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Compile Data Set for Download or QSAR

Found 5 hits of ki data for polymerid = 50000522,50006548   
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
Indolethylamine N-methyltransferase


(Homo sapiens)
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant towards indole N-methyl-transferase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indolethylamine N-methyltransferase


(Homo sapiens)
BDBM50367839
PNG
(CHEMBL2368635)
Show SMILES [I-].C[S+](CCCCc1c[nH]c2ccccc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C23H29N6O3S.HI/c1-33(9-5-4-6-14-10-25-16-8-3-2-7-15(14)16)11-17-19(30)20(31)23(32-17)29-13-28-18-21(24)26-12-27-22(18)29;/h2-3,7-8,10,12-13,17,19-20,23,25,30-31H,4-6,9,11H2,1H3,(H2,24,26,27);1H/q+1;/p-1/t17-,19-,20-,23-,33?;/m1./s1
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1.20E+4n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of compound against indole N-methyl transferase


Citation and Details
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens)
BDBM50367125
PNG
(CHEMBL3085550)
Show SMILES [O-][Cl](=O)(=O)=O.C[S+](CCCCc1c[nH]c2ccccc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C23H29N6O3S.ClHO4/c1-33(9-5-4-6-14-10-25-16-8-3-2-7-15(14)16)11-17-19(30)20(31)23(32-17)29-13-28-18-21(24)26-12-27-22(18)29;2-1(3,4)5/h2-3,7-8,10,12-13,17,19-20,23,25,30-31H,4-6,9,11H2,1H3,(H2,24,26,27);(H,2,3,4,5)/q+1;/p-1/t17-,19-,20-,23-,33?;/m1./s1
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1.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant towards indole N-methyl-transferase


Citation and Details
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens)
BDBM50367124
PNG
(CHEMBL606327)
Show SMILES C[S+](CCCc1c[nH]c2ccccc12)C[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H27N6O3S/c1-32(8-4-5-13-9-24-15-7-3-2-6-14(13)15)10-16-18(29)19(30)22(31-16)28-12-27-17-20(23)25-11-26-21(17)28/h2-3,6-7,9,11-12,16,18-19,22,24,29-30H,4-5,8,10H2,1H3,(H2,23,25,26)/q+1/t16-,18-,19-,22?,32?/m1/s1
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4.44E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant towards indole N-methyl-transferase


Citation and Details
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens)
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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7.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant towards indole N-methyl-transferase


Citation and Details
More data for this
Ligand-Target Pair