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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 8179   
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))
BDBM84637
PNG
(CAS_85760-74-3 | CHEMBL240773 | NSC_54562 | QUINPI...)
Show SMILES CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12 |r|
Show InChI InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1
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n/an/a 462n/an/an/an/an/a37



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM235773
PNG
(US9359372, DC037008)
Show SMILES COc1ccc(OC)c2CN3CCc4cc(OC)c(OC)cc4[C@@H]3Cc12 |r|
Show InChI InChI=1/C21H25NO4/c1-23-18-5-6-19(24-2)16-12-22-8-7-13-9-20(25-3)21(26-4)11-14(13)17(22)10-15(16)18/h5-6,9,11,17H,7-8,10,12H2,1-4H3/t17-/s2
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n/an/an/an/a 4.03E+3n/an/an/a37



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM235777
PNG
(US9359372, DC037013 | US9359372, DC037034)
Show SMILES COc1ccc(OC)c2CN3CCc4cc5OCOc5cc4[C@@H]3Cc12 |r|
Show InChI InChI=1/C20H21NO4/c1-22-17-3-4-18(23-2)15-10-21-6-5-12-7-19-20(25-11-24-19)9-13(12)16(21)8-14(15)17/h3-4,7,9,16H,5-6,8,10-11H2,1-2H3/t16-/s2
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n/an/an/an/a 9.74E+3n/an/an/a37



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM60961
PNG
(US9359372, DC037018)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4CC3c2cc1OC
Show InChI InChI=1/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3
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n/an/an/an/a 1.56E+4n/an/an/a37



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM235774
PNG
(US9359372, DC037024)
Show SMILES COc1cc2CC3N(CCc4cc(O)c(O)cc34)Cc2cc1OC
Show InChI InChI=1/C19H21NO4/c1-23-18-7-12-5-15-14-9-17(22)16(21)6-11(14)3-4-20(15)10-13(12)8-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3
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n/an/an/an/a 591n/an/an/a37



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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US Patent
n/an/an/an/a 1.40n/an/an/a37



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM235768
PNG
(US9359372, DC037003)
Show SMILES COc1ccc(OC)c2CN3CCc4cc(OC)c(OC)cc4C3Cc12
Show InChI InChI=1/C21H25NO4/c1-23-18-5-6-19(24-2)16-12-22-8-7-13-9-20(25-3)21(26-4)11-14(13)17(22)10-15(16)18/h5-6,9,11,17H,7-8,10,12H2,1-4H3
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n/an/an/an/a 3.30E+3n/an/an/a37



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50387560
PNG
(CHEMBL2057451 | US9359372, DC037017)
Show SMILES COc1cc2CCN3Cc4c(C)cc(C)cc4C[C@H]3c2cc1OC |r|
Show InChI InChI=1S/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3/t19-/m0/s1
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n/an/an/an/a 1.62E+4n/an/an/a37



SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

US Patent


Assay Description
Each medicament was dissolved in serum-free F12 culture medium containing 100 μM of IBMX. CHO cells which can stably express D2 receptor were pre-...


US Patent US9359372 (2016)


BindingDB Entry DOI: 10.7270/Q2736PSP
More data for this
Ligand-Target Pair