Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002242 2
Target name Tax id
S-adenosylmethionine synthetase (MAT 1 and MAT 2) 10116.0
667.424
Chemical Representations
InChI InChI=1S/C16H28N7O14P3S/c17-8(16(26)27)1-2-41-4-7(36-40(33,34)37-39(31,32)22-38(28,29)30)3-9-11(24)12(25)15(35-9)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,33,34)(H2,18,19,20)(H4,22,28,29,30,31,32)/t7?,8-,9+,11+,12+,15+/m0/s1
InChI Key RNHQQJAVJKCFTI-JGCREQEZSA-N
SMILES Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(CSCC[C@H](N)C(=O)O)OP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
Molecular Formula C16H28N7O14P3S
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -1.762 Computed by RDKit
Heavy Atom Count 41 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 16 Computed by RDKit
Hydrogen Bond Donor Count 10 Computed by RDKit
Rotatable Bond Count 15 Computed by RDKit
Topological Polar Surface Area 345.250 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
S-adenosylmethionine synthetase (MAT 1 and MAT 2) Ki = 390.0 nM Inhibition constant of ATP varied compound was measured on M-2 variate methionine adenosyltransferase in rat kidney CHEMBL1124309
S-adenosylmethionine synthetase (MAT 1 and MAT 2) Ki = 2200.0 nM Inhibition constant of Met varied compound was measured on M-2 variant methionine adenosyltransferase in rat kidney CHEMBL1124309
S-adenosylmethionine synthetase (MAT 1 and MAT 2) Ki = 630.0 nM Inhibition constant of ATP varied compound was measured on MT variant methionine adenosyltransferase in rat ascitic hepatoma cells CHEMBL1124309
S-adenosylmethionine synthetase (MAT 1 and MAT 2) Ki = 2700.0 nM Inhibition constant of Met varied compound was measured on MT variant methionine adenosyltransferase in rat ascitic hepatoma cells CHEMBL1124309