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Compile Data Set for Download or QSAR

Found 55 hits with Last Name = 'jung' and Initial = 'jy'   
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(3) dopamine receptor


(Homo sapiens (Human))
BDBM50206004
PNG
((R)-1-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxa...)
Show SMILES CCOc1ccccc1N1CCN(CCC[C@@H]2CC(=NO2)c2ccc(OC)c(OC)c2)CC1 |c:19|
Show InChI InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50206002
PNG
((R)-1-(bis(4-fluorophenyl)methyl)-4-(3-(3-(3,4-dim...)
Show SMILES COc1ccc(cc1OC)C1=NO[C@H](CCCN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)C1 |t:11|
Show InChI InChI=1S/C31H35F2N3O3/c1-37-29-14-9-24(20-30(29)38-2)28-21-27(39-34-28)4-3-15-35-16-18-36(19-17-35)31(22-5-10-25(32)11-6-22)23-7-12-26(33)13-8-23/h5-14,20,27,31H,3-4,15-19,21H2,1-2H3/t27-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
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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3.30n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50206003
PNG
((S)-1-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxa...)
Show SMILES CCOc1ccccc1N1CCN(CCC[C@H]2CC(=NO2)c2ccc(OC)c(OC)c2)CC1 |c:19|
Show InChI InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
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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6.40n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50206005
PNG
((S)-1-(bis(4-fluorophenyl)methyl)-4-(3-(3-(3,4-dim...)
Show SMILES COc1ccc(cc1OC)C1=NO[C@@H](CCCN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)C1 |t:11|
Show InChI InChI=1S/C31H35F2N3O3/c1-37-29-14-9-24(20-30(29)38-2)28-21-27(39-34-28)4-3-15-35-16-18-36(19-17-35)31(22-5-10-25(32)11-6-22)23-7-12-26(33)13-8-23/h5-14,20,27,31H,3-4,15-19,21H2,1-2H3/t27-/m0/s1
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20n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50206004
PNG
((R)-1-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxa...)
Show SMILES CCOc1ccccc1N1CCN(CCC[C@@H]2CC(=NO2)c2ccc(OC)c(OC)c2)CC1 |c:19|
Show InChI InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m1/s1
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46n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50206003
PNG
((S)-1-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxa...)
Show SMILES CCOc1ccccc1N1CCN(CCC[C@H]2CC(=NO2)c2ccc(OC)c(OC)c2)CC1 |c:19|
Show InChI InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m0/s1
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70n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50206002
PNG
((R)-1-(bis(4-fluorophenyl)methyl)-4-(3-(3-(3,4-dim...)
Show SMILES COc1ccc(cc1OC)C1=NO[C@H](CCCN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)C1 |t:11|
Show InChI InChI=1S/C31H35F2N3O3/c1-37-29-14-9-24(20-30(29)38-2)28-21-27(39-34-28)4-3-15-35-16-18-36(19-17-35)31(22-5-10-25(32)11-6-22)23-7-12-26(33)13-8-23/h5-14,20,27,31H,3-4,15-19,21H2,1-2H3/t27-/m1/s1
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80n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(4) 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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103n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50206003
PNG
((S)-1-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxa...)
Show SMILES CCOc1ccccc1N1CCN(CCC[C@H]2CC(=NO2)c2ccc(OC)c(OC)c2)CC1 |c:19|
Show InChI InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m0/s1
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225n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50206005
PNG
((S)-1-(bis(4-fluorophenyl)methyl)-4-(3-(3-(3,4-dim...)
Show SMILES COc1ccc(cc1OC)C1=NO[C@@H](CCCN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)C1 |t:11|
Show InChI InChI=1S/C31H35F2N3O3/c1-37-29-14-9-24(20-30(29)38-2)28-21-27(39-34-28)4-3-15-35-16-18-36(19-17-35)31(22-5-10-25(32)11-6-22)23-7-12-26(33)13-8-23/h5-14,20,27,31H,3-4,15-19,21H2,1-2H3/t27-/m0/s1
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400n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50206002
PNG
((R)-1-(bis(4-fluorophenyl)methyl)-4-(3-(3-(3,4-dim...)
Show SMILES COc1ccc(cc1OC)C1=NO[C@H](CCCN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)C1 |t:11|
Show InChI InChI=1S/C31H35F2N3O3/c1-37-29-14-9-24(20-30(29)38-2)28-21-27(39-34-28)4-3-15-35-16-18-36(19-17-35)31(22-5-10-25(32)11-6-22)23-7-12-26(33)13-8-23/h5-14,20,27,31H,3-4,15-19,21H2,1-2H3/t27-/m1/s1
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426n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50206005
PNG
((S)-1-(bis(4-fluorophenyl)methyl)-4-(3-(3-(3,4-dim...)
Show SMILES COc1ccc(cc1OC)C1=NO[C@@H](CCCN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)C1 |t:11|
Show InChI InChI=1S/C31H35F2N3O3/c1-37-29-14-9-24(20-30(29)38-2)28-21-27(39-34-28)4-3-15-35-16-18-36(19-17-35)31(22-5-10-25(32)11-6-22)23-7-12-26(33)13-8-23/h5-14,20,27,31H,3-4,15-19,21H2,1-2H3/t27-/m0/s1
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483n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50206004
PNG
((R)-1-(3-(3-(3,4-dimethoxyphenyl)-4,5-dihydroisoxa...)
Show SMILES CCOc1ccccc1N1CCN(CCC[C@@H]2CC(=NO2)c2ccc(OC)c(OC)c2)CC1 |c:19|
Show InChI InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m1/s1
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507n/an/an/an/an/an/an/an/a



Sungshin Women's University

Curated by ChEMBL


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


Eur J Med Chem 42: 1044-8 (2007)


Article DOI: 10.1016/j.ejmech.2006.12.030
BindingDB Entry DOI: 10.7270/Q2JD4WG8
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624845
PNG
(US20230322706, Example 29)
Show SMILES CCOc1cccnc1Oc1cccc(c1)-c1cncc(NC(=O)C(C)(C)c2ccc(CC(C)(C)C(O)=O)cc2)n1
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n/an/a 6.70n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624843
PNG
(US20230322706, Example 27 | US20230322706, Example...)
Show SMILES CCOc1cccnc1Oc1cccc(c1)-c1cncc(NC(=O)Cc2ccc(CC(C)(C)C(O)=O)cc2)n1
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n/an/a 7.40n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624819
PNG
(US20230322706, Example 5)
Show SMILES CCOc1ccccc1Oc1cncc(c1)-c1cncc(NC(=O)CCc2ccc(cc2)C(C)(C)C(=O)OC)n1
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n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624829
PNG
(US20230322706, Example 15)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)Cc2ccc(CC(C)(C)C(O)=O)cc2)n1
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624824
PNG
(US20230322706, Example 10)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)CCc2ccccc2)n1
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n/an/a 19n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624841
PNG
(US20230322706, Example 26)
Show SMILES CCOc1cccnc1Oc1cccc(c1)-c1cncc(NC(=O)CCc2ccc(cc2)C(C)(C)C(O)=O)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624830
PNG
(US20230322706, Example 16)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)CCc2ccc(cc2)C(C)(C)C(O)=O)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624832
PNG
(US20230322706, Example 18)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)C(C)(C)c2ccc(CC(C)(C)C(O)=O)cc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624812
PNG
(US20230322706, Example 2)
Show SMILES CCOc1ccccc1Oc1cncc(c1)-c1cncc(NC(=O)Cc2ccc(CC(=O)OC)cc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624811
PNG
(US20230322706, Example 1)
Show SMILES CCOc1ccccc1Oc1cncc(c1)-c1cncc(NC(=O)OCc2ccccc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624821
PNG
(US20230322706, Example 7)
Show SMILES CCOc1ccccc1Oc1cncc(c1)-c1cncc(NC(=O)Cc2ccc(CC(C)(C)C(O)=O)cc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624838
PNG
(US20230322706, Example 23)
Show SMILES CCOc1ccccc1Oc1cccc(n1)-c1cncc(NC(=O)Cc2ccc(CC(C)(C)C(O)=O)cc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624848
PNG
(US20230322706, Example 32)
Show SMILES CCOc1cccnc1Oc1cccc(c1)-c1cncc(Nc2cccc(n2)-c2cccc(CC(C)(C)C(O)=O)c2)n1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624820
PNG
(US20230322706, Example 6)
Show SMILES CCOC(=O)C(F)(F)c1ccc(CC(=O)Nc2cncc(n2)-c2cncc(Oc3ccccc3OCC)c2)cc1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624823
PNG
(US20230322706, Example 9)
Show SMILES CCOC(=O)C(F)(F)c1ccc(CC(O)=O)cc1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624826
PNG
(US20230322706, Example 12)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)CCc2ccc(CC(O)=O)cc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624844
PNG
(US20230322706, Example 28)
Show SMILES CCOc1cccnc1Oc1cccc(c1)-c1cncc(NC(=O)CCc2ccc(OC(C)(C)C(O)=O)cc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624831
PNG
(US20230322706, Example 17)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)\C=C\c2ccc(cc2)C(C)(C)C(O)=O)n1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624843
PNG
(US20230322706, Example 27 | US20230322706, Example...)
Show SMILES CCOc1cccnc1Oc1cccc(c1)-c1cncc(NC(=O)Cc2ccc(CC(C)(C)C(O)=O)cc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624818
PNG
(US20230322706, Example 4)
Show SMILES CCOc1ccccc1Oc1cncc(c1)-c1cncc(NC(=O)CCc2ccc(CC(O)=O)cc2)n1
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Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624827
PNG
(US20230322706, Example 13)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)CCc2ccc(OC(C)(C)C(O)=O)cc2)n1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624825
PNG
(US20230322706, Example 11)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)Cc2ccc(CC(O)=O)cc2)n1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624833
PNG
(US20230322706, Example 19)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)n1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624840
PNG
(US20230322706, Example 25)
Show SMILES CCOc1ccccc1Oc1cccc(n1)-c1cncc(Nc2cccc(n2)-c2cccc(CC(C)(C)C(O)=O)c2)n1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624835
PNG
(US20230322706, Example 21)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(Nc2nccc(OC3CCC(CC3)C(O)=O)n2)n1 |(-8,-12.32,;-8,-13.86,;-6.67,-14.63,;-6.67,-16.17,;-8,-16.94,;-8,-18.48,;-6.67,-19.25,;-5.33,-18.48,;-5.33,-16.94,;-4,-16.17,;-2.67,-16.94,;-2.67,-18.48,;-1.33,-19.25,;,-18.48,;,-16.94,;-1.33,-16.17,;1.33,-16.17,;1.33,-14.63,;2.67,-13.86,;4,-14.63,;4,-16.17,;5.33,-16.94,;6.67,-16.17,;6.67,-14.63,;8,-13.86,;9.34,-14.63,;9.34,-16.17,;10.67,-16.94,;12,-16.17,;12,-14.63,;13.34,-13.86,;14.67,-14.63,;14.67,-16.17,;13.34,-16.94,;16,-13.86,;17.34,-14.63,;16,-12.32,;8,-16.94,;2.67,-16.94,)|
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624822
PNG
(US20230322706, Example 8)
Show SMILES CCOc1ccccc1Oc1cncc(c1)-c1cncc(Nc2nccc(n2)N2CCC[C@H](C2)C(O)=O)n1 |r|
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624836
PNG
(US20230322706, Example 22)
Show SMILES CCOc1ccccc1Oc1cccc(n1)-c1cncc(NC(=O)CCc2ccccc2)n1
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More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50137103
PNG
(1-(7-Acetylamino-5,8-dioxo-5,8-dihydro-quinolin-2-...)
Show SMILES CC(=O)NC1=CC(=O)c2ccc(nc2C1=O)-c1[nH]c(cc2c3ccccc3nc12)C(=O)OCCOP(O)(O)=O |t:4|
Show InChI InChI=1S/C25H19N4O9P/c1-12(30)26-18-11-20(31)14-6-7-17(28-22(14)24(18)32)23-21-15(13-4-2-3-5-16(13)27-21)10-19(29-23)25(33)37-8-9-38-39(34,35)36/h2-7,10-11,29H,8-9H2,1H3,(H,26,30)(H2,34,35,36)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Ball State University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-reverse transcriptase (HIV-RT)


J Med Chem 46: 5773-80 (2003)


Article DOI: 10.1021/jm0304414
BindingDB Entry DOI: 10.7270/Q2QC02WD
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624828
PNG
(US20230322706, Example 14)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(NC(=O)Cc2ccc(cc2)C(F)(F)C(O)=O)n1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624814
PNG
(US20230322706, Example 3)
Show SMILES CCOc1ccccc1Oc1cncc(c1)-c1cncc(NC(=O)Cc2ccc(CC(O)=O)cc2)n1
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624849
PNG
(US20230322706, Example 33)
Show SMILES CCOc1cccnc1Oc1cccc(c1)-c1cncc(Nc2nccc(O[C@H]3CC[C@@H](CC3)C(O)=O)n2)n1 |r,wU:28.29,wD:31.36,(-12.67,3.47,;-12.67,1.93,;-11.34,1.16,;-11.34,-.38,;-12.67,-1.15,;-12.67,-2.69,;-11.34,-3.46,;-10,-2.69,;-10,-1.15,;-8.67,-.38,;-7.34,-1.15,;-7.34,-2.69,;-6,-3.46,;-4.67,-2.69,;-4.67,-1.15,;-6,-.38,;-3.33,-.38,;-3.33,1.16,;-2,1.93,;-.67,1.16,;-.67,-.38,;.67,-1.15,;2,-.38,;2,1.16,;3.33,1.93,;4.67,1.16,;4.67,-.38,;6,-1.15,;7.34,-.38,;7.34,1.16,;8.67,1.93,;10,1.16,;10,-.38,;8.67,-1.15,;11.34,1.93,;12.67,1.16,;11.34,3.47,;3.33,-1.15,;-2,-1.15,)|
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More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624834
PNG
(US20230322706, Example 20)
Show SMILES CCOc1ccccc1Oc1cccc(c1)-c1cncc(Nc2nccc(n2)-c2ccc(CC(O)=O)cc2)n1
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More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50137100
PNG
(1-(7-Butyrylamino-5,8-dioxo-5,8-dihydro-quinolin-2...)
Show SMILES CCCCOC(=O)c1cc2c3ccccc3[nH]c2c(n1)-c1ccc2C(=O)C=C(NC(=O)CCC)C(=O)c2n1 |t:29|
Show InChI InChI=1S/C29H26N4O5/c1-3-5-13-38-29(37)22-14-18-16-9-6-7-10-19(16)31-25(18)27(33-22)20-12-11-17-23(34)15-21(28(36)26(17)32-20)30-24(35)8-4-2/h6-7,9-12,14-15,31H,3-5,8,13H2,1-2H3,(H,30,35)
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n/an/a 5.80E+3n/an/an/an/an/an/a



Ball State University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-reverse transcriptase (HIV-RT)


J Med Chem 46: 5773-80 (2003)


Article DOI: 10.1021/jm0304414
BindingDB Entry DOI: 10.7270/Q2QC02WD
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50137099
PNG
(1-(7-Formylamino-5,8-dioxo-5,8-dihydro-quinolin-2-...)
Show SMILES CCCCCCCCOC(=O)c1cc2c3ccccc3[nH]c2c(n1)-c1ccc2C(=O)C=C(NC=O)C(=O)c2n1 |t:33|
Show InChI InChI=1S/C30H28N4O5/c1-2-3-4-5-6-9-14-39-30(38)24-15-20-18-10-7-8-11-21(18)32-26(20)28(34-24)22-13-12-19-25(36)16-23(31-17-35)29(37)27(19)33-22/h7-8,10-13,15-17,32H,2-6,9,14H2,1H3,(H,31,35)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Ball State University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-reverse transcriptase (HIV-RT)


J Med Chem 46: 5773-80 (2003)


Article DOI: 10.1021/jm0304414
BindingDB Entry DOI: 10.7270/Q2QC02WD
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 2


(Homo sapiens (Human))
BDBM624839
PNG
(US20230322706, Example 24)
Show SMILES CCOc1ccccc1Oc1cccc(n1)-c1cncc(Nc2nccc(n2)N2CCC[C@H](C2)C(O)=O)n1 |r|
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Ligand-Target Pair
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