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Compile Data Set for Download or QSAR

Found 692 hits with Last Name = 'achab' and Initial = 'a'   
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


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 0.0245n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 0.0674n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50094626
PNG
((+)-15-ethyl-7-fluoro-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(F)ccc2c1N |t:2,TLB:19:8:2.3.7:5|
Show InChI InChI=1S/C18H19FN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM333988
PNG
((S)-1-(3-((9-ethyl-8-(6-methoxy- 5-methylpyridin-3...)
Show SMILES CCC(=O)N1CCC(C1)Oc1ncnc2n(CC)c(nc12)-c1cnc(OC)c(C)c1
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM333882
PNG
(US9730940, Compound 1-35 | tert-butyl (3S)-3-{[8-(...)
Show SMILES CCn1c(nc2c(OC3CCN(C3)C(=O)OC(C)(C)C)ncnc12)-c1cnc(s1)C(C)(C)C
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM333992
PNG
((S)-1-(3-((9-ethyl-8-(1-ethyl-5- methyl-1H-pyrazol...)
Show SMILES CCC(=O)N1CCC(C1)Oc1ncnc2n(CC)c(nc12)-c1cnn(CC)c1C
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 0.640n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM333881
PNG
(US9730940, Compound 1-34 | tert-butyl (3S)-3-{[9-e...)
Show SMILES CCn1c(nc2c(OC3CCN(C3)C(=O)OC(C)(C)C)ncnc12)-c1cnc(OC)c(C)c1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334085
PNG
(8-(5-chloro-6-methoxypyridin- 3-yl)-6-{[(3S)-1- (c...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnc(OC)c(Cl)c1 |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334016
PNG
(9-ethyl-6-({(3S)-1-[([(1R,2S) or (1R,2R) or (1S,2R...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CCC3C)ncnc12)-c1cnc(C)nc1 |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334083
PNG
(5-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin- 3-yl]...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnc(OC)c(c1)C(F)(F)F |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334099
PNG
(N-[5-(6-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin-...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnc(OC)c(NS(C)(=O)=O)c1 |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334177
PNG
((S)-(3-((9-ethyl-8-(6- (trifluoromethyl)pyridin-3-...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)N3CC(C3)OC)ncnc12)-c1ccc(nc1)C(F)(F)F |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334108
PNG
(6-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin- 3-yl]...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnc(OC)c(C)c1 |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334110
PNG
(6-({(3S)-1-[(3,3- difluorocyclobutyl)carbonyl]pyr-...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC(F)(F)C3)ncnc12)-c1ccc(OC)nc1 |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334081
PNG
(6-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin- 3-yl]...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnc2[nH]ccc2c1 |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334112
PNG
(6-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin- 3-yl]...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnc(OC)c(F)c1 |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334113
PNG
(9-ethyl-8-(5-fluoro-6- methoxypyridin-3-yl)-6-{[(3...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C(C)C)ncnc12)-c1cnc(OC)c(F)c1 |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334114
PNG
(6-({(3S)-1-[(3,3- difluorocyclobutyl)carbonyl]pyr-...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC(F)(F)C3)ncnc12)-c1cnc(OC)c(F)c1 |r|
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Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334115
PNG
(9-ethyl-8-(5-fluoro-6- methoxypyridin-3-yl)-6-{[(3...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CCOCC3)ncnc12)-c1cnc(OC)c(F)c1 |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334116
PNG
(9-ethyl-8-(5-fluoro-6- methoxypyridin-3-yl)-6-({(3...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)c3ccn(C)n3)ncnc12)-c1cnc(OC)c(F)c1 |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334079
PNG
(6-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin- 3-yl]...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnn(c1C)-c1ccccc1 |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334119
PNG
(6-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin- 3-yl]...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnn2CCCCc12 |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334122
PNG
(9-ethyl-6-{[(3S)-1-(2- methylpropanoyl)pyrrolidin-...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C(C)C)ncnc12)-c1cnn2CCCCc12 |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334126
PNG
((S)-(3-((9-ethyl-8-(1-ethyl-5- methyl-1H-pyrazol-4...)
Show SMILES CCn1ncc(c1C)-c1nc2c(O[C@H]3CCN(C3)C(=O)C3CCOCC3)ncnc2n1CC |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334043
PNG
(6-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin- 3-yl]...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1ccc(OC)nc1 |r|
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334032
PNG
(9-ethyl-6-{[(3S)-1-{[(1S,2S)- or (1R,2R)-2- (fluor...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3CF)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334026
PNG
(6-({(3S)-1-[S- or R-(2,2- dimethylcyclopropyl)carb...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3(C)C)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334021
PNG
(9-ethyl-8-(2-methylpyrimidin-5- yl)-6-{[(3S)-1-((R...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC33CCCC3)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a<1n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334102
PNG
(5-(6-{[(3S)-1- (cyclopropylcarbonyl)pyrrolidin- 3-...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3)ncnc12)-c1cnc(N)c(c1)C(F)(F)F |r|
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n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 1.15n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM333923
PNG
(6-({(3S)-1-[(2,2- dimethyltetrahydro-2H-pyran-4- y...)
Show SMILES CCn1ncc(c1C)-c1nc2c(O[C@H]3CCN(C3)C(=O)C3CCOC(C)(C)C3)ncnc2n1C |r|
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334016
PNG
(9-ethyl-6-({(3S)-1-[([(1R,2S) or (1R,2R) or (1S,2R...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CCC3C)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334009
PNG
(6-({(3S)-1-[(1R,2S,4S)- bicyclo[2.2.1]hept-2- ylca...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)[C@H]3C[C@H]4CC[C@@H]3C4)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334029
PNG
(9-ethyl-6-({(3S)-1-[(3- methylcyclobutyl)carbonyl]...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC(C)C3)ncnc12)-c1cnc(C)nc1 |r,wD:8.7,(-1.31,-6.45,;-2.4,-5.36,;-2,-3.88,;-2.91,-2.63,;-2,-1.39,;-.54,-1.86,;.79,-1.09,;.79,.45,;2.13,1.22,;3.59,.74,;4.5,1.99,;3.59,3.23,;2.13,2.76,;3.99,4.72,;2.9,5.81,;5.48,5.12,;6.81,4.35,;7.58,5.68,;9.07,6.08,;6.25,6.45,;2.13,-1.86,;2.13,-3.4,;.79,-4.17,;-.54,-3.4,;-4.45,-2.63,;-5.22,-1.3,;-6.76,-1.3,;-7.53,-2.63,;-9.07,-2.63,;-6.76,-3.97,;-5.22,-3.97,)|
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n/an/a 1.30n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7|
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334158
PNG
(6-{[(3S)-1-(azetidin-1- ylcarbonyl)pyrrolidin-3-yl...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)N3CCC3)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a 1.30n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334128
PNG
((R or S )-6-{[5- (cyclopropylcarbonyl)-5- azaspir...)
Show SMILES CCn1c(nc2c(OC3CN(CC33CC3)C(=O)C3CC3)ncnc12)-c1cnc(C)nc1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50094630
PNG
(5,7-dichloro-15-ethyl-10-azatetracyclo[11.3.1.02,1...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)cc(Cl)c2c1N |t:2,TLB:20:8:2.3.7:5|
Show InChI InChI=1S/C18H18Cl2N2/c1-2-9-3-10-5-11(4-9)16-14(6-10)22-15-8-12(19)7-13(20)17(15)18(16)21/h3,7-8,10-11H,2,4-6H2,1H3,(H2,21,22)
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n/an/a 1.39n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334030
PNG
((1S,2S)- or (1R,2R)-{[(3S)-3- {[9-ethyl-8-(2-methy...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3CO)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a 1.40n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334117
PNG
(9-ethyl-8-(5-fluoro-6- methoxypyridin-3-yl)-6-({(3...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)c3cncn3C)ncnc12)-c1cnc(OC)c(F)c1 |r|
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n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334007
PNG
(9-ethyl-6-({(3S)-1-[(2- methylcyclopropyl)carbonyl...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CC3C)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334111
PNG
(9-ethyl-8-(6-methoxypyridin-3- yl)-6-{[(3S)-1-(tet...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)C(=O)C3CCOCC3)ncnc12)-c1ccc(OC)nc1 |r|
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n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM333995
PNG
((S)-1-(3-((8-(2-(tert- butyl)thiazol-5-yl)-9-methy...)
Show SMILES CCC(=O)N1CCC(C1)Oc1ncnc2n(C)c(nc12)-c1cnc(s1)C(C)(C)C
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n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM334209
PNG
(9-ethyl-8-(2-methylpyrimidin-5- yl)-6-{[(3S)-1-pyr...)
Show SMILES CCn1c(nc2c(O[C@H]3CCN(C3)c3ccccn3)ncnc12)-c1cnc(C)nc1 |r|
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n/an/a 1.70n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent




US Patent US9730940 (2017)

More data for this
Ligand-Target Pair
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