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Compile Data Set for Download or QSAR

Found 7 hits of ki data for polymerid = 4999   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85108
PNG
(AANAT bisubstrate analog, 3)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C35H51N8O17P3S/c1-35(2,30(47)33(48)38-12-10-26(45)37-13-15-64-14-11-22(44)7-5-6-21-16-39-24-9-4-3-8-23(21)24)18-57-63(54,55)60-62(52,53)56-17-25-29(59-61(49,50)51)28(46)34(58-25)43-20-42-27-31(36)40-19-41-32(27)43/h3-4,8-9,16,19-20,25,28-30,34,39,46-47H,5-7,10-15,17-18H2,1-2H3,(H,37,45)(H,38,48)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51)/t25-,28+,29-,30+,34?/m1/s1
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PubMed
32 -10.4n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Citation and Details
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85109
PNG
(AANAT bisubstrate analog, 1)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2CC=CCc12
Show InChI InChI=1S/C33H50N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-4,13,17-18,22,26-28,32,38,45-46H,5-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26+,27-,28+,32?/m1/s1
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PubMed
48 -10.1n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Citation and Details
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85110
PNG
(AANAT bisubstrate analog, 2)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)NCCc1c[nH]c2CC=CCc12
Show InChI InChI=1S/C34H52N9O17P3S/c1-34(2,29(47)32(48)38-11-8-24(44)37-12-14-64-13-9-25(45)36-10-7-20-15-39-22-6-4-3-5-21(20)22)17-57-63(54,55)60-62(52,53)56-16-23-28(59-61(49,50)51)27(46)33(58-23)43-19-42-26-30(35)40-18-41-31(26)43/h3-4,15,18-19,23,27-29,33,39,46-47H,5-14,16-17H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t23-,27+,28-,29+,33?/m1/s1
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PubMed
67 -9.94n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Citation and Details
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85112
PNG
(AANAT bisubstrate analog, 5)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C33H49N8O16P3S/c1-33(2,28(44)31(45)36-11-10-24(42)35-12-14-61-13-6-5-7-20-15-37-22-9-4-3-8-21(20)22)17-54-60(51,52)57-59(49,50)53-16-23-27(56-58(46,47)48)26(43)32(55-23)41-19-40-25-29(34)38-18-39-30(25)41/h3-4,8-9,15,18-19,23,26-28,32,37,43-44H,5-7,10-14,16-17H2,1-2H3,(H,35,42)(H,36,45)(H,49,50)(H,51,52)(H2,34,38,39)(H2,46,47,48)/t23-,26+,27-,28+,32?/m1/s1
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PubMed
310 -9.02n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Citation and Details
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85111
PNG
(AANAT bisubstrate analog, 4)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C34H51N8O16P3S/c1-34(2,29(45)32(46)37-12-11-25(43)36-13-15-62-14-7-3-4-8-21-16-38-23-10-6-5-9-22(21)23)18-55-61(52,53)58-60(50,51)54-17-24-28(57-59(47,48)49)27(44)33(56-24)42-20-41-26-30(35)39-19-40-31(26)42/h5-6,9-10,16,19-20,24,27-29,33,38,44-45H,3-4,7-8,11-15,17-18H2,1-2H3,(H,36,43)(H,37,46)(H,50,51)(H,52,53)(H2,35,39,40)(H2,47,48,49)/t24-,27+,28-,29+,33?/m1/s1
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PubMed
360 -8.93n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Citation and Details
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85113
PNG
(AANAT bisubstrate analog, 6)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C32H47N8O16P3S/c1-32(2,27(43)30(44)35-10-9-23(41)34-11-13-60-12-5-6-19-14-36-21-8-4-3-7-20(19)21)16-53-59(50,51)56-58(48,49)52-15-22-26(55-57(45,46)47)25(42)31(54-22)40-18-39-24-28(33)37-17-38-29(24)40/h3-4,7-8,14,17-18,22,25-27,31,36,42-43H,5-6,9-13,15-16H2,1-2H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,37,38)(H2,45,46,47)/t22-,25+,26-,27+,31?/m1/s1
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PubMed
840 -8.42n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Citation and Details
More data for this
Ligand-Target Pair
Serotonin N-acetyltransferase (AANAT)


(Homo sapiens (Human))
BDBM85114
PNG
(AANAT bisubstrate analog, 7)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC[NH2+]CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C34H52N9O16P3S/c1-34(2,29(46)32(47)38-12-9-25(44)37-13-15-63-14-5-10-36-11-8-21-16-39-23-7-4-3-6-22(21)23)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(45)33(57-24)43-20-42-26-30(35)40-19-41-31(26)43/h3-4,6-7,16,19-20,24,27-29,33,36,39,45-46H,5,8-15,17-18H2,1-2H3,(H,37,44)(H,38,47)(H,51,52)(H,53,54)(H2,35,40,41)(H2,48,49,50)/p+1/t24-,27+,28-,29+,33?/m1/s1
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PubMed
5.84E+3 -7.25n/an/an/an/an/a6.830



Johns Hopkins University School of Medicine



Assay Description
AANAT activity was measured using a spectrophotometric assay in which the enzymatic product CoASH concentration were determined indirectly by monitor...


Citation and Details
More data for this
Ligand-Target Pair