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BDBM50101705 Bisubstrate Analogue::[5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl] phosphate

SMILES: CCC(CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(=O)CCCc1c[nH]c2ccccc12

InChI Key: InChIKey=WXAUCSCNAJXICP-UHFFFAOYNA-L

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50101705   
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


(Ovis aries)
BDBM50101705
PNG
(Bisubstrate Analogue | [5-(6-amino-9H-purin-9-yl)-...)
Show SMILES CCC(CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1/C37H55N8O17P3S/c1-4-22(26(46)11-7-8-23-16-41-25-10-6-5-9-24(23)25)18-66-15-14-39-28(47)12-13-40-35(50)32(49)37(2,3)19-59-65(56,57)62-64(54,55)58-17-27-31(61-63(51,52)53)30(48)36(60-27)45-21-44-29-33(38)42-20-43-34(29)45/h5-6,9-10,16,20-22,27,30-32,36,41,48-49H,4,7-8,11-15,17-19H2,1-3H3,(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,38,42,43)(H2,51,52,53)/p-2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
21n/an/an/an/an/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of serotonin N-acetyl-transferase


J Med Chem 44: 2479-85 (2001)


Article DOI: 10.1021/jm010049v
BindingDB Entry DOI: 10.7270/Q2319WKP
More data for this
Ligand-Target Pair