,10-13,24-25H,1-2,5-9H2
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 5n/an/an/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of 5HT transporter (unknown origin)

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50150093
PNG
(CHEMBL340873 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...)
Show SMILES Fc1ccc2[nH]cc(CCNCCOc3cc(F)cc4CCCOc34)c2c1
Show InChI InChI=1S/C21H22F2N2O2/c22-16-3-4-19-18(11-16)15(13-25-19)5-6-24-7-9-26-20-12-17(23)10-14-2-1-8-27-21(14)20/h3-4,10-13,24-25H,1-2,5-9H2
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 30n/an/an/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Agonist activity at 5HT1A receptor (unknown origin)

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50150105
PNG
(CHEMBL124069 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...)
Show SMILES Fc1cc2CCCOc2c(OCCNCCCc2c[nH]c3ccc(F)cc23)c1
Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-6-20-19(12-17)16(14-26-20)3-1-7-25-8-10-27-21-13-18(24)11-15-4-2-9-28-22(15)21/h5-6,11-14,25-26H,1-4,7-10H2
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 30n/an/an/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Agonist activity at 5HT1A receptor (unknown origin)

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50516934
PNG
(CHEMBL4468611)
Show SMILES CCCCC(O)(c1c(NC(=O)OCC)[nH]c2ccc(Br)cc12)C(F)(F)F
Show InChI InChI=1S/C17H20BrF3N2O3/c1-3-5-8-16(25,17(19,20)21)13-11-9-10(18)6-7-12(11)22-14(13)23-15(24)26-4-2/h6-7,9,22,25H,3-5,8H2,1-2H3,(H,23,24)
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UniProtKB/TrEMBL

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n/an/a 1.93E+3n/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of HIV1 3B Y181C mutant infected in human MT2 cells assessed as reduction in virus-induced cytopathogenicity after 3 days by BrightGlo luc...

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50516933
PNG
(CHEMBL4555803)
Show SMILES Cn1cc(CC#C)c2cccc(O)c12
Show InChI InChI=1S/C12H11NO/c1-3-5-9-8-13(2)12-10(9)6-4-7-11(12)14/h1,4,6-8,14H,5H2,2H3
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n/an/a 6.22E+3n/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX2 assessed as decrease in PGE2 release after 10 mins by EIA

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50516932
PNG
(CHEMBL1652111 | IDX899)
Show SMILES COP(=O)(c1c([nH]c2ccc(Cl)cc12)C(N)=O)c1cc(C)cc(\C=C\C#N)c1
Show InChI InChI=1S/C20H17ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h3-6,8-11,24H,1-2H3,(H2,23,25)/b4-3+
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n/an/a 1.10E+4n/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase Y181C/K103N double mutant infected in human MT4 cells assessed as reduction in virus-induced cytopathogenici...

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium tuberculosis)		BDBM50516935
PNG
(CHEMBL4526073)
Show SMILES CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCC(O)=O)cc12
Show InChI InChI=1S/C22H23NO4/c1-15-22(16(2)24)19-13-18(27-12-6-9-21(25)26)10-11-20(19)23(15)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,25,26)
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n/an/a 1.50E+5n/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50516935
PNG
(CHEMBL4526073)
Show SMILES CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCC(O)=O)cc12
Show InChI InChI=1S/C22H23NO4/c1-15-22(16(2)24)19-13-18(27-12-6-9-21(25)26)10-11-20(19)23(15)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,25,26)
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n/an/a 9.80E+5n/an/an/an/an/an/a



ISF College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human DHFR

Eur J Med Chem 180: 562-612 (2019)


Article DOI: 10.1016/j.ejmech.2019.07.019
BindingDB Entry DOI: 10.7270/Q2K93BWX
More data for this
Ligand-Target Pair