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Compile Data Set for Download or QSAR

Found 6104 hits with Last Name = 'chen' and Initial = 'n'   
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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068808
PNG
(CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
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0.0900n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068811
PNG
(CHEMBL149218 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)ccc2nc(N)nc(N)c12
Show InChI InChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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0.100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068812
PNG
(CHEMBL146917 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-c...)
Show SMILES Nc1nc(N)c2c(Cl)c(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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0.110n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068810
PNG
(CHEMBL149164 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C28H28N8O6/c29-23-22-20(35-28(30)36-23)12-11-17(33-22)14-32-16-9-7-15(8-10-16)24(37)34-21(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-12,21,32H,3,6,13-14H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,35,36)
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0.190n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.210n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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0.350n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068809
PNG
(CHEMBL150607 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C29H30N8O6/c1-15-17(14-34-24-22(15)23(30)36-29(31)37-24)13-33-18-10-8-16(9-11-18)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14,21,33H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,34,36,37)
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0.400n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068813
PNG
(CHEMBL149962 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C28H28N8O6/c29-22-20-12-15(14-33-23(20)36-28(30)35-22)13-32-17-9-7-16(8-10-17)24(37)34-21(27(41)42)6-3-11-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-10,12,14,21,32H,3,6,11,13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,33,35,36)
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0.410n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
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2.70n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240232
PNG
(CHEMBL4080735)
Show SMILES Ic1ccc(NC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C13H11I2N3/c14-9-1-5-11(6-2-9)17-13(16)18-12-7-3-10(15)4-8-12/h1-8H,(H3,16,17,18)
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3n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IPAG from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240230
PNG
(CHEMBL4092687)
Show SMILES COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
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13n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50101563
PNG
(1-(2-Hydroxy-1-methyl-2-phenyl-ethyl)-1-methyl-3-(...)
Show SMILES C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C23H24N2O3/c1-17(22(26)18-9-5-3-6-10-18)25(2)23(27)24-19-13-15-21(16-14-19)28-20-11-7-4-8-12-20/h3-17,22,26H,1-2H3,(H,24,27)/t17-,22-/m1/s1
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24n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Tested in a cellular assay measuring forskolin-induced cyclic AMP accumulation in 293 cells transfected with the human NPY5 receptor


J Med Chem 44: 2344-56 (2001)


Article DOI: 10.1021/jm0004547
BindingDB Entry DOI: 10.7270/Q2DV1J56
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240229
PNG
(CHEMBL4084182)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H17ClFN3O/c17-12-2-6-14(7-3-12)21-16(19)20-10-1-11-22-15-8-4-13(18)5-9-15/h2-9H,1,10-11H2,(H3,19,20,21)
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38n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240234
PNG
(CHEMBL4065001)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C17H17F4N3O/c18-13-4-8-15(9-5-13)25-11-1-10-23-16(22)24-14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2,(H3,22,23,24)
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45n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240231
PNG
(CHEMBL4098778)
Show SMILES Fc1ccc(OCCCNC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C16H17FIN3O/c17-12-2-8-15(9-3-12)22-11-1-10-20-16(19)21-14-6-4-13(18)5-7-14/h2-9H,1,10-11H2,(H3,19,20,21)
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46n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50101548
PNG
(3-(4-Benzyloxy-phenyl)-1-(2-hydroxy-1-methyl-2-phe...)
Show SMILES C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C24H26N2O3/c1-18(23(27)20-11-7-4-8-12-20)26(2)24(28)25-21-13-15-22(16-14-21)29-17-19-9-5-3-6-10-19/h3-16,18,23,27H,17H2,1-2H3,(H,25,28)/t18-,23-/m1/s1
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101n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Tested in a cellular assay measuring forskolin-induced cyclic AMP accumulation in 293 cells transfected with the human NPY5 receptor


J Med Chem 44: 2344-56 (2001)


Article DOI: 10.1021/jm0004547
BindingDB Entry DOI: 10.7270/Q2DV1J56
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50004708
PNG
(FLUMETSULAM)
Show SMILES Cc1ccn2nc(nc2n1)S(=O)(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3
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360n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50101536
PNG
(1-(2-Hydroxy-1-methyl-2-phenyl-ethyl)-1-methyl-3-(...)
Show SMILES C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C23H24N2O3/c1-17(22(26)18-9-5-3-6-10-18)25(2)23(27)24-19-13-15-21(16-14-19)28-20-11-7-4-8-12-20/h3-17,22,26H,1-2H3,(H,24,27)/t17-,22+/m1/s1
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477n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Tested in a cellular assay measuring forskolin-induced cyclic AMP accumulation in 293 cells transfected with the human NPY5 receptor


J Med Chem 44: 2344-56 (2001)


Article DOI: 10.1021/jm0004547
BindingDB Entry DOI: 10.7270/Q2DV1J56
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50101543
PNG
(1-(2-Hydroxy-1-methyl-2-phenyl-ethyl)-1-methyl-3-(...)
Show SMILES C[C@@H]([C@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C23H24N2O3/c1-17(22(26)18-9-5-3-6-10-18)25(2)23(27)24-19-13-15-21(16-14-19)28-20-11-7-4-8-12-20/h3-17,22,26H,1-2H3,(H,24,27)/t17-,22-/m0/s1
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515n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Tested in a cellular assay measuring forskolin-induced cyclic AMP accumulation in 293 cells transfected with the human NPY5 receptor


J Med Chem 44: 2344-56 (2001)


Article DOI: 10.1021/jm0004547
BindingDB Entry DOI: 10.7270/Q2DV1J56
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50240233
PNG
(CHEMBL4102152)
Show SMILES Fc1ccc(OCCCNC(=N)NCCCOc2ccc(F)cc2)cc1
Show InChI InChI=1S/C19H23F2N3O2/c20-15-3-7-17(8-4-15)25-13-1-11-23-19(22)24-12-2-14-26-18-9-5-16(21)6-10-18/h3-10H,1-2,11-14H2,(H3,22,23,24)
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>1.00E+3n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IPAG from sigma1 in human MDA-MB-468 cell membranes


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487171
PNG
(CHEMBL2251948)
Show SMILES COC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2c(Cl)c(C)nc(C)n2n1
Show InChI InChI=1S/C15H13Cl2N5O4S/c1-7-11(17)13-19-15(20-22(13)8(2)18-7)27(24,25)21-12-9(14(23)26-3)5-4-6-10(12)16/h4-6,21H,1-3H3
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1.29E+3n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487177
PNG
(CHEMBL2251959)
Show SMILES COC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2nc(OC)ccn2n1
Show InChI InChI=1S/C14H12ClN5O5S/c1-24-10-6-7-20-13(16-10)17-14(18-20)26(22,23)19-11-8(12(21)25-2)4-3-5-9(11)15/h3-7,19H,1-2H3
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1.61E+3n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487169
PNG
(CHEMBL2251950)
Show SMILES Cc1nc(cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1Cl)C(F)(F)F
Show InChI InChI=1S/C13H8Cl2F3N5O2S/c1-6-19-9(13(16,17)18)5-10-20-12(21-23(6)10)26(24,25)22-11-7(14)3-2-4-8(11)15/h2-5,22H,1H3
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5.02E+3n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487162
PNG
(CHEMBL2251953)
Show SMILES Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc1cc(Cl)ccc1C
Show InChI InChI=1S/C14H14ClN5O2S/c1-8-4-5-11(15)7-12(8)19-23(21,22)14-17-13-6-9(2)16-10(3)20(13)18-14/h4-7,19H,1-3H3
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7.75E+3n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487176
PNG
(CHEMBL2251938)
Show SMILES COc1ccn2nc(nc2n1)S(=O)(=O)Nc1cccc(Cl)c1Cl
Show InChI InChI=1S/C12H9Cl2N5O3S/c1-22-9-5-6-19-11(15-9)16-12(17-19)23(20,21)18-8-4-2-3-7(13)10(8)14/h2-6,18H,1H3
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1.48E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487168
PNG
(CHEMBL2251955)
Show SMILES COc1ccn2nc(nc2n1)S(=O)(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C12H9F2N5O3S/c1-22-9-5-6-19-11(15-9)16-12(17-19)23(20,21)18-10-7(13)3-2-4-8(10)14/h2-6,18H,1H3
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1.85E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487175
PNG
(CHEMBL2251939)
Show SMILES COc1ccn2nc(nc2n1)S(=O)(=O)Nc1ccccc1Br
Show InChI InChI=1S/C12H10BrN5O3S/c1-21-10-6-7-18-11(14-10)15-12(16-18)22(19,20)17-9-5-3-2-4-8(9)13/h2-7,17H,1H3
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2.26E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487165
PNG
(CHEMBL2251943)
Show SMILES Cc1nc(C)n2nc(nc2c1Cl)S(=O)(=O)Nc1ccccc1F
Show InChI InChI=1S/C13H11ClFN5O2S/c1-7-11(14)12-17-13(18-20(12)8(2)16-7)23(21,22)19-10-6-4-3-5-9(10)15/h3-6,19H,1-2H3
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2.58E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487181
PNG
(CHEMBL2251958)
Show SMILES COc1ccn2nc(nc2n1)S(=O)(=O)Nc1ccccc1F
Show InChI InChI=1S/C12H10FN5O3S/c1-21-10-6-7-18-11(14-10)15-12(16-18)22(19,20)17-9-5-3-2-4-8(9)13/h2-7,17H,1H3
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2.59E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487166
PNG
(CHEMBL2251947)
Show SMILES Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc1ccccc1F
Show InChI InChI=1S/C13H12FN5O2S/c1-8-7-12-16-13(17-19(12)9(2)15-8)22(20,21)18-11-6-4-3-5-10(11)14/h3-7,18H,1-2H3
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2.77E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487182
PNG
(CHEMBL2251954)
Show SMILES Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc1cc(F)ccc1F
Show InChI InChI=1S/C13H11F2N5O2S/c1-7-5-12-17-13(18-20(12)8(2)16-7)23(21,22)19-11-6-9(14)3-4-10(11)15/h3-6,19H,1-2H3
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2.81E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487167
PNG
(CHEMBL2251957)
Show SMILES COc1ccn2nc(nc2n1)S(=O)(=O)Nc1cc(F)ccc1F
Show InChI InChI=1S/C12H9F2N5O3S/c1-22-10-4-5-19-11(15-10)16-12(17-19)23(20,21)18-9-6-7(13)2-3-8(9)14/h2-6,18H,1H3
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5.33E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487173
PNG
(CHEMBL2251942)
Show SMILES Cc1nc(cc2nc(nn12)S(=O)(=O)Nc1c(F)cccc1F)C(F)(F)F
Show InChI InChI=1S/C13H8F5N5O2S/c1-6-19-9(13(16,17)18)5-10-20-12(21-23(6)10)26(24,25)22-11-7(14)3-2-4-8(11)15/h2-5,22H,1H3
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7.06E+4n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487179
PNG
(CHEMBL2251952)
Show SMILES Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C14H11ClF3N5O2S/c1-7-5-12-20-13(21-23(12)8(2)19-7)26(24,25)22-11-4-3-9(6-10(11)15)14(16,17)18/h3-6,22H,1-2H3
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1.78E+5n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487170
PNG
(CHEMBL2251949)
Show SMILES Cc1nc(cc2nc(nn12)S(=O)(=O)Nc1ccccc1F)C(F)(F)F
Show InChI InChI=1S/C13H9F4N5O2S/c1-7-18-10(13(15,16)17)6-11-19-12(20-22(7)11)25(23,24)21-9-5-3-2-4-8(9)14/h2-6,21H,1H3
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5.69E+5n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487180
PNG
(CHEMBL2251940)
Show SMILES COc1ccn2nc(nc2n1)S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C13H10F3N5O4S/c1-24-10-6-7-21-11(17-10)18-12(19-21)26(22,23)20-8-2-4-9(5-3-8)25-13(14,15)16/h2-7,20H,1H3
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>1.00E+6n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487183
PNG
(CHEMBL2251945)
Show SMILES Cc1nc(cc2nc(nn12)S(=O)(=O)Nc1ccc(F)c(F)c1F)C(F)(F)F
Show InChI InChI=1S/C13H7F6N5O2S/c1-5-20-8(13(17,18)19)4-9-21-12(22-24(5)9)27(25,26)23-7-3-2-6(14)10(15)11(7)16/h2-4,23H,1H3
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>1.00E+6n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487178
PNG
(CHEMBL2251956)
Show SMILES COc1ccn2nc(nc2n1)S(=O)(=O)Nc1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C12H8F3N5O3S/c1-23-9-2-3-20-11(16-9)17-12(18-20)24(21,22)19-6-4-7(13)10(15)8(14)5-6/h2-5,19H,1H3
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>1.00E+6n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487163
PNG
(CHEMBL2251946)
Show SMILES Cc1nc(C)n2nc(nc2c1Cl)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11ClF3N5O2S/c1-7-11(15)12-20-13(21-23(12)8(2)19-7)26(24,25)22-10-5-3-9(4-6-10)14(16,17)18/h3-6,22H,1-2H3
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Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487174
PNG
(CHEMBL2251941)
Show SMILES Cc1nc(C)n2nc(nc2c1Cl)S(=O)(=O)Nc1ccc(F)c(F)c1F
Show InChI InChI=1S/C13H9ClF3N5O2S/c1-5-9(14)12-19-13(20-22(12)6(2)18-5)25(23,24)21-8-4-3-7(15)10(16)11(8)17/h3-4,21H,1-2H3
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>1.00E+6n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487172
PNG
(CHEMBL2251944)
Show SMILES Cc1cc2nc(nn2c(C)n1)S(=O)(=O)Nc1ccc(F)c(F)c1F
Show InChI InChI=1S/C13H10F3N5O2S/c1-6-5-10-18-13(19-21(10)7(2)17-6)24(22,23)20-9-4-3-8(14)11(15)12(9)16/h3-5,20H,1-2H3
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>1.00E+6n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487164
PNG
(CHEMBL2251937)
Show SMILES COc1ccn2nc(nc2n1)S(=O)(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C12H10BrN5O3S/c1-21-10-6-7-18-11(14-10)15-12(16-18)22(19,20)17-9-4-2-8(13)3-5-9/h2-7,17H,1H3
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>1.00E+6n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry


Bioorg Med Chem 18: 4897-904 (2010)


BindingDB Entry DOI: 10.7270/Q20G3P19
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM124548
PNG
(US8759532, 226)
Show SMILES O=C(c1nc2ccccc2[nH]1)c1ccc(Oc2ncccc2[C@@H]2CCC(=O)C2)cc1
Show InChI InChI=1S/C24H19N3O3/c28-17-10-7-16(14-17)19-4-3-13-25-24(19)30-18-11-8-15(9-12-18)22(29)23-26-20-5-1-2-6-21(20)27-23/h1-6,8-9,11-13,16H,7,10,14H2,(H,26,27)/t16-/m1/s1
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US Patent
n/an/a 0.0210n/an/an/an/an/a25



Amgen Inc

US Patent


Assay Description
To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Die...


US Patent US8759532 (2014)


BindingDB Entry DOI: 10.7270/Q25D8QHR
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM124500
PNG
(US8759532, 176 | US8759532, 223)
Show SMILES CC(=O)N1CCC[C@@H](C1)c1cccnc1Oc1ccc(cc1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C26H24N4O3/c1-17(31)30-15-5-6-19(16-30)21-7-4-14-27-26(21)33-20-12-10-18(11-13-20)24(32)25-28-22-8-2-3-9-23(22)29-25/h2-4,7-14,19H,5-6,15-16H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 0.0240n/an/an/an/an/a25



Amgen Inc

US Patent


Assay Description
To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Die...


US Patent US8759532 (2014)


BindingDB Entry DOI: 10.7270/Q25D8QHR
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM124523
PNG
(US8759532, 201)
Show SMILES O=C(c1nc2ccccc2[nH]1)c1ccc(Oc2ncccc2C2CCC(=O)CC2)cc1
Show InChI InChI=1S/C25H21N3O3/c29-18-11-7-16(8-12-18)20-4-3-15-26-25(20)31-19-13-9-17(10-14-19)23(30)24-27-21-5-1-2-6-22(21)28-24/h1-6,9-10,13-16H,7-8,11-12H2,(H,27,28)
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n/an/a 0.0285n/an/an/an/an/a25



Amgen Inc

US Patent


Assay Description
To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Die...


US Patent US8759532 (2014)


BindingDB Entry DOI: 10.7270/Q25D8QHR
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM115431
PNG
(US8637500, 301 | US8637500, 454 | US8637500, 455)
Show SMILES CC(=O)N1CCCC(C1)c1cccnc1Oc1ccc(Nc2ccc(C)cn2)cc1
Show InChI InChI=1S/C24H26N4O2/c1-17-7-12-23(26-15-17)27-20-8-10-21(11-9-20)30-24-22(6-3-13-25-24)19-5-4-14-28(16-19)18(2)29/h3,6-13,15,19H,4-5,14,16H2,1-2H3,(H,26,27)
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n/an/a 0.0400n/an/an/an/an/a25



Amgen Inc

US Patent


Assay Description
An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bi...


US Patent US8637500 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73MV
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM115430
PNG
(US8637500, 299)
Show SMILES CN(C)C(=O)N1CCC(CC1)c1nccnc1Oc1ccc(Nc2ccc(C)cn2)cc1
Show InChI InChI=1S/C24H28N6O2/c1-17-4-9-21(27-16-17)28-19-5-7-20(8-6-19)32-23-22(25-12-13-26-23)18-10-14-30(15-11-18)24(31)29(2)3/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3,(H,27,28)
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n/an/a 0.0450n/an/an/an/an/a25



Amgen Inc

US Patent


Assay Description
An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bi...


US Patent US8637500 (2014)


BindingDB Entry DOI: 10.7270/Q2XP73MV
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM124500
PNG
(US8759532, 176 | US8759532, 223)
Show SMILES CC(=O)N1CCC[C@@H](C1)c1cccnc1Oc1ccc(cc1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C26H24N4O3/c1-17(31)30-15-5-6-19(16-30)21-7-4-14-27-26(21)33-20-12-10-18(11-13-20)24(32)25-28-22-8-2-3-9-23(22)29-25/h2-4,7-14,19H,5-6,15-16H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 0.0503n/an/an/an/an/a25



Amgen Inc

US Patent


Assay Description
To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Die...


US Patent US8759532 (2014)


BindingDB Entry DOI: 10.7270/Q25D8QHR
More data for this
Ligand-Target Pair
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