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Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for entry = 50016937   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 45n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598464
PNG
(CHEMBL5194387)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OCC1CC1
UniProtKB/SwissProt

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n/an/a 45n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598466
PNG
(CHEMBL5189296)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC1CCCC1
UniProtKB/SwissProt

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Article
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n/an/a 58n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598480
PNG
(CHEMBL5191933)
Show SMILES COc1cc2CC(Cc3ccncc3)C(=O)c2cc1OCCN1CCCCC1
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n/an/a 70n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 130n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598469
PNG
(CHEMBL5206052)
Show SMILES COc1cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2cc1OCC(C)C
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n/an/a 210n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598467
PNG
(CHEMBL5198526)
Show SMILES COc1cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2cc1OC1CCCC1
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n/an/a 210n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598465
PNG
(CHEMBL5204142)
Show SMILES COc1cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2cc1OCC1CC1
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n/an/a 210n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
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n/an/a 280n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598468
PNG
(CHEMBL5172408)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OCC(C)C
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n/an/a 500n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598479
PNG
(CHEMBL5191606)
Show SMILES COc1ccc(CC2Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
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n/an/a 810n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598478
PNG
(CHEMBL5178483)
Show SMILES COc1cc2CC(Cc3ccncc3)C(=O)c2cc1OCCN1CCCC1
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n/an/a 1.08E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
PDB

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n/an/a 1.88E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598472
PNG
(CHEMBL5191106)
Show SMILES COc1cc2C\C(=C/c3ccncc3)C(=O)c2cc1OC1CCCC1
PDB

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n/an/a 3.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598474
PNG
(CHEMBL5206189)
Show SMILES COc1cc2CC(Cc3ccncc3)C(=O)c2cc1OC1CCCC1
PDB

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n/an/a 3.40E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598470
PNG
(CHEMBL5189422)
Show SMILES COc1cc2C\C(=C/c3cccnc3)C(=O)c2cc1OC1CCCC1
PDB

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n/an/a 4.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598476
PNG
(CHEMBL5188404)
Show SMILES COc1cc2C(=O)C(Cc3ccncc3)Cc2cc1OCC(C)C
PDB

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n/an/a 4.20E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598475
PNG
(CHEMBL5174383)
Show SMILES COc1cc2C(=O)C(Cc3ccncc3)Cc2cc1OC1CCCC1
PDB

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n/an/a 5.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598473
PNG
(CHEMBL5174492)
Show SMILES COc1cc2CC(Cc3ccncc3)C(=O)c2cc1OCC1CC1
PDB

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n/an/a 6.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598470
PNG
(CHEMBL5189422)
Show SMILES COc1cc2C\C(=C/c3cccnc3)C(=O)c2cc1OC1CCCC1
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n/an/a 8.40E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598477
PNG
(CHEMBL5194594)
Show SMILES COc1cc2CC(Cc3ccccn3)C(=O)c2cc1OC1CCCC1
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n/an/a 8.70E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598472
PNG
(CHEMBL5191106)
Show SMILES COc1cc2C\C(=C/c3ccncc3)C(=O)c2cc1OC1CCCC1
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n/an/a 1.14E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598471
PNG
(CHEMBL5197519)
Show SMILES COc1cc2C(=O)\C(Cc2cc1OC1CCCC1)=C\c1cccnc1
UniProtKB/SwissProt

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n/an/a 1.17E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598480
PNG
(CHEMBL5191933)
Show SMILES COc1cc2CC(Cc3ccncc3)C(=O)c2cc1OCCN1CCCCC1
PDB

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n/an/a 1.64E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50598482
PNG
(CHEMBL5202380)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OC1CCCC1
PDB

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n/an/a 2.30E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598475
PNG
(CHEMBL5174383)
Show SMILES COc1cc2C(=O)C(Cc3ccncc3)Cc2cc1OC1CCCC1
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n/an/a 3.05E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 3.54E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598473
PNG
(CHEMBL5174492)
Show SMILES COc1cc2CC(Cc3ccncc3)C(=O)c2cc1OCC1CC1
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n/an/a 3.59E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 3.60E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
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n/an/a 3.69E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598477
PNG
(CHEMBL5194594)
Show SMILES COc1cc2CC(Cc3ccccn3)C(=O)c2cc1OC1CCCC1
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n/an/a 3.83E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
PDB
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B


(Homo sapiens (Human))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
PDB
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
PDB

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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A


(Homo sapiens (Human))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
PDB
MMDB

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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A


(Homo sapiens (Human))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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MCE
PC cid
PC sid
UniChem
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A


(Homo sapiens (Human))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A


(Homo sapiens (Human))
BDBM50598481
PNG
(CHEMBL5193506)
Show SMILES COc1cc2CC(Cc3cccnc3)C(=O)c2cc1OCCN1CCCCC1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598474
PNG
(CHEMBL5206189)
Show SMILES COc1cc2CC(Cc3ccncc3)C(=O)c2cc1OC1CCCC1
UniProtKB/SwissProt

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UniChem
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n/an/a 5.59E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50598476
PNG
(CHEMBL5188404)
Show SMILES COc1cc2C(=O)C(Cc3ccncc3)Cc2cc1OCC(C)C
UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.43E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114503
BindingDB Entry DOI: 10.7270/Q2K0789W
More data for this
Ligand-Target Pair