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Compile Data Set for Download or QSAR

Found 6 hits from City University of New York Hunter College   
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
UniProtKB/SwissProt

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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 530n/an/an/an/an/an/a



City University of New York Hunter College



Assay Description
IC50 values for compounds 8, 15a, 15b, 16 and 17 determined with a microplate assay [Rhee et al., J. Chromatogr., 915:217-223] using lyophilised Elec...


J Enzyme Inhib Med Chem 26: 46-55 (2011)


Article DOI: 10.3109/14756361003671078
BindingDB Entry DOI: 10.7270/Q2T43RZ7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50114920
PNG
((+/-)-Nantenine | NANTENINE | Nantenine | Nantenin...)
Show SMILES COc1cc2CCN(C)C3Cc4cc5OCOc5cc4-c(c1OC)c23
Show InChI InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.09E+3n/an/an/an/an/an/a



City University of New York Hunter College



Assay Description
IC50 values for compounds 8, 15a, 15b, 16 and 17 determined with a microplate assay [Rhee et al., J. Chromatogr., 915:217-223] using lyophilised Elec...


J Enzyme Inhib Med Chem 26: 46-55 (2011)


Article DOI: 10.3109/14756361003671078
BindingDB Entry DOI: 10.7270/Q2T43RZ7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM234331
PNG
(8-(benzo[d][1,3]dioxol-5-yl)-6,7-dimethoxy-1,2-dim...)
Show SMILES COc1cc2CCN(C)C(C)c2c(-c2ccc3OCOc3c2)c1OC
Show InChI InChI=1S/C20H23NO4/c1-12-18-14(7-8-21(12)2)10-17(22-3)20(23-4)19(18)13-5-6-15-16(9-13)25-11-24-15/h5-6,9-10,12H,7-8,11H2,1-4H3
UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.38E+3n/an/an/an/an/an/a



City University of New York Hunter College



Assay Description
IC50 values for compounds 8, 15a, 15b, 16 and 17 determined with a microplate assay [Rhee et al., J. Chromatogr., 915:217-223] using lyophilised Elec...


J Enzyme Inhib Med Chem 26: 46-55 (2011)


Article DOI: 10.3109/14756361003671078
BindingDB Entry DOI: 10.7270/Q2T43RZ7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM234330
PNG
(8-(benzo[d][1,3]dioxol-5-yl)-6,7-dimethoxy-2-methy...)
Show SMILES COc1cc2CCN(C)Cc2c(-c2ccc3OCOc3c2)c1OC
Show InChI InChI=1S/C19H21NO4/c1-20-7-6-12-8-17(21-2)19(22-3)18(14(12)10-20)13-4-5-15-16(9-13)24-11-23-15/h4-5,8-9H,6-7,10-11H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.63E+3n/an/an/an/an/an/a



City University of New York Hunter College



Assay Description
IC50 values for compounds 8, 15a, 15b, 16 and 17 determined with a microplate assay [Rhee et al., J. Chromatogr., 915:217-223] using lyophilised Elec...


J Enzyme Inhib Med Chem 26: 46-55 (2011)


Article DOI: 10.3109/14756361003671078
BindingDB Entry DOI: 10.7270/Q2T43RZ7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM234332
PNG
(Nantenine analog, 16)
Show SMILES COc1cc2CCN(C)C(Cc3ccc4OCOc4c3)c2cc1OC
Show InChI InChI=1S/C20H23NO4/c1-21-7-6-14-10-18(22-2)19(23-3)11-15(14)16(21)8-13-4-5-17-20(9-13)25-12-24-17/h4-5,9-11,16H,6-8,12H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.81E+4n/an/an/an/an/an/a



City University of New York Hunter College



Assay Description
IC50 values for compounds 8, 15a, 15b, 16 and 17 determined with a microplate assay [Rhee et al., J. Chromatogr., 915:217-223] using lyophilised Elec...


J Enzyme Inhib Med Chem 26: 46-55 (2011)


Article DOI: 10.3109/14756361003671078
BindingDB Entry DOI: 10.7270/Q2T43RZ7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM234333
PNG
(Nantenine analog, 17)
Show SMILES COc1ccc(CCN(C)CCc2ccc3OCOc3c2)cc1OC
Show InChI InChI=1S/C20H25NO4/c1-21(10-8-15-4-6-17(22-2)19(12-15)23-3)11-9-16-5-7-18-20(13-16)25-14-24-18/h4-7,12-13H,8-11,14H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



City University of New York Hunter College



Assay Description
IC50 values for compounds 8, 15a, 15b, 16 and 17 determined with a microplate assay [Rhee et al., J. Chromatogr., 915:217-223] using lyophilised Elec...


J Enzyme Inhib Med Chem 26: 46-55 (2011)


Article DOI: 10.3109/14756361003671078
BindingDB Entry DOI: 10.7270/Q2T43RZ7
More data for this
Ligand-Target Pair