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Compile Data Set for Download or QSAR

Found 56 hits from Abo Akademi University   
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


(Homo sapiens (human))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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320n/an/an/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Competitive inhibition of human AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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480n/an/an/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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920n/an/an/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of electric eel AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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1.12E+3n/an/an/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of TNKS2


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of TNKS1


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50294835
PNG
(4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+
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n/an/a 56n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of TNKS2


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 114n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of PARP2


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50294835
PNG
(4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+
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n/an/a 131n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of TNKS1


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396008
PNG
(CHEMBL1512936)
Show SMILES C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5CC(=O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1
Show InChI InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 610n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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n/an/a 1.54E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50292332
PNG
(2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...)
Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC
Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
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n/an/a 1.69E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396005
PNG
(CHEMBL2163794)
Show SMILES COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(OO)c(Oc1cc23)c67)cc5)c4
Show InChI InChI=1S/C36H38N2O7/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(45-40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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n/an/a 1.89E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396011
PNG
(CHEMBL327134)
Show SMILES CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1\C(=C/OC)C(=O)OC
Show InChI InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
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n/an/a 1.97E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396006
PNG
(CHEMBL405686)
Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5OC(=O)c1ccc(cc1)[N+]([O-])=O)cc4
Show InChI InChI=1S/C44H43N3O9/c1-45-18-16-29-23-37(51-3)39-25-33(29)34(45)20-26-6-13-32(14-7-26)54-38-22-27(8-15-36(38)56-44(48)28-9-11-31(12-10-28)47(49)50)21-35-41-30(17-19-46(35)2)24-40(52-4)42(53-5)43(41)55-39/h6-15,22-25,34-35H,16-21H2,1-5H3/t34-,35+/m0/s1
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n/an/a 2.14E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of PARP1


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396012
PNG
(CHEMBL2163791)
Show SMILES O[C@H]1CCN2Cc3ccccc3N=C12
Show InChI InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
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n/an/a 2.53E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 2.74E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396012
PNG
(CHEMBL2163791)
Show SMILES O[C@H]1CCN2Cc3ccccc3N=C12
Show InChI InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
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n/an/a 3.13E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396009
PNG
(CHEMBL2163793)
Show SMILES CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC
Show InChI InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
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n/an/a 3.17E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396008
PNG
(CHEMBL1512936)
Show SMILES C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5CC(=O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1
Show InChI InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1
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n/an/a 3.68E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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n/an/a 3.78E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50292332
PNG
(2,3,9,10-Tetramethoxy-5,6-dihydro-isoquino[3,2-a]i...)
Show SMILES COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC
Show InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
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n/an/a 4.07E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396005
PNG
(CHEMBL2163794)
Show SMILES COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(OO)c(Oc1cc23)c67)cc5)c4
Show InChI InChI=1S/C36H38N2O7/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(45-40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396006
PNG
(CHEMBL405686)
Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5OC(=O)c1ccc(cc1)[N+]([O-])=O)cc4
Show InChI InChI=1S/C44H43N3O9/c1-45-18-16-29-23-37(51-3)39-25-33(29)34(45)20-26-6-13-32(14-7-26)54-38-22-27(8-15-36(38)56-44(48)28-9-11-31(12-10-28)47(49)50)21-35-41-30(17-19-46(35)2)24-40(52-4)42(53-5)43(41)55-39/h6-15,22-25,34-35H,16-21H2,1-5H3/t34-,35+/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396011
PNG
(CHEMBL327134)
Show SMILES CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1\C(=C/OC)C(=O)OC
Show InChI InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
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n/an/a 4.97E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396009
PNG
(CHEMBL2163793)
Show SMILES CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC
Show InChI InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
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n/an/a 5.17E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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n/an/a 6.33E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 7.37E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50026636
PNG
(17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic...)
Show SMILES COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
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n/an/a 8.38E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396002
PNG
(CHEMBL2165597)
Show SMILES C1CN[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2[C@H]2N1CCc1c2[nH]c2ccccc12
Show InChI InChI=1S/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15-,17+,18-,20+/m0/s1
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n/an/a 9.01E+3n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM25524
PNG
(17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyc...)
Show SMILES COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Show InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
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n/an/a 1.03E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396002
PNG
(CHEMBL2165597)
Show SMILES C1CN[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2[C@H]2N1CCc1c2[nH]c2ccccc12
Show InChI InChI=1S/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15-,17+,18-,20+/m0/s1
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n/an/a 1.06E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396007
PNG
(VERATRAMINE)
Show SMILES C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c1ccc2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3Cc2c1C
Show InChI InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
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n/an/a 1.08E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50396003
PNG
(CHEMBL2165578)
Show SMILES OC1N2CCCC2=Nc2ccccc12
Show InChI InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2
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n/an/a 1.14E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50289102
PNG
(1,2,3,9-Tetrahydro-pyrrolo[2,1-b]quinazoline | CHE...)
Show SMILES C1CN2Cc3ccccc3N=C2C1
Show InChI InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
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n/an/a 1.18E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50289102
PNG
(1,2,3,9-Tetrahydro-pyrrolo[2,1-b]quinazoline | CHE...)
Show SMILES C1CN2Cc3ccccc3N=C2C1
Show InChI InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
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n/an/a 1.19E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of horse BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50026636
PNG
(17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic...)
Show SMILES COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
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n/an/a 1.37E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50294835
PNG
(4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+
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n/an/a>1.87E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of PARP1


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50294835
PNG
(4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+
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n/an/a>1.87E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of PARP2


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396007
PNG
(VERATRAMINE)
Show SMILES C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c1ccc2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3Cc2c1C
Show InChI InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
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n/an/a 1.95E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50396003
PNG
(CHEMBL2165578)
Show SMILES OC1N2CCCC2=Nc2ccccc12
Show InChI InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50076089
PNG
((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[2-((R)-1-methy...)
Show SMILES C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
Show InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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n/an/a 2.27E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
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n/an/a 3.22E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 20: 6669-79 (2012)


Article DOI: 10.1016/j.bmc.2012.09.040
BindingDB Entry DOI: 10.7270/Q2ZG6TBT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50294835
PNG
(4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+
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n/an/a 3.50E+4n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human PARP2 using NAD+ as substrate after 90 mins by fluorescence analysis


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50294835
PNG
(4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+
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n/an/a 1.00E+5n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 using NAD+ as substrate after 90 mins by fluorescence analysis


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50294836
PNG
(4-((1R,2S,6R,7S)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...)
Show SMILES Oc1c2[C@H]3CC[C@H](C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,30-31H,6-7,13H2,(H,27,29)/t16-,17+
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n/an/an/an/a 200n/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins b...


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50294835
PNG
(4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+
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n/an/an/an/a 5.00E+3n/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins b...


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50382969
PNG
(CHEMBL2030485)
Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H18N2O3/c25-20(23-16-4-2-1-3-5-16)13-8-10-17(11-9-13)24-21(26)18-14-6-7-15(12-14)19(18)22(24)27/h1-11,14-15,26-27H,12H2,(H,23,25)/t14-,15+
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n/an/an/an/a>2.50E+4n/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins b...


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
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