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Compile Data Set for Download or QSAR

Found 40657 hits with Last Name = 'du' and Initial = 's'   
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
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234817
PNG
(US9353104, 121)
Show SMILES Cc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4CCCc4n3)nn(C)c2=O)n(C)n1 |r|
Show InChI InChI=1S/C23H28N6O2/c1-14-9-17(28(2)26-14)12-24-21-11-22(27-29(3)23(21)30)31-13-16-10-18(16)20-8-7-15-5-4-6-19(15)25-20/h7-9,11,16,18,24H,4-6,10,12-13H2,1-3H3/t16-,18+/m1/s1
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 0.00100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234715
PNG
(US9353104, 3)
Show SMILES Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4ccccc4n3)nn(C)c2=O)s1 |r|
Show InChI InChI=1S/C22H22N6O2S/c1-13-25-26-21(31-13)11-23-19-10-20(27-28(2)22(19)29)30-12-15-9-16(15)18-8-7-14-5-3-4-6-17(14)24-18/h3-8,10,15-16,23H,9,11-12H2,1-2H3/t15-,16+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234818
PNG
(US9353104, 123)
Show SMILES Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4CCCc4n3)nn(C)c2=O)s1 |r|
Show InChI InChI=1S/C21H24N6O2S/c1-12-24-25-20(30-12)10-22-18-9-19(26-27(2)21(18)28)29-11-14-8-15(14)17-7-6-13-4-3-5-16(13)23-17/h6-7,9,14-15,22H,3-5,8,10-11H2,1-2H3/t14-,15+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234819
PNG
(US9353104, 124)
Show SMILES Cc1cnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4CCCc4n3)nn(C)c2=O)s1 |r|
Show InChI InChI=1S/C22H25N5O2S/c1-13-10-24-21(30-13)11-23-19-9-20(26-27(2)22(19)28)29-12-15-8-16(15)18-7-6-14-4-3-5-17(14)25-18/h6-7,9-10,15-16,23H,3-5,8,11-12H2,1-2H3/t15-,16+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234827
PNG
(US9353104, 132)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2cc(C)nn2C)c(=O)n(C)n1 |r|
Show InChI InChI=1S/C21H26N6O3/c1-13-7-15(26(2)24-13)10-22-19-9-20(25-27(3)21(19)28)30-12-14-8-17(14)18-6-5-16(29-4)11-23-18/h5-7,9,11,14,17,22H,8,10,12H2,1-4H3/t14-,17+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM194104
PNG
(US9200001, 18)
Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(\C=C\c3ccc4ccccc4n3)nc(C)n2)cc1OC
Show InChI InChI=1S/C28H26N6O2/c1-18-29-23(13-12-22-11-10-21-7-5-6-8-24(21)32-22)17-28(30-18)34-27(31-19(2)33-34)16-20-9-14-25(35-3)26(15-20)36-4/h5-15,17H,16H2,1-4H3/b13-12+
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...

US Patent US9200001 (2015)


BindingDB Entry DOI: 10.7270/Q2BP01M3
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM194105
PNG
(US9200001, 19)
Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(\C=C\c3ccccn3)nc(C)n2)cc1OC
Show InChI InChI=1S/C24H24N6O2/c1-16-26-20(10-9-19-7-5-6-12-25-19)15-24(27-16)30-23(28-17(2)29-30)14-18-8-11-21(31-3)22(13-18)32-4/h5-13,15H,14H2,1-4H3/b10-9+
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...

US Patent US9200001 (2015)


BindingDB Entry DOI: 10.7270/Q2BP01M3
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234762
PNG
(US9353104, 56)
Show SMILES Cc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4CCCc4n3)nn(C)c2=O)c(C)n1 |r|
Show InChI InChI=1S/C25H29N5O2/c1-15-7-8-18(16(2)27-15)13-26-23-12-24(29-30(3)25(23)31)32-14-19-11-20(19)22-10-9-17-5-4-6-21(17)28-22/h7-10,12,19-20,26H,4-6,11,13-14H2,1-3H3/t19-,20+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM194113
PNG
(US9200001, 28)
Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)C2CC2c2nc3ccccc3n2C)cc1OC
Show InChI InChI=1S/C28H29N7O2/c1-16-29-22(19-14-20(19)28-32-21-8-6-7-9-23(21)34(28)3)15-27(30-16)35-26(31-17(2)33-35)13-18-10-11-24(36-4)25(12-18)37-5/h6-12,15,19-20H,13-14H2,1-5H3
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 0.00300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...

US Patent US9200001 (2015)


BindingDB Entry DOI: 10.7270/Q2BP01M3
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234726
PNG
(US9353104, 14)
Show SMILES Cc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(C)cn3)nn(C)c2=O)n(C)n1 |r|
Show InChI InChI=1S/C21H26N6O2/c1-13-5-6-18(22-10-13)17-8-15(17)12-29-20-9-19(21(28)27(4)25-20)23-11-16-7-14(2)24-26(16)3/h5-7,9-10,15,17,23H,8,11-12H2,1-4H3/t15-,17+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234756
PNG
(US9353104, 50)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2ccc(C)nc2C)c(=O)n(C)n1 |r|
Show InChI InChI=1S/C23H27N5O3/c1-14-5-6-16(15(2)26-14)11-24-21-10-22(27-28(3)23(21)29)31-13-17-9-19(17)20-8-7-18(30-4)12-25-20/h5-8,10,12,17,19,24H,9,11,13H2,1-4H3/t17-,19+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234825
PNG
(US9353104, 130)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2ncc(C)s2)c(=O)n(C)n1 |r|
Show InChI InChI=1S/C20H23N5O3S/c1-12-8-23-19(29-12)10-22-17-7-18(24-25(2)20(17)26)28-11-13-6-15(13)16-5-4-14(27-3)9-21-16/h4-5,7-9,13,15,22H,6,10-11H2,1-3H3/t13-,15+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234763
PNG
(US9353104, 57)
Show SMILES Cc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4ccccc4n3)nn(C)c2=O)c(C)n1 |r|
Show InChI InChI=1S/C26H27N5O2/c1-16-8-9-19(17(2)28-16)14-27-24-13-25(30-31(3)26(24)32)33-15-20-12-21(20)23-11-10-18-6-4-5-7-22(18)29-23/h4-11,13,20-21,27H,12,14-15H2,1-3H3/t20-,21+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM209756
PNG
(US9273033, 56)
Show SMILES COc1cc(cn(C)c1=O)-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C25H24N4O3/c1-15-26-12-20(17-11-23(31-3)25(30)29(2)13-17)24(27-15)32-14-18-10-19(18)22-9-8-16-6-4-5-7-21(16)28-22/h4-9,11-13,18-19H,10,14H2,1-3H3/t18-,19+/m1/s1
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 0.00400 -65.1n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP FP kit supplied by Molecular Devices, Sunnyv...

US Patent US9273033 (2016)


BindingDB Entry DOI: 10.7270/Q26Q1W2R
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234835
PNG
(US9353104, 140)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nn(C)c(=O)c(NCc2nnc(C)s2)c1Br |r|
Show InChI InChI=1S/C19H21BrN6O3S/c1-10-23-24-15(30-10)8-22-17-16(20)18(25-26(2)19(17)27)29-9-11-6-13(11)14-5-4-12(28-3)7-21-14/h4-5,7,11,13,22H,6,8-9H2,1-3H3/t11-,13+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234836
PNG
(US9353104, 141)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1nn(C)c(=O)c(NCc2nnc(C)s2)c1Cl |r|
Show InChI InChI=1S/C19H21ClN6O3S/c1-10-23-24-15(30-10)8-22-17-16(20)18(25-26(2)19(17)27)29-9-11-6-13(11)14-5-4-12(28-3)7-21-14/h4-5,7,11,13,22H,6,8-9H2,1-3H3/t11-,13+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM194090
PNG
(US9200001, 3)
Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)cc1OC
Show InChI InChI=1S/C28H28N6O2/c1-18-29-23(13-12-22-11-10-21-7-5-6-8-24(21)32-22)17-28(30-18)34-27(31-19(2)33-34)16-20-9-14-25(35-3)26(15-20)36-4/h5-11,14-15,17H,12-13,16H2,1-4H3
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 0.00400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...

US Patent US9200001 (2015)


BindingDB Entry DOI: 10.7270/Q2BP01M3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50093587
PNG
(CHEMBL3585777)
Show SMILES COc1ccc(cc1OC)C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O6S/c1-13(15-9-10-16(24-2)17(11-15)25-3)19-27(22,23)20-18(21)26-12-14-7-5-4-6-8-14/h4-11,13,19H,12H2,1-3H3,(H,20,21)
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 0.00500n/an/an/an/an/an/an/an/a



AgriIbrahim£e£en University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis

Bioorg Med Chem 23: 3592-602 (2015)


Article DOI: 10.1016/j.bmc.2015.04.019
BindingDB Entry DOI: 10.7270/Q2J104XP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50093588
PNG
(CHEMBL3585776)
Show SMILES COc1ccc(cc1)C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H20N2O5S/c1-13(15-8-10-16(23-2)11-9-15)18-25(21,22)19-17(20)24-12-14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3,(H,19,20)
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 0.00500n/an/an/an/an/an/an/an/a



AgriIbrahim£e£en University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis

Bioorg Med Chem 23: 3592-602 (2015)


Article DOI: 10.1016/j.bmc.2015.04.019
BindingDB Entry DOI: 10.7270/Q2J104XP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50093582
PNG
(CHEMBL3585782)
Show SMILES COc1ccc(cc1OC)C(C)NS(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S/c1-7(12-17(11,13)14)8-4-5-9(15-2)10(6-8)16-3/h4-7,12H,1-3H3,(H2,11,13,14)
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 0.00500n/an/an/an/an/an/an/an/a



AgriIbrahim£e£en University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis

Bioorg Med Chem 23: 3592-602 (2015)


Article DOI: 10.1016/j.bmc.2015.04.019
BindingDB Entry DOI: 10.7270/Q2J104XP
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234820
PNG
(US9353104, 125)
Show SMILES Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4CCCc4n3)nn(C)c2=O)cn1 |r|
Show InChI InChI=1S/C22H26N6O2/c1-27-12-14(11-24-27)10-23-20-9-21(26-28(2)22(20)29)30-13-16-8-17(16)19-7-6-15-4-3-5-18(15)25-19/h6-7,9,11-12,16-17,23H,3-5,8,10,13H2,1-2H3/t16-,17+/m1/s1
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 0.00500n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234812
PNG
(US9353104, 116)
Show SMILES Cc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3cccc(C)n3)nn(C)c2=O)n(C)n1 |r|
Show InChI InChI=1S/C21H26N6O2/c1-13-6-5-7-18(23-13)17-9-15(17)12-29-20-10-19(21(28)27(4)25-20)22-11-16-8-14(2)24-26(16)3/h5-8,10,15,17,22H,9,11-12H2,1-4H3/t15-,17+/m1/s1
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 0.00500n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM194122
PNG
(US9200001, 38)
Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)C2CC2c2nc3ccccc3[nH]2)cc1OC
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 0.00500n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...

US Patent US9200001 (2015)


BindingDB Entry DOI: 10.7270/Q2BP01M3
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM194223
PNG
(US9200001, 26)
Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)[C@@H]2C[C@H]2c2nc3ccccc3[nH]2)cc1OC |r|
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 0.00500n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...

US Patent US9200001 (2015)


BindingDB Entry DOI: 10.7270/Q2BP01M3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50093581
PNG
(CHEMBL3585783)
Show SMILES COc1ccc(OC)c(c1)C(C)NS(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S/c1-7(12-17(11,13)14)9-6-8(15-2)4-5-10(9)16-3/h4-7,12H,1-3H3,(H2,11,13,14)
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 0.00600n/an/an/an/an/an/an/an/a



AgriIbrahim£e£en University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method

Bioorg Med Chem 23: 3592-602 (2015)


Article DOI: 10.1016/j.bmc.2015.04.019
BindingDB Entry DOI: 10.7270/Q2J104XP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM209736
PNG
(US9273033, 34)
Show SMILES Cc1ncc(c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1)-c1ccc(=O)n(C)c1C |r|
Show InChI InChI=1S/C25H24N4O2/c1-15-19(9-11-24(30)29(15)3)21-13-26-16(2)27-25(21)31-14-18-12-20(18)23-10-8-17-6-4-5-7-22(17)28-23/h4-11,13,18,20H,12,14H2,1-3H3/t18-,20+/m1/s1
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 0.00600 -64.1n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP FP kit supplied by Molecular Devices, Sunnyv...

US Patent US9273033 (2016)


BindingDB Entry DOI: 10.7270/Q26Q1W2R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50093589
PNG
(CHEMBL3585775)
Show SMILES COc1ccccc1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H20N2O5S/c1-13(15-10-6-7-11-16(15)23-2)18-25(21,22)19-17(20)24-12-14-8-4-3-5-9-14/h3-11,13,18H,12H2,1-2H3,(H,19,20)
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 0.00600n/an/an/an/an/an/an/an/a



AgriIbrahim£e£en University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis

Bioorg Med Chem 23: 3592-602 (2015)


Article DOI: 10.1016/j.bmc.2015.04.019
BindingDB Entry DOI: 10.7270/Q2J104XP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50093583
PNG
(CHEMBL3585781)
Show SMILES COc1ccc(cc1)C(C)NS(N)(=O)=O
Show InChI InChI=1S/C9H14N2O3S/c1-7(11-15(10,12)13)8-3-5-9(14-2)6-4-8/h3-7,11H,1-2H3,(H2,10,12,13)
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 0.00600n/an/an/an/an/an/an/an/a



AgriIbrahim£e£en University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method

Bioorg Med Chem 23: 3592-602 (2015)


Article DOI: 10.1016/j.bmc.2015.04.019
BindingDB Entry DOI: 10.7270/Q2J104XP
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234758
PNG
(US9353104, 52)
Show SMILES Cc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2ccc(C)nc2C)c(=O)n(C)n1 |r|
Show InChI InChI=1S/C23H27N5O2/c1-14-5-8-20(24-11-14)19-9-18(19)13-30-22-10-21(23(29)28(4)27-22)25-12-17-7-6-15(2)26-16(17)3/h5-8,10-11,18-19,25H,9,12-13H2,1-4H3/t18-,19+/m1/s1
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 0.00700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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 0.00700n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234743
PNG
(US9353104, 31)
Show SMILES Cc1cnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(C)cn3)nn(C)c2=O)s1 |r|
Show InChI InChI=1S/C20H23N5O2S/c1-12-4-5-16(21-8-12)15-6-14(15)11-27-18-7-17(20(26)25(3)24-18)22-10-19-23-9-13(2)28-19/h4-5,7-9,14-15,22H,6,10-11H2,1-3H3/t14-,15+/m1/s1
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 0.00700n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50156455
PNG
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12 |r,t:27|
Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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 0.00780n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human BK1 receptor E273 mutant

Bioorg Med Chem Lett 16: 2791-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.112
BindingDB Entry DOI: 10.7270/Q28915GX
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234789
PNG
(US9353104, 89)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2cc(C)no2)c(=O)n(C)n1 |r|
Show InChI InChI=1S/C20H23N5O4/c1-12-6-15(29-24-12)10-22-18-8-19(23-25(2)20(18)26)28-11-13-7-16(13)17-5-4-14(27-3)9-21-17/h4-6,8-9,13,16,22H,7,10-11H2,1-3H3/t13-,16+/m1/s1
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 0.00800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50093597
PNG
(CHEMBL3585784)
Show SMILES COc1cccc(OC)c1C(C)NS(N)(=O)=O
Show InChI InChI=1S/C21H33NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23-24H,5-12H2,1-3H3/b22-13-/t15?,16?,17-,18?,19?,20?,21?/m1/s1
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 0.00800n/an/an/an/an/an/an/an/a



AgriIbrahim£e£en University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method

Bioorg Med Chem 23: 3592-602 (2015)


Article DOI: 10.1016/j.bmc.2015.04.019
BindingDB Entry DOI: 10.7270/Q2J104XP
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234749
PNG
(US9353104, 37)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2cn(C)nc2C)c(=O)n(C)n1 |r|
Show InChI InChI=1S/C21H26N6O3/c1-13-15(11-26(2)24-13)9-22-19-8-20(25-27(3)21(19)28)30-12-14-7-17(14)18-6-5-16(29-4)10-23-18/h5-6,8,10-11,14,17,22H,7,9,12H2,1-4H3/t14-,17+/m1/s1
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 0.00900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM194099
PNG
(US9200001, 13)
Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(\C=C\c3ccc4ncccc4n3)nc(C)n2)cc1OC
Show InChI InChI=1S/C27H25N7O2/c1-17-29-21(9-8-20-10-11-22-23(32-20)6-5-13-28-22)16-27(30-17)34-26(31-18(2)33-34)15-19-7-12-24(35-3)25(14-19)36-4/h5-14,16H,15H2,1-4H3/b9-8+
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 0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...

US Patent US9200001 (2015)


BindingDB Entry DOI: 10.7270/Q2BP01M3
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50114725
PNG
(CHEMBL314512 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(=O)C=C)c2c1)-c1ccccc1
Show InChI InChI=1S/C20H19NO3/c1-3-19(22)21-12-11-16-17-13-15(23-2)9-10-18(17)24-20(16)14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,21,22)
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 0.0100n/an/an/an/an/an/an/an/a



Institut de Chimie Pharmaceutique Albert Lespagnol

Curated by ChEMBL


Assay Description
Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as rad...

J Med Chem 45: 2788-800 (2002)


BindingDB Entry DOI: 10.7270/Q2Q52P0W
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM329579
PNG
(Trans-4-(2-methyl-4- (((1S,2R)-2-(quinolin-2- yl)c...)
Show SMILES Cc1ncc([C@H]2CC[C@H](O)CC2)c(OC[C@H]2C[C@H]2c2ccc3ccccc3n2)n1 |r,wU:15.15,17.19,8.8,wD:5.4,(-4.46,7.75,;-3.13,6.98,;-1.79,7.75,;-.46,6.98,;-.46,5.44,;.87,4.67,;.87,3.13,;2.21,2.36,;3.54,3.13,;4.87,2.36,;3.54,4.67,;2.21,5.44,;-1.79,4.67,;-1.79,3.13,;-2.56,1.79,;-1.79,.46,;-.46,-.31,;-1.79,-1.08,;-2.56,-2.41,;-4.1,-2.41,;-4.87,-3.75,;-4.1,-5.08,;-4.87,-6.41,;-4.1,-7.75,;-2.56,-7.75,;-1.79,-6.41,;-2.56,-5.08,;-1.79,-3.75,;-3.13,5.44,)|
Show InChI InChI=1S/C24H27N3O2/c1-15-25-13-21(16-6-9-19(28)10-7-16)24(26-15)29-14-18-12-20(18)23-11-8-17-4-2-3-5-22(17)27-23/h2-5,8,11,13,16,18-20,28H,6-7,9-10,12,14H2,1H3/t16-,18-,19-,20-/m1/s1
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 0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9663513 (2017)


BindingDB Entry DOI: 10.7270/Q25D8TXC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM329542
PNG
(2-((1S,2S)-2-((2-methyl- 5-(pyridin-3- yl)pyrimidi...)
Show SMILES Cc1ncc(c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1)-c1cccnc1 |r|
Show InChI InChI=1S/C23H20N4O/c1-15-25-13-20(17-6-4-10-24-12-17)23(26-15)28-14-18-11-19(18)22-9-8-16-5-2-3-7-21(16)27-22/h2-10,12-13,18-19H,11,14H2,1H3/t18-,19+/m1/s1
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 0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9663513 (2017)


BindingDB Entry DOI: 10.7270/Q25D8TXC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM329541
PNG
((5-(2-methyl-4-(((1S,2S)- 2-(quinolin-2- yl)cyclop...)
Show SMILES Cc1ncc(-c2ccc(CO)nc2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1 |r|
Show InChI InChI=1S/C24H22N4O2/c1-15-25-12-21(17-6-8-19(13-29)26-11-17)24(27-15)30-14-18-10-20(18)23-9-7-16-4-2-3-5-22(16)28-23/h2-9,11-12,18,20,29H,10,13-14H2,1H3/t18-,20+/m1/s1
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US Patent
 0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9663513 (2017)


BindingDB Entry DOI: 10.7270/Q25D8TXC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM329540
PNG
(2-((1S,2S)-2-((2-methyl- 5-(2-methylpyridin-4- yl)...)
Show SMILES Cc1cc(ccn1)-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C24H22N4O/c1-15-11-18(9-10-25-15)21-13-26-16(2)27-24(21)29-14-19-12-20(19)23-8-7-17-5-3-4-6-22(17)28-23/h3-11,13,19-20H,12,14H2,1-2H3/t19-,20+/m1/s1
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US Patent
 0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9663513 (2017)


BindingDB Entry DOI: 10.7270/Q25D8TXC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM329421
PNG
(1-(4-(2-methyl-4- (((1S,2S)-2-(quinolin-2- yl)cycl...)
Show SMILES CC(O)c1ccc(cc1)-c1cnc(C)nc1OC[C@H]1C[C@@H]1c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C26H25N3O2/c1-16(30)18-7-9-19(10-8-18)23-14-27-17(2)28-26(23)31-15-21-13-22(21)25-12-11-20-5-3-4-6-24(20)29-25/h3-12,14,16,21-22,30H,13,15H2,1-2H3/t16?,21-,22+/m1/s1
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US Patent
 0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9663513 (2017)


BindingDB Entry DOI: 10.7270/Q25D8TXC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM329409
PNG
(4-(2-methyl-4- (((1S,2S)-2-(quinolin-2- yl)cyclopr...)
Show SMILES Cc1ncc(c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H21N3O3/c1-15-26-13-21(16-6-8-18(9-7-16)25(29)30)24(27-15)31-14-19-12-20(19)23-11-10-17-4-2-3-5-22(17)28-23/h2-11,13,19-20H,12,14H2,1H3,(H,29,30)/t19-,20+/m1/s1
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 0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9663513 (2017)


BindingDB Entry DOI: 10.7270/Q25D8TXC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM329513
PNG
(2-(4-methyl-5-(2-methyl-4- (((1S,2S)-2-(quinolin-2...)
Show SMILES Cc1ncc(c(OC[C@H]2CC2c2ccc3ccccc3n2)n1)-c1cnc(cc1C)C(C)(C)O |r|
Show InChI InChI=1S/C27H28N4O2/c1-16-11-25(27(3,4)32)29-13-21(16)22-14-28-17(2)30-26(22)33-15-19-12-20(19)24-10-9-18-7-5-6-8-23(18)31-24/h5-11,13-14,19-20,32H,12,15H2,1-4H3/t19-,20?/m1/s1
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<0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9663513 (2017)


BindingDB Entry DOI: 10.7270/Q25D8TXC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))		BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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 0.0100n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay

Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50114718
PNG
(But-3-enoic acid [2-(5-methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(=O)CC=C)c2c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-3-7-20(23)22-13-12-17-18-14-16(24-2)10-11-19(18)25-21(17)15-8-5-4-6-9-15/h3-6,8-11,14H,1,7,12-13H2,2H3,(H,22,23)
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 0.0100n/an/an/an/an/an/an/an/a



Institut de Chimie Pharmaceutique Albert Lespagnol

Curated by ChEMBL


Assay Description
Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioliga...

J Med Chem 45: 2788-800 (2002)


BindingDB Entry DOI: 10.7270/Q2Q52P0W
More data for this
Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2)


(Homo sapiens (Human))		BDBM234787
PNG
(US9353104, 87)
Show SMILES COc1ccc(nc1)[C@H]1C[C@@H]1COc1cc(NCc2cc(C)on2)c(=O)n(C)n1 |r|
Show InChI InChI=1S/C20H23N5O4/c1-12-6-14(24-29-12)9-21-18-8-19(23-25(2)20(18)26)28-11-13-7-16(13)17-5-4-15(27-3)10-22-17/h4-6,8,10,13,16,21H,7,9,11H2,1-3H3/t13-,16+/m1/s1
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US Patent
 0.0100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunny...

US Patent US9353104 (2016)


BindingDB Entry DOI: 10.7270/Q2ZP4517
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50095105
PNG
(4-{2-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-[1,...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C1(OCCO1)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O8S2/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
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 0.0100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.

Bioorg Med Chem Lett 10: 2727-30 (2000)


BindingDB Entry DOI: 10.7270/Q2V40TGZ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50114703
PNG
(CHEMBL287560 | N-[2-(5-Methoxy-2-phenyl-benzofuran...)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H19NO3/c1-13(21)20-11-10-16-17-12-15(22-2)8-9-18(17)23-19(16)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)
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 0.0100n/an/an/an/an/an/an/an/a



Institut de Chimie Pharmaceutique Albert Lespagnol

Curated by ChEMBL


Assay Description
Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioliga...

J Med Chem 45: 2788-800 (2002)


BindingDB Entry DOI: 10.7270/Q2Q52P0W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50093585
PNG
(CHEMBL3585779)
Show SMILES COc1cccc(OC)c1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C18H22N2O6S/c1-13(17-15(24-2)10-7-11-16(17)25-3)19-27(22,23)20-18(21)26-12-14-8-5-4-6-9-14/h4-11,13,19H,12H2,1-3H3,(H,20,21)
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 0.0110n/an/an/an/an/an/an/an/a



AgriIbrahim£e£en University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis

Bioorg Med Chem 23: 3592-602 (2015)


Article DOI: 10.1016/j.bmc.2015.04.019
BindingDB Entry DOI: 10.7270/Q2J104XP
More data for this
Ligand-Target Pair
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