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PubMed code 17924613

Compile data set for download or QSAR
Found 9 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
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224325
PNG
(6-(5-(1-acetyl-2-oxoindolin-3-yl)-4-oxo-2-thioxoth...)
Show SMILES CC(=O)n1c(O)c(-c2sc(=S)n(CCCCCC(O)=O)c2O)c2ccccc12 |(14.02,-32.05,;15.56,-32.07,;16.32,-33.41,;16.35,-30.75,;17.88,-30.9,;18.63,-32.23,;18.49,-29.5,;20.03,-29.5,;20.95,-30.74,;22.41,-30.26,;23.74,-31.03,;22.41,-28.72,;23.73,-27.92,;25.08,-28.65,;26.39,-27.85,;27.75,-28.58,;29.06,-27.78,;30.42,-28.52,;31.73,-27.72,;30.46,-30.06,;20.95,-28.24,;20.47,-26.78,;17.34,-28.47,;17.34,-26.92,;16.01,-26.16,;14.68,-26.92,;14.68,-28.47,;16.02,-29.25,)|
Show InChI InChI=1S/C19H20N2O5S2/c1-11(22)21-13-8-5-4-7-12(13)15(17(21)25)16-18(26)20(19(27)28-16)10-6-2-3-9-14(23)24/h4-5,7-8,25-26H,2-3,6,9-10H2,1H3,(H,23,24)
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n/an/a 6.80E+3n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by TLC-based radioactive assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224327
PNG
(6-(5-(1-(4-fluorobenzyl)-2-oxoindolin-3-yl)-4-oxo-...)
Show SMILES OC(=O)CCCCCn1c(O)c(sc1=S)C1C(=O)N(Cc2ccc(F)cc2)c2ccccc12 |w:15.16|
Show InChI InChI=1S/C24H23FN2O4S2/c25-16-11-9-15(10-12-16)14-27-18-7-4-3-6-17(18)20(22(27)30)21-23(31)26(24(32)33-21)13-5-1-2-8-19(28)29/h3-4,6-7,9-12,20,31H,1-2,5,8,13-14H2,(H,28,29)
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n/an/a 1.11E+4n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by TLC-based radioactive assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224329
PNG
(2-(4-oxo-5-(2-oxo-1-(2-oxo-2-(phenylamino)ethyl)in...)
Show SMILES Oc1c(sc(=S)n1CCS(O)(=O)=O)C1C(=O)N(CC(=O)Nc2ccccc2)c2ccccc12 |w:13.14|
Show InChI InChI=1S/C21H19N3O6S3/c25-16(22-13-6-2-1-3-7-13)12-24-15-9-5-4-8-14(15)17(19(24)26)18-20(27)23(21(31)32-18)10-11-33(28,29)30/h1-9,17,27H,10-12H2,(H,22,25)(H,28,29,30)
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n/an/a 1.58E+4n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by spectrophotometric assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224330
PNG
(2-{5-[1-(4-methyl-benzyl)-2-oxo-2,3-dihydro-1H-ind...)
Show SMILES Cc1ccc(CN2C(=O)C(c3ccccc23)c2sc(=S)n(CCS(O)(=O)=O)c2O)cc1 |w:9.8|
Show InChI InChI=1S/C21H20N2O5S3/c1-13-6-8-14(9-7-13)12-23-16-5-3-2-4-15(16)17(19(23)24)18-20(25)22(21(29)30-18)10-11-31(26,27)28/h2-9,17,25H,10-12H2,1H3,(H,26,27,28)
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n/an/a 2.52E+4n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by spectrophotometric assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224325
PNG
(6-(5-(1-acetyl-2-oxoindolin-3-yl)-4-oxo-2-thioxoth...)
Show SMILES CC(=O)n1c(O)c(-c2sc(=S)n(CCCCCC(O)=O)c2O)c2ccccc12 |(14.02,-32.05,;15.56,-32.07,;16.32,-33.41,;16.35,-30.75,;17.88,-30.9,;18.63,-32.23,;18.49,-29.5,;20.03,-29.5,;20.95,-30.74,;22.41,-30.26,;23.74,-31.03,;22.41,-28.72,;23.73,-27.92,;25.08,-28.65,;26.39,-27.85,;27.75,-28.58,;29.06,-27.78,;30.42,-28.52,;31.73,-27.72,;30.46,-30.06,;20.95,-28.24,;20.47,-26.78,;17.34,-28.47,;17.34,-26.92,;16.01,-26.16,;14.68,-26.92,;14.68,-28.47,;16.02,-29.25,)|
Show InChI InChI=1S/C19H20N2O5S2/c1-11(22)21-13-8-5-4-7-12(13)15(17(21)25)16-18(26)20(19(27)28-16)10-6-2-3-9-14(23)24/h4-5,7-8,25-26H,2-3,6,9-10H2,1H3,(H,23,24)
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n/an/a 2.84E+4n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by spectrophotometric assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224331
PNG
(6-(5-(1-allyl-5-bromo-2-oxoindolin-3-yl)-4-oxo-2-t...)
Show SMILES OC(=O)CCCCCn1c(O)c(sc1=S)C1C(=O)N(CC=C)c2ccc(Br)cc12 |w:15.16|
Show InChI InChI=1S/C20H21BrN2O4S2/c1-2-9-22-14-8-7-12(21)11-13(14)16(18(22)26)17-19(27)23(20(28)29-17)10-5-3-4-6-15(24)25/h2,7-8,11,16,27H,1,3-6,9-10H2,(H,24,25)
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n/an/a 3.99E+4n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by spectrophotometric assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224327
PNG
(6-(5-(1-(4-fluorobenzyl)-2-oxoindolin-3-yl)-4-oxo-...)
Show SMILES OC(=O)CCCCCn1c(O)c(sc1=S)C1C(=O)N(Cc2ccc(F)cc2)c2ccccc12 |w:15.16|
Show InChI InChI=1S/C24H23FN2O4S2/c25-16-11-9-15(10-12-16)14-27-18-7-4-3-6-17(18)20(22(27)30)21-23(31)26(24(32)33-21)13-5-1-2-8-19(28)29/h3-4,6-7,9-12,20,31H,1-2,5,8,13-14H2,(H,28,29)
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n/an/a 4.52E+4n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by spectrophotometric assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224328
PNG
(6-(4-oxo-5-(2-oxoindolin-3-yl)-2-thioxothiazolidin...)
Show SMILES OC(=O)CCCCCn1c(O)c(sc1=S)C1C(=O)Nc2ccccc12 |w:15.16|
Show InChI InChI=1S/C17H18N2O4S2/c20-12(21)8-2-1-5-9-19-16(23)14(25-17(19)24)13-10-6-3-4-7-11(10)18-15(13)22/h3-4,6-7,13,23H,1-2,5,8-9H2,(H,18,22)(H,20,21)
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n/an/a 5.29E+4n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by spectrophotometric assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase


(Ovis aries)		BDBM50224326
PNG
(CHEMBL440979 | {4-[(4-benzyloxy-benzoyl)-hydrazono...)
Show SMILES OC(=O)COc1ccc(\C=N\NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C23H20N2O5/c26-22(27)16-30-20-10-6-17(7-11-20)14-24-25-23(28)19-8-12-21(13-9-19)29-15-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,25,28)(H,26,27)/b24-14+
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n/an/a 4.02E+5n/an/an/an/an/an/a



Johns Hopkins School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine AANAT by spectrophotometric assay

J Med Chem 50: 5330-8 (2007)


Article DOI: 10.1021/jm0706463
BindingDB Entry DOI: 10.7270/Q2SB45G2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%