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PubChem AID 463125

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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
Oxytocin receptor


(HEK293)
BDBM75709
PNG
(4-[(1,3-diphenyl-4-pyrazolyl)methylideneamino]-3-p...)
Show SMILES S=c1[nH]nc(-c2ccncc2)n1N=Cc1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H17N7S/c31-23-27-26-22(18-11-13-24-14-12-18)30(23)25-15-19-16-29(20-9-5-2-6-10-20)28-21(19)17-7-3-1-4-8-17/h1-16H,(H,27,31)/b25-15+
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n/an/an/an/a>2.99E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28S4NCB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/an/an/a>2.99E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28S4NCB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM75710
PNG
(1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-chloropheny...)
Show SMILES CCOc1ccc(cc1)-c1c(nnn1-c1nonc1N)C(=O)NN=Cc1ccc(Cl)cc1
Show InChI InChI=1S/C20H17ClN8O3/c1-2-31-15-9-5-13(6-10-15)17-16(24-28-29(17)19-18(22)26-32-27-19)20(30)25-23-11-12-3-7-14(21)8-4-12/h3-11H,2H2,1H3,(H2,22,26)(H,25,30)
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n/an/an/an/a>2.99E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28S4NCB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM75708
PNG
(5-tert-Butyl-3-(4-chloro-phenyl)-7-(3,5-dimethyl-p...)
Show SMILES Cc1cc(C)n(n1)-c1cc(nc2c(cnn12)-c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C21H22ClN5/c1-13-10-14(2)26(25-13)19-11-18(21(3,4)5)24-20-17(12-23-27(19)20)15-6-8-16(22)9-7-15/h6-12H,1-5H3
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n/an/an/an/a>2.99E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28S4NCB
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM44964
PNG
(3-(3,3-diphenylpropanoylamino)-N-(2-ethoxyphenyl)b...)
Show SMILES CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C30H28N2O3/c1-2-35-28-19-10-9-18-27(28)32-30(34)24-16-11-17-25(20-24)31-29(33)21-26(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-20,26H,2,21H2,1H3,(H,31,33)(H,32,34)
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n/an/an/an/a>2.99E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28S4NCB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%