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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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/
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Ki
IC50
Kd
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Compile Data Set for Download or QSAR
Found
9
hits Enz. Inhib. hit(s) with all data for entry = 50016827
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Cholinesterase
(Homo sapiens (Human))
BDBM50597595
(CHEMBL5190179)
Show SMILES
OCCCCCCCCc1ccc(CN2CCCCCC2)c(O)c1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.62E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50139053
(CHEMBL3752227)
Show SMILES
CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1OC
Show InChI
InChI=1S/C25H37NO2/c1-4-26(21-23-16-10-11-18-25(23)28-3)19-12-8-6-5-7-9-14-22-15-13-17-24(20-22)27-2/h10-11,13,15-18,20H,4-9,12,14,19,21H2,1-3H3
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
5.65E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Cholinesterase
(Homo sapiens (Human))
BDBM50597594
(CHEMBL5183866)
Show SMILES
OCCCCCCCCc1ccc(CN2CCCCC2)c(O)c1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
6.12E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Cholinesterase
(Homo sapiens (Human))
BDBM50597596
(CHEMBL5195029)
Show SMILES
CN(Cc1ccccc1)Cc1ccc(CCCCCCCCO)cc1O
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
6.74E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Cholinesterase
(Homo sapiens (Human))
BDBM50597593
(CHEMBL5192958)
Show SMILES
OCCCCCCCCc1ccc(CN2CCCC2)c(O)c1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.33E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Cholinesterase
(Homo sapiens (Human))
BDBM50597597
(CHEMBL5176423)
Show SMILES
CCN(CC)Cc1ccc(CCCCCCCCO)cc1O
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.75E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50597594
(CHEMBL5183866)
Show SMILES
OCCCCCCCCc1ccc(CN2CCCCC2)c(O)c1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
3.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50597593
(CHEMBL5192958)
Show SMILES
OCCCCCCCCc1ccc(CN2CCCC2)c(O)c1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.76E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50597595
(CHEMBL5190179)
Show SMILES
OCCCCCCCCc1ccc(CN2CCCCCC2)c(O)c1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
7.85E+5
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1039/d1md00046b
BindingDB Entry DOI:
10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
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