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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'titus' 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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50322229
PNG
(4-(4-Iodophenyl)-1-((4-methoxy-1H-indol-3-yl)methy...)
Show SMILES COc1cccc2[nH]cc(CN3CCC(O)(CC3)c3ccc(I)cc3)c12
Show InChI InChI=1S/C21H23IN2O2/c1-26-19-4-2-3-18-20(19)15(13-23-18)14-24-11-9-21(25,10-12-24)16-5-7-17(22)8-6-16/h2-8,13,23,25H,9-12,14H2,1H3
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0.900n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(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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1.40n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(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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2n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50050467
PNG
(1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperi...)
Show SMILES OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
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7.5n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003068
PNG
(CHEMBL3234537)
Show SMILES CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H19N3O3S/c1-2-27-20-13-18(23(28)26-15-17-9-7-16(14-25)8-10-17)11-12-22(20)31(30)21-6-4-3-5-19(21)24(27)29/h3-13H,2,15H2,1H3,(H,26,28)/t31-/m0/s1
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23n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50050467
PNG
(1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperi...)
Show SMILES OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
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49n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50322229
PNG
(4-(4-Iodophenyl)-1-((4-methoxy-1H-indol-3-yl)methy...)
Show SMILES COc1cccc2[nH]cc(CN3CCC(O)(CC3)c3ccc(I)cc3)c12
Show InChI InChI=1S/C21H23IN2O2/c1-26-19-4-2-3-18-20(19)15(13-23-18)14-24-11-9-21(25,10-12-24)16-5-7-17(22)8-6-16/h2-8,13,23,25H,9-12,14H2,1H3
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88n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003066
PNG
(CHEMBL3234536)
Show SMILES CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H19FN2O3S/c1-2-26-19-13-16(22(27)25-14-15-7-10-17(24)11-8-15)9-12-21(19)30(29)20-6-4-3-5-18(20)23(26)28/h3-13H,2,14H2,1H3,(H,25,27)/t30-/m0/s1
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90n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003074
PNG
(CHEMBL3234544)
Show SMILES CN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)/t28-/m0/s1
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100n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003068
PNG
(CHEMBL3234537)
Show SMILES CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCc1ccc(cc1)C#N |r|
Show InChI InChI=1S/C24H19N3O3S/c1-2-27-20-13-18(23(28)26-15-17-9-7-16(14-25)8-10-17)11-12-22(20)31(30)21-6-4-3-5-19(21)24(27)29/h3-13H,2,15H2,1H3,(H,26,28)/t31-/m0/s1
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130n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003063
PNG
(CHEMBL3234237)
Show SMILES Fc1ccc(CN2CCC(CC2)Nc2ccc(nn2)C(F)(F)F)cc1F
Show InChI InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)
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158n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003065
PNG
(CHEMBL3234522)
Show SMILES CN1c2cc(ccc2[S+]([O-])c2ccccc2C1=O)C(=O)NCCc1cccs1
Show InChI InChI=1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)
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190n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003073
PNG
(CHEMBL3234543)
Show SMILES CN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCCN1CCCC1 |r|
Show InChI InChI=1S/C21H23N3O3S/c1-23-17-14-15(20(25)22-10-13-24-11-4-5-12-24)8-9-19(17)28(27)18-7-3-2-6-16(18)21(23)26/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,25)/t28-/m0/s1
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210n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003066
PNG
(CHEMBL3234536)
Show SMILES CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H19FN2O3S/c1-2-26-19-13-16(22(27)25-14-15-7-10-17(24)11-8-15)9-12-21(19)30(29)20-6-4-3-5-18(20)23(26)28/h3-13H,2,14H2,1H3,(H,25,27)/t30-/m0/s1
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230n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003071
PNG
(CHEMBL3234541)
Show SMILES CN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCc1ccc(Br)cc1 |r|
Show InChI InChI=1S/C22H17BrN2O3S/c1-25-18-12-15(21(26)24-13-14-6-9-16(23)10-7-14)8-11-20(18)29(28)19-5-3-2-4-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)/t29-/m0/s1
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240n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003070
PNG
(CHEMBL3234539)
Show SMILES CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)N[C@H](C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H24N2O3S/c1-3-30-24-17-22(14-15-26(24)34(33)25-11-7-6-10-23(25)28(30)32)27(31)29-18(2)20-13-12-19-8-4-5-9-21(19)16-20/h4-18H,3H2,1-2H3,(H,29,31)/t18-,34+/m1/s1
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290n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003064
PNG
(CHEMBL1503220)
Show SMILES CCN1c2cc(ccc2[S+]([O-])c2ccccc2C1=O)C(=O)NCc1ccc(OC)cc1
Show InChI InChI=1S/C24H22N2O4S/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(30-2)12-9-16)10-13-22(20)31(29)21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)
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300n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003072
PNG
(CHEMBL3234542)
Show SMILES CN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCc1cccnc1 |r|
Show InChI InChI=1S/C21H17N3O3S/c1-24-17-11-15(20(25)23-13-14-5-4-10-22-12-14)8-9-19(17)28(27)18-7-3-2-6-16(18)21(24)26/h2-12H,13H2,1H3,(H,23,25)/t28-/m0/s1
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310n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003073
PNG
(CHEMBL3234543)
Show SMILES CN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCCN1CCCC1 |r|
Show InChI InChI=1S/C21H23N3O3S/c1-23-17-14-15(20(25)22-10-13-24-11-4-5-12-24)8-9-19(17)28(27)18-7-3-2-6-16(18)21(23)26/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,25)/t28-/m0/s1
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350n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003071
PNG
(CHEMBL3234541)
Show SMILES CN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCc1ccc(Br)cc1 |r|
Show InChI InChI=1S/C22H17BrN2O3S/c1-25-18-12-15(21(26)24-13-14-6-9-16(23)10-7-14)8-11-20(18)29(28)19-5-3-2-4-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)/t29-/m0/s1
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370n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003069
PNG
(CHEMBL3234538)
Show SMILES CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)N[C@H](C)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H21BrN2O3S/c1-3-27-20-14-17(23(28)26-15(2)16-8-11-18(25)12-9-16)10-13-22(20)31(30)21-7-5-4-6-19(21)24(27)29/h4-15H,3H2,1-2H3,(H,26,28)/t15-,31+/m1/s1
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530n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003069
PNG
(CHEMBL3234538)
Show SMILES CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)N[C@H](C)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C24H21BrN2O3S/c1-3-27-20-14-17(23(28)26-15(2)16-8-11-18(25)12-9-16)10-13-22(20)31(30)21-7-5-4-6-19(21)24(27)29/h4-15H,3H2,1-2H3,(H,26,28)/t15-,31+/m1/s1
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880n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003063
PNG
(CHEMBL3234237)
Show SMILES Fc1ccc(CN2CCC(CC2)Nc2ccc(nn2)C(F)(F)F)cc1F
Show InChI InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)
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1.16E+3n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003064
PNG
(CHEMBL1503220)
Show SMILES CCN1c2cc(ccc2[S+]([O-])c2ccccc2C1=O)C(=O)NCc1ccc(OC)cc1
Show InChI InChI=1S/C24H22N2O4S/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(30-2)12-9-16)10-13-22(20)31(29)21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)
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1.90E+3n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003070
PNG
(CHEMBL3234539)
Show SMILES CCN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)N[C@H](C)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H24N2O3S/c1-3-30-24-17-22(14-15-26(24)34(33)25-11-7-6-10-23(25)28(30)32)27(31)29-18(2)20-13-12-19-8-4-5-9-21(19)16-20/h4-18H,3H2,1-2H3,(H,29,31)/t18-,34+/m1/s1
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3.40E+3n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003074
PNG
(CHEMBL3234544)
Show SMILES CN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)/t28-/m0/s1
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4.10E+3n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003065
PNG
(CHEMBL3234522)
Show SMILES CN1c2cc(ccc2[S+]([O-])c2ccccc2C1=O)C(=O)NCCc1cccs1
Show InChI InChI=1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)
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9.20E+3n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003072
PNG
(CHEMBL3234542)
Show SMILES CN1c2cc(ccc2[S@@+]([O-])c2ccccc2C1=O)C(=O)NCc1cccnc1 |r|
Show InChI InChI=1S/C21H17N3O3S/c1-24-17-11-15(20(25)23-13-14-5-4-10-22-12-14)8-9-19(17)28(27)18-7-3-2-6-16(18)21(24)26/h2-12H,13H2,1H3,(H,23,25)/t28-/m0/s1
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2.10E+4n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50003075
PNG
(CHEMBL3234545)
Show SMILES CN1c2cc(ccc2[S@+]([O-])c2ccccc2C1=O)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)/t28-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50003075
PNG
(CHEMBL3234545)
Show SMILES CN1c2cc(ccc2[S@+]([O-])c2ccccc2C1=O)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C21H18N2O3S2/c1-23-17-13-14(20(24)22-11-10-15-5-4-12-27-15)8-9-19(17)28(26)18-7-3-2-6-16(18)21(23)25/h2-9,12-13H,10-11H2,1H3,(H,22,24)/t28-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis


J Med Chem 57: 3450-63 (2014)


Article DOI: 10.1021/jm500126s
BindingDB Entry DOI: 10.7270/Q2MW2JN2
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30026
PNG
(triazolopyridazine, 18)
Show SMILES COc1ccc(OC)c(c1)-c1nnc2ccc(nn12)-c1ccc(OC)c(O[C@@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C24H24N4O5/c1-29-16-5-8-20(30-2)18(13-16)24-26-25-23-9-6-19(27-28(23)24)15-4-7-21(31-3)22(12-15)33-17-10-11-32-14-17/h4-9,12-13,17H,10-11,14H2,1-3H3/t17-/m1/s1
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n/an/a 1.5n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30024
PNG
(triazolothiadiazine, 10)
Show SMILES COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC)c(O[C@@H]2CCOC2)c1 |r,c:17|
Show InChI InChI=1S/C23H24N4O5S/c1-28-15-5-7-19(29-2)17(11-15)22-24-25-23-27(22)26-18(13-33-23)14-4-6-20(30-3)21(10-14)32-16-8-9-31-12-16/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-/m1/s1
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n/an/a 3n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30023
PNG
(Racemic | cid_44142103 | triazolothiadiazine, 9)
Show SMILES COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC)c(OC2CCOC2)c1 |c:17|
Show InChI InChI=1S/C23H24N4O5S/c1-28-15-5-7-19(29-2)17(11-15)22-24-25-23-27(22)26-18(13-33-23)14-4-6-20(30-3)21(10-14)32-16-8-9-31-12-16/h4-7,10-11,16H,8-9,12-13H2,1-3H3
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n/an/a 3.40n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30038
PNG
(triazolothiadiazine, 32)
Show SMILES COc1ccc(cc1O[C@@H]1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1Cl |r,t:16|
Show InChI InChI=1S/C21H19ClN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9-28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m1/s1
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n/an/a 3.80n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
Luciferase


(Luciola lateralis)
BDBM50352641
PNG
(CHEMBL1733803)
Show SMILES OC(=O)C1CCN(CC1)c1ncc(s1)-c1ccc2OCCCOc2c1
Show InChI InChI=1S/C18H20N2O4S/c21-17(22)12-4-6-20(7-5-12)18-19-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H,21,22)
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n/an/a 5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of fire fly luciferase


J Med Chem 54: 6215-33 (2011)


Article DOI: 10.1021/jm200497t
BindingDB Entry DOI: 10.7270/Q22F7NVF
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30021
PNG
(triazolothiadiazine, 7)
Show SMILES COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC)c(OCC2CC2)c1 |c:17|
Show InChI InChI=1S/C23H24N4O4S/c1-28-16-7-9-19(29-2)17(11-16)22-24-25-23-27(22)26-18(13-32-23)15-6-8-20(30-3)21(10-15)31-12-14-4-5-14/h6-11,14H,4-5,12-13H2,1-3H3
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n/an/a 6.10n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30019
PNG
(BMCL181297 Compound 5F | triazolothiadiazine, 5)
Show SMILES COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC)c(OC)c1 |c:17|
Show InChI InChI=1S/C20H20N4O4S/c1-25-13-6-8-16(26-2)14(10-13)19-21-22-20-24(19)23-15(11-29-20)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3
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n/an/a 6.70n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30048
PNG
(triazolothiadiazine, 42)
Show SMILES COc1ccc(cc1O[C@@H]1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1C(F)(F)F |r,t:16|
Show InChI InChI=1S/C22H19F3N4O3S/c1-30-18-7-6-13(10-19(18)32-14-8-9-31-11-14)17-12-33-21-27-26-20(29(21)28-17)15-4-2-3-5-16(15)22(23,24)25/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m1/s1
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n/an/a 6.70n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30047
PNG
(triazolothiadiazine, 41)
Show SMILES COc1ccc(cc1OC1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1C(F)(F)F |t:16|
Show InChI InChI=1S/C22H19F3N4O3S/c1-30-18-7-6-13(10-19(18)32-14-8-9-31-11-14)17-12-33-21-27-26-20(29(21)28-17)15-4-2-3-5-16(15)22(23,24)25/h2-7,10,14H,8-9,11-12H2,1H3
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n/an/a 7.10n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30025
PNG
(triazolopyridazine, 17)
Show SMILES COc1ccc(OC)c(c1)-c1nnc2ccc(nn12)-c1ccc(OC)c(O[C@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C24H24N4O5/c1-29-16-5-8-20(30-2)18(13-16)24-26-25-23-9-6-19(27-28(23)24)15-4-7-21(31-3)22(12-15)33-17-10-11-32-14-17/h4-9,12-13,17H,10-11,14H2,1-3H3/t17-/m0/s1
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n/an/a 7.30n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30043
PNG
(triazolothiadiazine, 37)
Show SMILES COc1ccc(cc1O[C@@H]1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1F |r,t:16|
Show InChI InChI=1S/C21H19FN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9-28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m1/s1
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n/an/a 8.60n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30037
PNG
(triazolothiadiazine, 31)
Show SMILES COc1ccc(cc1OC1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1Cl |t:16|
Show InChI InChI=1S/C21H19ClN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9-28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9,11-12H2,1H3
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n/an/a 9.80n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30032
PNG
(triazolothiadiazine, 26)
Show SMILES COc1ccc(cc1O[C@@H]1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1OC |r,t:16|
Show InChI InChI=1S/C22H22N4O4S/c1-27-18-6-4-3-5-16(18)21-23-24-22-26(21)25-17(13-31-22)14-7-8-19(28-2)20(11-14)30-15-9-10-29-12-15/h3-8,11,15H,9-10,12-13H2,1-2H3/t15-/m1/s1
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n/an/a 11n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30042
PNG
(triazolothiadiazine, 36)
Show SMILES COc1ccc(cc1OC1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1F |t:16|
Show InChI InChI=1S/C21H19FN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9-28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9,11-12H2,1H3
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n/an/a 11n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30022
PNG
(triazolothiadiazine, 8)
Show SMILES COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC(F)F)c(OCC2CC2)c1 |c:17|
Show InChI InChI=1S/C23H22F2N4O4S/c1-30-15-6-8-18(31-2)16(10-15)21-26-27-23-29(21)28-17(12-34-23)14-5-7-19(33-22(24)25)20(9-14)32-11-13-3-4-13/h5-10,13,22H,3-4,11-12H2,1-2H3
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n/an/a 11n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30020
PNG
(triazolothiadiazine, 6)
Show SMILES COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC)c(OC2CCCC2)c1 |c:17|
Show InChI InChI=1S/C24H26N4O4S/c1-29-17-9-11-20(30-2)18(13-17)23-25-26-24-28(23)27-19(14-33-24)15-8-10-21(31-3)22(12-15)32-16-6-4-5-7-16/h8-13,16H,4-7,14H2,1-3H3
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n/an/a 13n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30044
PNG
(triazolothiadiazine, 38)
Show SMILES COc1ccc(cc1OC)C1=Nn2c(SC1)nnc2-c1ccccc1C(F)(F)F |t:11|
Show InChI InChI=1S/C19H15F3N4O2S/c1-27-15-8-7-11(9-16(15)28-2)14-10-29-18-24-23-17(26(18)25-14)12-5-3-4-6-13(12)19(20,21)22/h3-9H,10H2,1-2H3
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n/an/a 13n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30031
PNG
(triazolothiadiazine, 25)
Show SMILES COc1ccc(cc1OC1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1OC |t:16|
Show InChI InChI=1S/C22H22N4O4S/c1-27-18-6-4-3-5-16(18)21-23-24-22-26(21)25-17(13-31-22)14-7-8-19(28-2)20(11-14)30-15-9-10-29-12-15/h3-8,11,15H,9-10,12-13H2,1-2H3
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n/an/a 20n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30035
PNG
(triazolothiadiazine, 29)
Show SMILES COc1ccc(cc1OCC1CC1)C1=Nn2c(SC1)nnc2-c1ccccc1Cl |t:15|
Show InChI InChI=1S/C21H19ClN4O2S/c1-27-18-9-8-14(10-19(18)28-11-13-6-7-13)17-12-29-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-5,8-10,13H,6-7,11-12H2,1H3
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n/an/a 21n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM30033
PNG
(triazolothiadiazine, 27)
Show SMILES COc1ccc(cc1OC)C1=Nn2c(SC1)nnc2-c1ccccc1Cl |t:11|
Show InChI InChI=1S/C18H15ClN4O2S/c1-24-15-8-7-11(9-16(15)25-2)14-10-26-18-21-20-17(23(18)22-14)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3
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n/an/a 22n/an/an/an/a7.222



National Human Genome Research Institute



Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa...


Bioorg Med Chem Lett 19: 3686-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT
More data for this
Ligand-Target Pair
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