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Compile Data Set for Download or QSAR

Found 925 hits with Last Name = 'xia' and Initial = 'x'   
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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0.00230n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220995
PNG
(CHEMBL77788)
Show SMILES COc1ccc(\C=N\NC(C)=O)cc1OC1CCCC1
Show InChI InChI=1S/C15H20N2O3/c1-11(18)17-16-10-12-7-8-14(19-2)15(9-12)20-13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H,17,18)/b16-10+
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0.0190n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50049905
PNG
(7-(1-Ethyl-propyl)-8-methyl-7H-pyrrolo[3,2-f]quina...)
Show SMILES CCC(CC)n1c(C)cc2c1ccc1nc(N)nc(N)c21
Show InChI InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)
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0.0300n/an/an/an/an/an/an/an/a



Oregon Health& Science University

Curated by ChEMBL


Assay Description
Competitive inhibition of Candida albicans DHFR preincubated for 2 mins followed by substrate addition in presence of dihydrofolate


Medchemcomm 6: 510-520 (2015)


Article DOI: 10.1039/c4md00485j
BindingDB Entry DOI: 10.7270/Q2QN68NS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221005
PNG
(CHEMBL75684)
Show SMILES CCC(=O)N\N=C(/C)c1ccc(OC)c(OC2CCCC2)c1
Show InChI InChI=1S/C17H24N2O3/c1-4-17(20)19-18-12(2)13-9-10-15(21-3)16(11-13)22-14-7-5-6-8-14/h9-11,14H,4-8H2,1-3H3,(H,19,20)/b18-12+
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0.0420n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220998
PNG
(CHEMBL76382)
Show SMILES COc1ccc(\C=N\N=C(\N)S)cc1OC1CCCC1
Show InChI InChI=1S/C14H19N3O2S/c1-18-12-7-6-10(9-16-17-14(15)20)8-13(12)19-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H3,15,17,20)/b16-9+
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0.0460n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221003
PNG
(CHEMBL432348)
Show SMILES COc1ccc(\C=N\NC(N)=O)cc1OC1CCCC1
Show InChI InChI=1S/C14H19N3O3/c1-19-12-7-6-10(9-16-17-14(15)18)8-13(12)20-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H3,15,17,18)/b16-9+
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0.0690n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220997
PNG
(CHEMBL78237)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\NC(C)=O
Show InChI InChI=1S/C16H22N2O3/c1-11(17-18-12(2)19)13-8-9-15(20-3)16(10-13)21-14-6-4-5-7-14/h8-10,14H,4-7H2,1-3H3,(H,18,19)/b17-11+
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0.0920n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221006
PNG
(CHEMBL77358)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\NC(N)=O
Show InChI InChI=1S/C15H21N3O3/c1-10(17-18-15(16)19)11-7-8-13(20-2)14(9-11)21-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H3,16,18,19)/b17-10+
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0.146n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50049905
PNG
(7-(1-Ethyl-propyl)-8-methyl-7H-pyrrolo[3,2-f]quina...)
Show SMILES CCC(CC)n1c(C)cc2c1ccc1nc(N)nc(N)c21
Show InChI InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



Oregon Health& Science University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DHFR preincubated for 2 mins followed by substrate addition in presence of dihydrofolate


Medchemcomm 6: 510-520 (2015)


Article DOI: 10.1039/c4md00485j
BindingDB Entry DOI: 10.7270/Q2QN68NS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220999
PNG
(CHEMBL77745)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\N=C(\N)S
Show InChI InChI=1S/C15H21N3O2S/c1-10(17-18-15(16)21)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H3,16,18,21)/b17-10+
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0.336n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50272598
PNG
(6-Methoxy-5-(2-morpholin-4-yl-ethyl)-2-(1,3,3-trim...)
Show SMILES COc1cccc2c1n(CCN1CCOCC1)c1ccn([C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c(=O)c21
Show InChI InChI=1S/C28H37N3O3/c1-27(2)19-8-10-28(3,18-19)26(27)31-11-9-21-23(25(31)32)20-6-5-7-22(33-4)24(20)30(21)13-12-29-14-16-34-17-15-29/h5-7,9,11,19,26H,8,10,12-18H2,1-4H3/t19-,26-,28+/m1/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50049904
PNG
(7H-Pyrrolo[3,2-f]quinazoline-1,3-diamine | CHEMBL3...)
Show SMILES Nc1nc(N)c2c3cc[nH]c3ccc2n1
Show InChI InChI=1S/C10H9N5/c11-9-8-5-3-4-13-6(5)1-2-7(8)14-10(12)15-9/h1-4,13H,(H4,11,12,14,15)
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1n/an/an/an/an/an/an/an/a



Oregon Health& Science University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DHFR preincubated for 2 mins followed by substrate addition in presence of dihydrofolate


Medchemcomm 6: 510-520 (2015)


Article DOI: 10.1039/c4md00485j
BindingDB Entry DOI: 10.7270/Q2QN68NS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220996
PNG
(CHEMBL76635)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=N\NC(N)=O)\c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c1-25-17-12-11-15(13-18(17)26-16-9-5-6-10-16)19(22-23-20(21)24)14-7-3-2-4-8-14/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H3,21,23,24)/b22-19+
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1.20n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221004
PNG
(CHEMBL77999)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=N\N=C(N)N)\c1ccccc1
Show InChI InChI=1S/C20H24N4O2/c1-25-17-12-11-15(13-18(17)26-16-9-5-6-10-16)19(23-24-20(21)22)14-7-3-2-4-8-14/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H4,21,22,24)/b23-19+
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1.60n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221001
PNG
(CHEMBL76257)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=N\NC(C)=O)\c1ccccc1
Show InChI InChI=1S/C21H24N2O3/c1-15(24)22-23-21(16-8-4-3-5-9-16)17-12-13-19(25-2)20(14-17)26-18-10-6-7-11-18/h3-5,8-9,12-14,18H,6-7,10-11H2,1-2H3,(H,22,24)/b23-21+
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2n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220993
PNG
(CHEMBL78238)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=N\N=C(\N)S)\c1ccccc1
Show InChI InChI=1S/C20H23N3O2S/c1-24-17-12-11-15(13-18(17)25-16-9-5-6-10-16)19(22-23-20(21)26)14-7-3-2-4-8-14/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H3,21,23,26)/b22-19+
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2.30n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221007
PNG
(CHEMBL80258)
Show SMILES CCC(=O)N\N=C\c1ccc(OC)c(OC2CCCC2)c1
Show InChI InChI=1S/C16H22N2O3/c1-3-16(19)18-17-11-12-8-9-14(20-2)15(10-12)21-13-6-4-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,18,19)/b17-11+
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2.70n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221002
PNG
(CHEMBL306320)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\N=C(N)N
Show InChI InChI=1S/C15H22N4O2/c1-10(18-19-15(16)17)11-7-8-13(20-2)14(9-11)21-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H4,16,17,19)/b18-10+
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3.5n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221000
PNG
(CHEMBL431962)
Show SMILES CCC(=O)N\N=C(/c1ccccc1)c1ccc(OC)c(OC2CCCC2)c1
Show InChI InChI=1S/C22H26N2O3/c1-3-21(25)23-24-22(16-9-5-4-6-10-16)17-13-14-19(26-2)20(15-17)27-18-11-7-8-12-18/h4-6,9-10,13-15,18H,3,7-8,11-12H2,1-2H3,(H,23,25)/b24-22+
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>5n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220994
PNG
(CHEMBL77177)
Show SMILES COc1ccc(\C=N\N=C(N)N)cc1OC1CCCC1
Show InChI InChI=1S/C14H20N4O2/c1-19-12-7-6-10(9-17-18-14(15)16)8-13(12)20-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H4,15,16,18)/b17-9+
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>5n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50272567
PNG
(1-(4-fluorobenzyl)-N-cyclohexyl-7-methyl-4-oxo-1,4...)
Show SMILES Cc1ccc2c(n1)n(Cc1ccc(F)cc1)cc(C(=O)NC1CCCCC1)c2=O
Show InChI InChI=1S/C23H24FN3O2/c1-15-7-12-19-21(28)20(23(29)26-18-5-3-2-4-6-18)14-27(22(19)25-15)13-16-8-10-17(24)11-9-16/h7-12,14,18H,2-6,13H2,1H3,(H,26,29)
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5.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50272567
PNG
(1-(4-fluorobenzyl)-N-cyclohexyl-7-methyl-4-oxo-1,4...)
Show SMILES Cc1ccc2c(n1)n(Cc1ccc(F)cc1)cc(C(=O)NC1CCCCC1)c2=O
Show InChI InChI=1S/C23H24FN3O2/c1-15-7-12-19-21(28)20(23(29)26-18-5-3-2-4-6-18)14-27(22(19)25-15)13-16-8-10-17(24)11-9-16/h7-12,14,18H,2-6,13H2,1H3,(H,26,29)
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15n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50272598
PNG
(6-Methoxy-5-(2-morpholin-4-yl-ethyl)-2-(1,3,3-trim...)
Show SMILES COc1cccc2c1n(CCN1CCOCC1)c1ccn([C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c(=O)c21
Show InChI InChI=1S/C28H37N3O3/c1-27(2)19-8-10-28(3,18-19)26(27)31-11-9-21-23(25(31)32)20-6-5-7-22(33-4)24(20)30(21)13-12-29-14-16-34-17-15-29/h5-7,9,11,19,26H,8,10,12-18H2,1-4H3/t19-,26-,28+/m1/s1
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16.4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CB1 receptor


J Med Chem 51: 5019-34 (2008)


Article DOI: 10.1021/jm800463f
BindingDB Entry DOI: 10.7270/Q2W096VS
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H36N2O3/c1-31-26-22-23(15-17-27(30)28-24-12-6-4-7-13-24)14-16-25(26)32-21-11-3-2-8-18-29-19-9-5-10-20-29/h4,6-7,12-17,22H,2-3,5,8-11,18-21H2,1H3,(H,28,30)/b17-15+
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480n/an/an/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Competitive inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Michaelis-Menten plot analysis


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H36N2O3/c1-31-26-22-23(15-17-27(30)28-24-12-6-4-7-13-24)14-16-25(26)32-21-11-3-2-8-18-29-19-9-5-10-20-29/h4,6-7,12-17,22H,2-3,5,8-11,18-21H2,1H3,(H,28,30)/b17-15+
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920n/an/an/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Michaelis-Menten plot analysis


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Squalene monooxygenase


(Homo sapiens (Human))
BDBM50279929
PNG
((2Z,6E,10E,14E)-6,11,15,19-Tetramethyl-2-(4-methyl...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/CO)CCC=C(C)C
Show InChI InChI=1S/C30H50O/c1-25(2)14-10-18-29(7)20-12-19-27(5)16-8-9-17-28(6)21-13-23-30(24-31)22-11-15-26(3)4/h14-17,20,23,31H,8-13,18-19,21-22,24H2,1-7H3/b27-16+,28-17+,29-20+,30-23-
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4.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured against partially purified pig liver Squalene epoxidase (SE).


Bioorg Med Chem Lett 1: 227-232 (1991)


Article DOI: 10.1016/S0960-894X(00)80258-9
BindingDB Entry DOI: 10.7270/Q27S7NP6
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070257
PNG
((R)-2-(3-Mercapto-2-oxo-propyl)-nonanoic acid ((S)...)
Show SMILES CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C19H36N2O3S/c1-6-7-8-9-10-11-14(12-15(22)13-25)17(23)21-16(18(24)20-5)19(2,3)4/h14,16,25H,6-13H2,1-5H3,(H,20,24)(H,21,23)/t14-,16-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, gelatinase-B


Bioorg Med Chem Lett 8: 1163-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00186-3
BindingDB Entry DOI: 10.7270/Q2348JH9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070256
PNG
((R)-2-((S)-2-Hydroxy-3-mercapto-propyl)-nonanoic a...)
Show SMILES CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C19H38N2O3S/c1-6-7-8-9-10-11-14(12-15(22)13-25)17(23)21-16(18(24)20-5)19(2,3)4/h14-16,22,25H,6-13H2,1-5H3,(H,20,24)(H,21,23)/t14-,15+,16-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-9, gelatinase-B


Bioorg Med Chem Lett 8: 1163-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00186-3
BindingDB Entry DOI: 10.7270/Q2348JH9
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM11682
PNG
(2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070228
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-2,2-dimet...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C18H34N2O3S/c1-6-7-8-9-10-11-13(14(21)12-24)16(22)20-15(17(23)19-5)18(2,3)4/h13,15,24H,6-12H2,1-5H3,(H,19,23)(H,20,22)/t13?,15-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 0.310n/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat liver phosphodiesterase 4


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220996
PNG
(CHEMBL76635)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=N\NC(N)=O)\c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c1-25-17-12-11-15(13-18(17)26-16-9-5-6-10-16)19(22-23-20(21)24)14-7-3-2-4-8-14/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H3,21,23,24)/b22-19+
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n/an/a 0.580n/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat liver phosphodiesterase 4


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221003
PNG
(CHEMBL432348)
Show SMILES COc1ccc(\C=N\NC(N)=O)cc1OC1CCCC1
Show InChI InChI=1S/C14H19N3O3/c1-19-12-7-6-10(9-16-17-14(15)18)8-13(12)20-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H3,15,17,18)/b16-9+
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n/an/a 0.600n/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat liver phosphodiesterase 4


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H36N2O3/c1-31-26-22-23(15-17-27(30)28-24-12-6-4-7-13-24)14-16-25(26)32-21-11-3-2-8-18-29-19-9-5-10-20-29/h4,6-7,12-17,22H,2-3,5,8-11,18-21H2,1H3,(H,28,30)/b17-15+
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n/an/a 0.710n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM327829
PNG
(2-((R)-4-((S)-(3-bromophenyl)(phenyl)methyl)-2-met...)
Show SMILES C[C@@H]1CN(CCN1CC(O)=O)[C@@H](c1ccccc1)c1cccc(Br)c1
Show InChI InChI=1S/C20H23BrN2O2/c1-15-13-23(11-10-22(15)14-19(24)25)20(16-6-3-2-4-7-16)17-8-5-9-18(21)12-17/h2-9,12,15,20H,10-11,13-14H2,1H3,(H,24,25)/t15-,20+/m1/s1
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US Patent
n/an/a 0.934n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
This cell-based assay measures the ability of test compounds to inhibit the uptake of glycine by the glycine transporter type 1. Human placental chor...


US Patent US9663476 (2017)

More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM327832
PNG
(2-((R)-2-methyl-4-((R)-phenyl(3-(trifluoromethyl)p...)
Show SMILES C[C@@H]1CN(CCN1CC(O)=O)[C@H](c1ccccc1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H23F3N2O2/c1-15-13-26(11-10-25(15)14-19(27)28)20(16-6-3-2-4-7-16)17-8-5-9-18(12-17)21(22,23)24/h2-9,12,15,20H,10-11,13-14H2,1H3,(H,27,28)/t15-,20-/m1/s1
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n/an/a 0.980n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
This cell-based assay measures the ability of test compounds to inhibit the uptake of glycine by the glycine transporter type 1. Human placental chor...


US Patent US9663476 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232315
PNG
(CHEMBL4072258)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCC1
Show InChI InChI=1S/C26H34N2O3/c1-30-25-21-22(14-16-26(29)27-23-11-5-4-6-12-23)13-15-24(25)31-20-10-3-2-7-17-28-18-8-9-19-28/h4-6,11-16,21H,2-3,7-10,17-20H2,1H3,(H,27,29)/b16-14+
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n/an/a 1.10n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070247
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-2-cyclohe...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C28H44N2O3S/c1-2-3-4-5-12-17-24(26(31)21-34)27(32)30-25(20-23-15-10-7-11-16-23)28(33)29-19-18-22-13-8-6-9-14-22/h6,8-9,13-14,23-25,34H,2-5,7,10-12,15-21H2,1H3,(H,29,33)(H,30,32)/t24?,25-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50070227
PNG
(2-(2-Mercapto-acetyl)-nonanoic acid ((S)-3-methyl-...)
Show SMILES CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
Show InChI InChI=1S/C23H36N2O3S/c1-4-5-6-7-11-14-19(21(26)16-29)22(27)25-20(15-17(2)3)23(28)24-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,29H,4-7,11,14-16H2,1-3H3,(H,24,28)(H,25,27)/t19?,20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against gelatinase-B(MMP-9).


Bioorg Med Chem Lett 8: 1157-62 (1999)


Article DOI: 10.1016/s0960-894x(98)00185-1
BindingDB Entry DOI: 10.7270/Q26W997Q
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232310
PNG
(CHEMBL4105158)
Show SMILES CCN(CC)CCCCCCCCOc1ccc(\C=C\C(=O)Nc2ccccc2)cc1OC
Show InChI InChI=1S/C28H40N2O3/c1-4-30(5-2)21-13-8-6-7-9-14-22-33-26-19-17-24(23-27(26)32-3)18-20-28(31)29-25-15-11-10-12-16-25/h10-12,15-20,23H,4-9,13-14,21-22H2,1-3H3,(H,29,31)/b20-18+
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n/an/a 1.40n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220998
PNG
(CHEMBL76382)
Show SMILES COc1ccc(\C=N\N=C(\N)S)cc1OC1CCCC1
Show InChI InChI=1S/C14H19N3O2S/c1-18-12-7-6-10(9-16-17-14(15)20)8-13(12)19-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H3,15,17,20)/b16-9+
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n/an/a 1.40n/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat liver phosphodiesterase 4


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM327844
PNG
(2-((R)-4-(cyclopropyl(3-(trifluoromethyl)phenyl)me...)
Show SMILES C[C@@H]1CN(CCN1CC(O)=O)C(C1CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H23F3N2O2/c1-12-10-23(8-7-22(12)11-16(24)25)17(13-5-6-13)14-3-2-4-15(9-14)18(19,20)21/h2-4,9,12-13,17H,5-8,10-11H2,1H3,(H,24,25)/t12-,17?/m1/s1
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US Patent
n/an/a 1.5n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
This cell-based assay measures the ability of test compounds to inhibit the uptake of glycine by the glycine transporter type 1. Human placental chor...


US Patent US9663476 (2017)

More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM327827
PNG
((R)-2-(4-benzhydryl-2-methylpiperazin-1-yl)acetic ...)
Show SMILES C[C@@H]1CN(CCN1CC(O)=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H24N2O2/c1-16-14-22(13-12-21(16)15-19(23)24)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3,(H,23,24)/t16-/m1/s1
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n/an/a 1.51n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
This cell-based assay measures the ability of test compounds to inhibit the uptake of glycine by the glycine transporter type 1. Human placental chor...


US Patent US9663476 (2017)

More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50221004
PNG
(CHEMBL77999)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=N\N=C(N)N)\c1ccccc1
Show InChI InChI=1S/C20H24N4O2/c1-25-17-12-11-15(13-18(17)26-16-9-5-6-10-16)19(23-24-20(21)22)14-7-3-2-4-8-14/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H4,21,22,24)/b23-19+
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n/an/a 1.60n/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat liver phosphodiesterase 4


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220993
PNG
(CHEMBL78238)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=N\N=C(\N)S)\c1ccccc1
Show InChI InChI=1S/C20H23N3O2S/c1-24-17-12-11-15(13-18(17)25-16-9-5-6-10-16)19(22-23-20(21)26)14-7-3-2-4-8-14/h2-4,7-8,11-13,16H,5-6,9-10H2,1H3,(H3,21,23,26)/b22-19+
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n/an/a 1.60n/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat liver phosphodiesterase 4


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232311
PNG
(CHEMBL4087978)
Show SMILES CCOC(=O)\C=C\c1ccc(OCCCCCCCCN(CC)CC)c(OC)c1
Show InChI InChI=1S/C24H39NO4/c1-5-25(6-2)18-12-10-8-9-11-13-19-29-22-16-14-21(20-23(22)27-4)15-17-24(26)28-7-3/h14-17,20H,5-13,18-19H2,1-4H3/b17-15+
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n/an/a 1.60n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50220995
PNG
(CHEMBL77788)
Show SMILES COc1ccc(\C=N\NC(C)=O)cc1OC1CCCC1
Show InChI InChI=1S/C15H20N2O3/c1-11(18)17-16-10-12-7-8-14(19-2)15(9-12)20-13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H,17,18)/b16-10+
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n/an/a 1.80n/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Inhibitory activity against purified rat liver phosphodiesterase 4


Bioorg Med Chem Lett 13: 2355-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00405-0
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232226
PNG
(CHEMBL4094981)
Show SMILES CCN(CC)CCCCCCOc1ccc(\C=C\C(=O)Nc2ccccc2)cc1OC
Show InChI InChI=1S/C26H36N2O3/c1-4-28(5-2)19-11-6-7-12-20-31-24-17-15-22(21-25(24)30-3)16-18-26(29)27-23-13-9-8-10-14-23/h8-10,13-18,21H,4-7,11-12,19-20H2,1-3H3,(H,27,29)/b18-16+
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n/an/a 1.80n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
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