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Compile Data Set for Download or QSAR

Found 359 hits with Last Name = 'choi' and Initial = 'i'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284986
PNG
(CHEMBL55197 | [(R)-1-((S)-1-{(2R,3S)-3-[((S)-2-Ben...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C37H46N4O7/c1-24(2)31(40-36(44)46-22-27-16-10-6-11-17-27)34(42)38-21-30-33(48-30)29(20-26-14-8-5-9-15-26)39-35(43)32(25(3)4)41-37(45)47-23-28-18-12-7-13-19-28/h5-19,24-25,29-33H,20-23H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t29-,30-,31-,32+,33+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease


Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290520
PNG
(((R)-1-{(S)-1-[(2R,3S)-3-(2-tert-Butylsulfamoyl-et...)
Show SMILES CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C30H43N3O8S2/c1-29(2,3)33-43(38,39)18-17-24-25(41-24)23(19-21-13-9-7-10-14-21)31-27(34)26(30(4,5)42(6,36)37)32-28(35)40-20-22-15-11-8-12-16-22/h7-16,23-26,33H,17-20H2,1-6H3,(H,31,34)(H,32,35)/t23-,24-,25+,26+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290527
PNG
(CHEMBL86971 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-i...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C31H45N3O8S2/c1-7-34(22(2)3)44(39,40)19-18-26-27(42-26)25(20-23-14-10-8-11-15-23)32-29(35)28(31(4,5)43(6,37)38)33-30(36)41-21-24-16-12-9-13-17-24/h8-17,22,25-28H,7,18-21H2,1-6H3,(H,32,35)(H,33,36)/t25-,26-,27+,28+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM197
PNG
((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50009242
PNG
(CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112797
PNG
(1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccc(OC)c(OC)c2)CC1
Show InChI InChI=1S/C27H35N3O4/c1-4-33-25-11-6-5-10-24(25)30-17-15-29(16-18-30)14-8-7-9-22-20-23(28-34-22)21-12-13-26(31-2)27(19-21)32-3/h5-6,10-13,19-20H,4,7-9,14-18H2,1-3H3
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2.60n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290525
PNG
(CHEMBL92097 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-i...)
Show SMILES CCN(CC(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C32H47N3O8S2/c1-7-35(21-23(2)3)45(40,41)19-18-27-28(43-27)26(20-24-14-10-8-11-15-24)33-30(36)29(32(4,5)44(6,38)39)34-31(37)42-22-25-16-12-9-13-17-25/h8-17,23,26-29H,7,18-22H2,1-6H3,(H,33,36)(H,34,37)/t26-,27-,28+,29+/m0/s1
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290523
PNG
(CHEMBL327222 | Thiophene-2-carboxylic acid [(R)-1-...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C28H41N3O7S3/c1-7-31(19(2)3)41(36,37)17-15-22-24(38-22)21(18-20-12-9-8-10-13-20)29-27(33)25(28(4,5)40(6,34)35)30-26(32)23-14-11-16-39-23/h8-14,16,19,21-22,24-25H,7,15,17-18H2,1-6H3,(H,29,33)(H,30,32)/t21-,22-,24+,25+/m0/s1
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290524
PNG
(CHEMBL404933 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Benzoy...)
Show SMILES CC(C)N(C(=O)c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C36H45N3O9S2/c1-25(2)39(34(41)28-19-13-8-14-20-28)50(45,46)22-21-30-31(48-30)29(23-26-15-9-6-10-16-26)37-33(40)32(36(3,4)49(5,43)44)38-35(42)47-24-27-17-11-7-12-18-27/h6-20,25,29-32H,21-24H2,1-5H3,(H,37,40)(H,38,42)/t29-,30-,31+,32+/m0/s1
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3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112787
PNG
(1-(2-Ethoxy-phenyl)-4-[4-(3-thiophen-2-yl-isoxazol...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2cccs2)CC1
Show InChI InChI=1S/C23H29N3O2S/c1-2-27-22-10-4-3-9-21(22)26-15-13-25(14-16-26)12-6-5-8-19-18-20(24-28-19)23-11-7-17-29-23/h3-4,7,9-11,17-18H,2,5-6,8,12-16H2,1H3
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3.90n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284988
PNG
(CHEMBL52809 | [(S)-1-(1-{(2S,3R)-3-[(S)-1-((R)-2-B...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C38H48N4O7/c1-24(2)31(41-37(45)47-22-28-17-11-7-12-18-28)35(43)39-26(5)33-34(49-33)30(21-27-15-9-6-10-16-27)40-36(44)32(25(3)4)42-38(46)48-23-29-19-13-8-14-20-29/h6-20,24-26,30-34H,21-23H2,1-5H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)/t26?,30-,31-,32+,33-,34+/m0/s1
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease


Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290526
PNG
(CHEMBL328036 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-...)
Show SMILES CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C34H43N3O8S2/c1-5-37(27-19-13-8-14-20-27)47(42,43)22-21-29-30(45-29)28(23-25-15-9-6-10-16-25)35-32(38)31(34(2,3)46(4,40)41)36-33(39)44-24-26-17-11-7-12-18-26/h6-20,28-31H,5,21-24H2,1-4H3,(H,35,38)(H,36,39)/t28-,29-,30+,31+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112806
PNG
(1-(2-Methoxy-phenyl)-4-[4-(3-thiophen-2-yl-isoxazo...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc(no2)-c2cccs2)CC1
Show InChI InChI=1S/C22H27N3O2S/c1-26-21-9-3-2-8-20(21)25-14-12-24(13-15-25)11-5-4-7-18-17-19(23-27-18)22-10-6-16-28-22/h2-3,6,8-10,16-17H,4-5,7,11-15H2,1H3
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4.70n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290522
PNG
(CHEMBL313237 | Quinoline-2-carboxylic acid [(R)-1-...)
Show SMILES CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C36H42N4O7S2/c1-5-40(27-17-10-7-11-18-27)49(45,46)23-22-31-32(47-31)30(24-25-14-8-6-9-15-25)38-35(42)33(36(2,3)48(4,43)44)39-34(41)29-21-20-26-16-12-13-19-28(26)37-29/h6-21,30-33H,5,22-24H2,1-4H3,(H,38,42)(H,39,41)/t30-,31-,32+,33+/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112792
PNG
(1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(cc1OC)-c1cc(CCCCN2CCN(CC2)c2ccccc2OC)on1
Show InChI InChI=1S/C26H33N3O4/c1-30-24-10-5-4-9-23(24)29-16-14-28(15-17-29)13-7-6-8-21-19-22(27-33-21)20-11-12-25(31-2)26(18-20)32-3/h4-5,9-12,18-19H,6-8,13-17H2,1-3H3
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5.20n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112813
PNG
(1-(2-Methoxy-phenyl)-4-{4-[3-(3-nitro-phenyl)-isox...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc([n-][o+]2)-c2cccc(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C24H28N4O4/c1-31-24-11-3-2-10-23(24)27-15-13-26(14-16-27)12-5-4-9-21-18-22(25-32-21)19-7-6-8-20(17-19)28(29)30/h2-3,6-8,10-11,17-18H,4-5,9,12-16H2,1H3
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6n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112785
PNG
(1-{4-[3-(2,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(-c2cc(CCCCN3CCN(CC3)c3ccccc3OC)on2)c(OC)c1
Show InChI InChI=1S/C26H33N3O4/c1-30-20-11-12-22(26(19-20)32-3)23-18-21(33-27-23)8-6-7-13-28-14-16-29(17-15-28)24-9-4-5-10-25(24)31-2/h4-5,9-12,18-19H,6-8,13-17H2,1-3H3
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6.5n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290521
PNG
(CHEMBL89076 | Quinoline-2-carboxylic acid [(R)-1-(...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C33H44N4O7S2/c1-7-37(22(2)3)46(42,43)20-19-28-29(44-28)27(21-23-13-9-8-10-14-23)35-32(39)30(33(4,5)45(6,40)41)36-31(38)26-18-17-24-15-11-12-16-25(24)34-26/h8-18,22,27-30H,7,19-21H2,1-6H3,(H,35,39)(H,36,38)/t27-,28-,29+,30+/m0/s1
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112795
PNG
(1-(2-Ethoxy-phenyl)-4-[4-(3-phenyl-isoxazol-5-yl)-...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccccc2)CC1
Show InChI InChI=1S/C25H31N3O2/c1-2-29-25-14-7-6-13-24(25)28-18-16-27(17-19-28)15-9-8-12-22-20-23(26-30-22)21-10-4-3-5-11-21/h3-7,10-11,13-14,20H,2,8-9,12,15-19H2,1H3
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9n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112808
PNG
(1-(2-Methoxy-phenyl)-4-[4-(3-phenyl-isoxazol-5-yl)...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccccc2)CC1
Show InChI InChI=1S/C24H29N3O2/c1-28-24-13-6-5-12-23(24)27-17-15-26(16-18-27)14-8-7-11-21-19-22(25-29-21)20-9-3-2-4-10-20/h2-6,9-10,12-13,19H,7-8,11,14-18H2,1H3
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9.5n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112810
PNG
(1-(2-Fluoro-phenyl)-4-[4-(3-styryl-isoxazol-5-yl)-...)
Show SMILES Fc1ccccc1N1CCN(CCCCc2cc(\C=C\c3ccccc3)no2)CC1
Show InChI InChI=1S/C25H28FN3O/c26-24-11-4-5-12-25(24)29-18-16-28(17-19-29)15-7-6-10-23-20-22(27-30-23)14-13-21-8-2-1-3-9-21/h1-5,8-9,11-14,20H,6-7,10,15-19H2/b14-13+
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10n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284989
PNG
(CHEMBL300705 | {(R)-2-Methyl-1-[(S)-1-((2R,3S)-3-{...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C35H44N6O7/c1-22(2)29(40-34(44)46-20-25-14-8-10-16-36-25)32(42)38-19-28-31(48-28)27(18-24-12-6-5-7-13-24)39-33(43)30(23(3)4)41-35(45)47-21-26-15-9-11-17-37-26/h5-17,22-23,27-31H,18-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t27-,28-,29-,30+,31+/m0/s1
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease


Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112809
PNG
(1-{4-[3-(4-Fluoro-phenyl)-isoxazol-5-yl]-butyl}-4-...)
Show SMILES Fc1ccc(cc1)-c1cc(CCCCN2CCN(CC2)c2ccccc2)on1
Show InChI InChI=1S/C23H26FN3O/c24-20-11-9-19(10-12-20)23-18-22(28-25-23)8-4-5-13-26-14-16-27(17-15-26)21-6-2-1-3-7-21/h1-3,6-7,9-12,18H,4-5,8,13-17H2
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12n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50112787
PNG
(1-(2-Ethoxy-phenyl)-4-[4-(3-thiophen-2-yl-isoxazol...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2cccs2)CC1
Show InChI InChI=1S/C23H29N3O2S/c1-2-27-22-10-4-3-9-21(22)26-15-13-25(14-16-26)12-6-5-8-19-18-20(24-28-19)23-11-7-17-29-23/h3-4,7,9-11,17-18H,2,5-6,8,12-16H2,1H3
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12n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290528
PNG
(CHEMBL261900 | N*1*-{(S)-1-[(2R,3S)-3-(2-tert-Buty...)
Show SMILES CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C30H37N5O6S/c1-30(2,3)35-42(39,40)16-15-25-27(41-25)23(17-19-9-5-4-6-10-19)33-29(38)24(18-26(31)36)34-28(37)22-14-13-20-11-7-8-12-21(20)32-22/h4-14,23-25,27,35H,15-18H2,1-3H3,(H2,31,36)(H,33,38)(H,34,37)/t23-,24?,25-,27+/m0/s1
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13n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112794
PNG
(1-Phenyl-4-[4-(3-thiophen-2-yl-isoxazol-5-yl)-buty...)
Show SMILES C(CCc1cc(no1)-c1cccs1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C21H25N3OS/c1-2-7-18(8-3-1)24-14-12-23(13-15-24)11-5-4-9-19-17-20(22-25-19)21-10-6-16-26-21/h1-3,6-8,10,16-17H,4-5,9,11-15H2
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15n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112786
PNG
(1-Benzhydryl-4-[4-(3-phenyl-isoxazol-5-yl)-butyl]-...)
Show SMILES C(CCc1cc(no1)-c1ccccc1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H33N3O/c1-4-12-25(13-5-1)29-24-28(34-31-29)18-10-11-19-32-20-22-33(23-21-32)30(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,24,30H,10-11,18-23H2
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15n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112799
PNG
(1-(2-Methoxy-phenyl)-4-[4-(3-styryl-isoxazol-5-yl)...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc(\C=C\c3ccccc3)no2)CC1
Show InChI InChI=1S/C26H31N3O2/c1-30-26-13-6-5-12-25(26)29-19-17-28(18-20-29)16-8-7-11-24-21-23(27-31-24)15-14-22-9-3-2-4-10-22/h2-6,9-10,12-15,21H,7-8,11,16-20H2,1H3/b15-14+
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15n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112807
PNG
(1-{4-[3-(2,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(-c2cc(CCCCN3CCN(CC3)c3ccccc3)on2)c(OC)c1
Show InChI InChI=1S/C25H31N3O3/c1-29-21-11-12-23(25(19-21)30-2)24-18-22(31-26-24)10-6-7-13-27-14-16-28(17-15-27)20-8-4-3-5-9-20/h3-5,8-9,11-12,18-19H,6-7,10,13-17H2,1-2H3
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16n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112804
PNG
(1-Benzhydryl-4-{4-[3-(2,4-dimethoxy-phenyl)-isoxaz...)
Show SMILES COc1ccc(-c2cc(CCCCN3CCN(CC3)C(c3ccccc3)c3ccccc3)on2)c(OC)c1
Show InChI InChI=1S/C32H37N3O3/c1-36-27-16-17-29(31(24-27)37-2)30-23-28(38-33-30)15-9-10-18-34-19-21-35(22-20-34)32(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-14,16-17,23-24,32H,9-10,15,18-22H2,1-2H3
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16n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284984
PNG
((R)-3-Methyl-N-[(S)-1-((2R,3S)-3-{[(S)-3-methyl-2-...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C37H50N8O5/c1-24(2)31(42-36(48)44(5)22-27-16-10-12-18-38-27)34(46)40-21-30-33(50-30)29(20-26-14-8-7-9-15-26)41-35(47)32(25(3)4)43-37(49)45(6)23-28-17-11-13-19-39-28/h7-19,24-25,29-33H,20-23H2,1-6H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49)/t29-,30-,31-,32+,33+/m0/s1
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease


Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
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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18n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112812
PNG
(1-Phenyl-4-[4-(3-phenyl-isoxazol-5-yl)-butyl]-pipe...)
Show SMILES C(CCc1cc(no1)-c1ccccc1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C23H27N3O/c1-3-9-20(10-4-1)23-19-22(27-24-23)13-7-8-14-25-15-17-26(18-16-25)21-11-5-2-6-12-21/h1-6,9-12,19H,7-8,13-18H2
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18n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112788
PNG
(1-Benzhydryl-4-{4-[3-(3-nitro-phenyl)-isoxazol-5-y...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cc(CCCCN2CCN(CC2)C(c2ccccc2)c2ccccc2)[o+][n-]1
Show InChI InChI=1S/C30H32N4O3/c35-34(36)27-15-9-14-26(22-27)29-23-28(37-31-29)16-7-8-17-32-18-20-33(21-19-32)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,9-15,22-23,30H,7-8,16-21H2
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19n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112790
PNG
(1-(2-Ethoxy-phenyl)-4-{4-[3-(3-nitro-phenyl)-isoxa...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc([n-][o+]2)-c2cccc(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C25H30N4O4/c1-2-32-25-12-4-3-11-24(25)28-16-14-27(15-17-28)13-6-5-10-22-19-23(26-33-22)20-8-7-9-21(18-20)29(30)31/h3-4,7-9,11-12,18-19H,2,5-6,10,13-17H2,1H3
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19n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112805
PNG
(1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(cc1OC)-c1cc(CCCCN2CCN(CC2)c2ccccc2F)on1
Show InChI InChI=1S/C25H30FN3O3/c1-30-24-11-10-19(17-25(24)31-2)22-18-20(32-27-22)7-5-6-12-28-13-15-29(16-14-28)23-9-4-3-8-21(23)26/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3
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20n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112801
PNG
(1-Benzhydryl-4-{4-[3-(3,4-dimethoxy-phenyl)-isoxaz...)
Show SMILES COc1ccc(cc1OC)-c1cc(CCCCN2CCN(CC2)C(c2ccccc2)c2ccccc2)on1
Show InChI InChI=1S/C32H37N3O3/c1-36-30-17-16-27(23-31(30)37-2)29-24-28(38-33-29)15-9-10-18-34-19-21-35(22-20-34)32(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-8,11-14,16-17,23-24,32H,9-10,15,18-22H2,1-2H3
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20n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50112806
PNG
(1-(2-Methoxy-phenyl)-4-[4-(3-thiophen-2-yl-isoxazo...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc(no2)-c2cccs2)CC1
Show InChI InChI=1S/C22H27N3O2S/c1-26-21-9-3-2-8-20(21)25-14-12-24(13-15-25)11-5-4-7-18-17-19(23-27-18)22-10-6-16-28-22/h2-3,6,8-10,16-17H,4-5,7,11-15H2,1H3
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21n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112814
PNG
(1-{4-[3-(4-Fluoro-phenyl)-isoxazol-5-yl]-butyl}-4-...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C24H28FN3O2/c1-29-24-8-3-2-7-23(24)28-16-14-27(15-17-28)13-5-4-6-21-18-22(26-30-21)19-9-11-20(25)12-10-19/h2-3,7-12,18H,4-6,13-17H2,1H3
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23n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112793
PNG
(1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(cc1OC)-c1cc(CCCCN2CCN(CC2)c2ccccc2)on1
Show InChI InChI=1S/C25H31N3O3/c1-29-24-12-11-20(18-25(24)30-2)23-19-22(31-26-23)10-6-7-13-27-14-16-28(17-15-27)21-8-4-3-5-9-21/h3-5,8-9,11-12,18-19H,6-7,10,13-17H2,1-2H3
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24n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
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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25n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112802
PNG
(1-Phenyl-4-[4-(3-styryl-isoxazol-5-yl)-butyl]-pipe...)
Show SMILES C(CCc1cc(\C=C\c2ccccc2)no1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H29N3O/c1-3-9-22(10-4-1)14-15-23-21-25(29-26-23)13-7-8-16-27-17-19-28(20-18-27)24-11-5-2-6-12-24/h1-6,9-12,14-15,21H,7-8,13,16-20H2/b15-14+
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27n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50112797
PNG
(1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccc(OC)c(OC)c2)CC1
Show InChI InChI=1S/C27H35N3O4/c1-4-33-25-11-6-5-10-24(25)30-17-15-29(16-18-30)14-8-7-9-22-20-23(28-34-22)21-12-13-26(31-2)27(19-21)32-3/h5-6,10-13,19-20H,4,7-9,14-18H2,1-3H3
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28n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112800
PNG
(1-Benzhydryl-4-{4-[3-(4-fluoro-phenyl)-isoxazol-5-...)
Show SMILES Fc1ccc(cc1)-c1cc(CCCCN2CCN(CC2)C(c2ccccc2)c2ccccc2)on1
Show InChI InChI=1S/C30H32FN3O/c31-27-16-14-24(15-17-27)29-23-28(35-32-29)13-7-8-18-33-19-21-34(22-20-33)30(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-12,14-17,23,30H,7-8,13,18-22H2
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30n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50112814
PNG
(1-{4-[3-(4-Fluoro-phenyl)-isoxazol-5-yl]-butyl}-4-...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C24H28FN3O2/c1-29-24-8-3-2-7-23(24)28-16-14-27(15-17-28)13-5-4-6-21-18-22(26-30-21)19-9-11-20(25)12-10-19/h2-3,7-12,18H,4-6,13-17H2,1H3
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33n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50112795
PNG
(1-(2-Ethoxy-phenyl)-4-[4-(3-phenyl-isoxazol-5-yl)-...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccccc2)CC1
Show InChI InChI=1S/C25H31N3O2/c1-2-29-25-14-7-6-13-24(25)28-18-16-27(17-19-28)15-9-8-12-22-20-23(26-30-22)21-10-4-3-5-11-21/h3-7,10-11,13-14,20H,2,8-9,12,15-19H2,1H3
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34n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50112785
PNG
(1-{4-[3-(2,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(-c2cc(CCCCN3CCN(CC3)c3ccccc3OC)on2)c(OC)c1
Show InChI InChI=1S/C26H33N3O4/c1-30-20-11-12-22(26(19-20)32-3)23-18-21(33-27-23)8-6-7-13-28-14-16-29(17-15-28)24-9-4-5-10-25(24)31-2/h4-5,9-12,18-19H,6-8,13-17H2,1-3H3
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34n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112789
PNG
(1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(cc1OC)-c1cc(CCCCN2CCN(CC2)c2ccccc2C)on1
Show InChI InChI=1S/C26H33N3O3/c1-20-8-4-5-10-24(20)29-16-14-28(15-17-29)13-7-6-9-22-19-23(27-32-22)21-11-12-25(30-2)26(18-21)31-3/h4-5,8,10-12,18-19H,6-7,9,13-17H2,1-3H3
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38n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50112791
PNG
(1-Benzhydryl-4-[4-(3-styryl-isoxazol-5-yl)-butyl]-...)
Show SMILES C(CCc1cc(\C=C\c2ccccc2)no1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H35N3O/c1-4-12-27(13-5-1)19-20-30-26-31(36-33-30)18-10-11-21-34-22-24-35(25-23-34)32(28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,19-20,26,32H,10-11,18,21-25H2/b20-19+
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40n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(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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42n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
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