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Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'jha' and Initial = 'v'   
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
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))
BDBM50585957
PNG
(CHEMBL5076191)
Show SMILES CCN(CC)c1ccc(C=O)cc1[N+]([O-])=O
PDB

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240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 using 4-NBA and NADP+ as substrate by Michaelis-Menten based analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))
BDBM50585956
PNG
(CHEMBL5082977)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1[N+]([O-])=O
PDB

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300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 using 4-NBA and NADP+ as substrate by Michaelis-Menten based analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585949
PNG
(CHEMBL5083058)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1Br
PDB

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460n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as increase in Km without change in Vmax using hexanal as substra...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585951
PNG
(CHEMBL5086460)
Show SMILES Cc1cc(C=O)ccc1N1CCCCC1
PDB

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<1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as increase in Km without change in Vmax using hexanal as substra...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585950
PNG
(CHEMBL5075900)
Show SMILES CC(C)Oc1ccc(C=O)cc1
PDB

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<1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as increase in Km without change in Vmax using hexanal as substra...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585950
PNG
(CHEMBL5075900)
Show SMILES CC(C)Oc1ccc(C=O)cc1
PDB

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n/an/a 260n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM69358
PNG
(3-nitro-4-(1-pyrrolidinyl)benzaldehyde | 3-nitro-4...)
Show SMILES [O-][N+](=O)c1cc(C=O)ccc1N1CCCC1
Show InChI InChI=1S/C11H12N2O3/c14-8-9-3-4-10(11(7-9)13(15)16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
PDB

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n/an/a 270n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585951
PNG
(CHEMBL5086460)
Show SMILES Cc1cc(C=O)ccc1N1CCCCC1
PDB

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n/an/a 300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585952
PNG
(CHEMBL5090970)
Show SMILES Clc1cc(C=O)ccc1N1CCCC1
PDB

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n/an/a 310n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))
BDBM50076742
PNG
(CHEBI:86194 | CHEMBL3416563)
Show SMILES CCN(CC)c1ccc(C=O)cc1
Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
PDB
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n/an/a 480n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585953
PNG
(CHEMBL5087589)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1Cl
PDB

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n/an/a 550n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585949
PNG
(CHEMBL5083058)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1Br
PDB

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n/an/a 630n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))
BDBM50585947
PNG
(CHEMBL5093301)
Show SMILES Cc1cc(C=O)ccc1N1CCCC1
PDB
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n/an/a 800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))
BDBM50585948
PNG
(CHEMBL5083538)
Show SMILES COc1cc(C=O)ccc1N1CCCC1
PDB
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n/an/a 880n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585947
PNG
(CHEMBL5093301)
Show SMILES Cc1cc(C=O)ccc1N1CCCC1
PDB

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n/an/a 1.15E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))
BDBM50585957
PNG
(CHEMBL5076191)
Show SMILES CCN(CC)c1ccc(C=O)cc1[N+]([O-])=O
PDB

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n/an/a 1.29E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))
BDBM50585956
PNG
(CHEMBL5082977)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1[N+]([O-])=O
PDB

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n/an/a 1.61E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585954
PNG
(CHEMBL5092526)
Show SMILES Clc1cc(C=O)ccc1N1CCOCC1
PDB

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n/an/a 2.37E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585948
PNG
(CHEMBL5083538)
Show SMILES COc1cc(C=O)ccc1N1CCCC1
PDB

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n/an/a 4.86E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))
BDBM50076742
PNG
(CHEBI:86194 | CHEMBL3416563)
Show SMILES CCN(CC)c1ccc(C=O)cc1
Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
PDB

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n/an/a 5.67E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1


(Homo sapiens (Human))
BDBM50585949
PNG
(CHEMBL5083058)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1Br
PDB
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n/an/a 7.08E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))
BDBM50585949
PNG
(CHEMBL5083058)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1Br
PDB

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n/an/a 8.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50076742
PNG
(CHEBI:86194 | CHEMBL3416563)
Show SMILES CCN(CC)c1ccc(C=O)cc1
Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
PDB

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n/an/a 1.04E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585955
PNG
(CHEMBL5093580)
Show SMILES CCN(CC)c1ccc(C=O)cc1Br
PDB

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n/an/a 1.07E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))
BDBM50585953
PNG
(CHEMBL5087589)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1Cl
PDB

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n/an/a 1.37E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring


(Homo sapiens (Human))
BDBM50585954
PNG
(CHEMBL5092526)
Show SMILES Clc1cc(C=O)ccc1N1CCOCC1
PDB

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n/an/a 6.41E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50585956
PNG
(CHEMBL5082977)
Show SMILES CCCN(CCC)c1ccc(C=O)cc1[N+]([O-])=O
PDB

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n/an/a 1.06E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluori...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01367
BindingDB Entry DOI: 10.7270/Q22Z19FT
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50531774
PNG
(CHEMBL4567689)
Show SMILES O=C(C1CC1)c1ccc(cc1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H24N2O/c24-21(18-6-7-18)19-8-10-20(11-9-19)23-14-12-22(13-15-23)16-17-4-2-1-3-5-17/h1-5,8-11,18H,6-7,12-16H2
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n/an/an/an/a 38n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2A receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50531774
PNG
(CHEMBL4567689)
Show SMILES O=C(C1CC1)c1ccc(cc1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H24N2O/c24-21(18-6-7-18)19-8-10-20(11-9-19)23-14-12-22(13-15-23)16-17-4-2-1-3-5-17/h1-5,8-11,18H,6-7,12-16H2
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n/an/an/an/a 12n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2B receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50531775
PNG
(CHEMBL4460604)
Show SMILES [O-][N+](=O)c1cn(cn1)-c1ccc(cc1)C(=O)C1CC1
Show InChI InChI=1S/C13H11N3O3/c17-13(9-1-2-9)10-3-5-11(6-4-10)15-7-12(14-8-15)16(18)19/h3-9H,1-2H2
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n/an/an/an/a 1.30n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2B receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50531775
PNG
(CHEMBL4460604)
Show SMILES [O-][N+](=O)c1cn(cn1)-c1ccc(cc1)C(=O)C1CC1
Show InChI InChI=1S/C13H11N3O3/c17-13(9-1-2-9)10-3-5-11(6-4-10)15-7-12(14-8-15)16(18)19/h3-9H,1-2H2
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n/an/an/an/a 4.20n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2C receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50531776
PNG
(CHEMBL4533952)
Show SMILES O=C(C1CC1)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C13H12N2O/c16-13(10-1-2-10)11-3-5-12(6-4-11)15-8-7-14-9-15/h3-10H,1-2H2
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n/an/an/an/a 4.30n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2C receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50531776
PNG
(CHEMBL4533952)
Show SMILES O=C(C1CC1)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C13H12N2O/c16-13(10-1-2-10)11-3-5-12(6-4-11)15-8-7-14-9-15/h3-10H,1-2H2
PDB

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n/an/an/an/a 1.30n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2B receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50531775
PNG
(CHEMBL4460604)
Show SMILES [O-][N+](=O)c1cn(cn1)-c1ccc(cc1)C(=O)C1CC1
Show InChI InChI=1S/C13H11N3O3/c17-13(9-1-2-9)10-3-5-11(6-4-10)15-7-12(14-8-15)16(18)19/h3-9H,1-2H2
PDB
MMDB

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n/an/an/an/a 46n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2A receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50531774
PNG
(CHEMBL4567689)
Show SMILES O=C(C1CC1)c1ccc(cc1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H24N2O/c24-21(18-6-7-18)19-8-10-20(11-9-19)23-14-12-22(13-15-23)16-17-4-2-1-3-5-17/h1-5,8-11,18H,6-7,12-16H2
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n/an/an/an/a 5n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2C receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50531776
PNG
(CHEMBL4533952)
Show SMILES O=C(C1CC1)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C13H12N2O/c16-13(10-1-2-10)11-3-5-12(6-4-11)15-8-7-14-9-15/h3-10H,1-2H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
n/an/an/an/a 50n/an/an/an/a



CSIR-Central Drug Research Institute (CSIR-CDRI)

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5HT2A receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-i...


Eur J Med Chem 164: 499-516 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.070
BindingDB Entry DOI: 10.7270/Q2XS5ZW2
More data for this
Ligand-Target Pair