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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 512.6
BDBM107318
Wt: 498.5
BDBM107322
Wt: 526.5
BDBM107323
Wt: 482.5
BDBM107324
Wt: 470.5
BDBM107326
Wt: 498.5
BDBM107329
Wt: 510.5
BDBM107330
Wt: 522.5
BDBM107332
Wt: 524.6
BDBM107333
Wt: 496.5
BDBM107334
Wt: 512.5
BDBM107337
Wt: 530.5
BDBM107341
Wt: 512.5
BDBM107343
Wt: 511.5
BDBM107401
Wt: 512.5
BDBM47105
Displayed 1 to 15 (of 145 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   
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
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107318
PNG
(US8592431, 2)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CC(C)(C)C)c2nc(C)nn12
Show InChI InChI=1S/C29H32N6O3/c1-6-9-24-23(26(36)34(17-29(3,4)5)27-30-18(2)32-35(24)27)16-19-12-14-20(15-13-19)21-10-7-8-11-22(21)25-31-28(37)38-33-25/h7-8,10-15H,6,9,16-17H2,1-5H3,(H,31,33,37)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107330
PNG
(US8592431, 69)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CC2(C)CC2)c2nc(C)nn12
Show InChI InChI=1S/C29H30N6O3/c1-4-7-24-23(26(36)34(17-29(3)14-15-29)27-30-18(2)32-35(24)27)16-19-10-12-20(13-11-19)21-8-5-6-9-22(21)25-31-28(37)38-33-25/h5-6,8-13H,4,7,14-17H2,1-3H3,(H,31,33,37)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107334
PNG
(US8592431, 83)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCC2)c2nc(C)nn12
Show InChI InChI=1S/C28H28N6O3/c1-3-7-24-23(26(35)33(20-8-6-9-20)27-29-17(2)31-34(24)27)16-18-12-14-19(15-13-18)21-10-4-5-11-22(21)25-30-28(36)37-32-25/h4-5,10-15,20H,3,6-9,16H2,1-2H3,(H,30,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107329
PNG
(US8592431, 68)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C(C)CC)c2nc(C)nn12
Show InChI InChI=1S/C28H30N6O3/c1-5-9-24-23(26(35)33(17(3)6-2)27-29-18(4)31-34(24)27)16-19-12-14-20(15-13-19)21-10-7-8-11-22(21)25-30-28(36)37-32-25/h7-8,10-15,17H,5-6,9,16H2,1-4H3,(H,30,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107323
PNG
(US8592431, 10)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CC(=O)C(C)(C)C)c2ncnn12
Show InChI InChI=1S/C29H30N6O4/c1-5-8-23-22(26(37)34(16-24(36)29(2,3)4)27-30-17-31-35(23)27)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-32-28(38)39-33-25/h6-7,9-14,17H,5,8,15-16H2,1-4H3,(H,32,33,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107333
PNG
(US8592431, 78)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCCCC2)c2nc(C)nn12
Show InChI InChI=1S/C30H32N6O3/c1-3-9-26-25(28(37)35(22-10-5-4-6-11-22)29-31-19(2)33-36(26)29)18-20-14-16-21(17-15-20)23-12-7-8-13-24(23)27-32-30(38)39-34-27/h7-8,12-17,22H,3-6,9-11,18H2,1-2H3,(H,32,34,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107343
PNG
(US8592431, 121)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCCOC2)c2ncnn12
Show InChI InChI=1S/C28H28N6O4/c1-2-6-24-23(26(35)33(20-7-5-14-37-16-20)27-29-17-30-34(24)27)15-18-10-12-19(13-11-18)21-8-3-4-9-22(21)25-31-28(36)38-32-25/h3-4,8-13,17,20H,2,5-7,14-16H2,1H3,(H,31,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107341
PNG
(US8592431, 120)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOC2)c2nc(C)nn12
Show InChI InChI=1S/C28H27FN6O4/c1-3-6-24-22(26(36)34(19-11-12-38-15-19)27-30-16(2)32-35(24)27)13-18-10-9-17(14-23(18)29)20-7-4-5-8-21(20)25-31-28(37)39-33-25/h4-5,7-10,14,19H,3,6,11-13,15H2,1-2H3,(H,31,33,37)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107324
PNG
(US8592431, 21)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CC2CC2)c2ncnn12
Show InChI InChI=1S/C27H26N6O3/c1-2-5-23-22(25(34)32(15-18-8-9-18)26-28-16-29-33(23)26)14-17-10-12-19(13-11-17)20-6-3-4-7-21(20)24-30-27(35)36-31-24/h3-4,6-7,10-13,16,18H,2,5,8-9,14-15H2,1H3,(H,30,31,35)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107332
PNG
(US8592431, 74)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCCC=C2)c2nc(C)nn12
Show InChI InChI=1S/C30H30N6O3/c1-3-9-26-25(28(37)35(22-10-5-4-6-11-22)29-31-19(2)33-36(26)29)18-20-14-16-21(17-15-20)23-12-7-8-13-24(23)27-32-30(38)39-34-27/h5,7-8,10,12-17,22H,3-4,6,9,11,18H2,1-2H3,(H,32,34,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107322
PNG
(US8592431, 9)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CC(C)(C)C)c2ncnn12
Show InChI InChI=1S/C28H30N6O3/c1-5-8-23-22(25(35)33(16-28(2,3)4)26-29-17-30-34(23)26)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)24-31-27(36)37-32-24/h6-7,9-14,17H,5,8,15-16H2,1-4H3,(H,31,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107401
PNG
(US8592431, 269)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOCC2)c2ccnn12
Show InChI InChI=1S/C29H29N5O4/c1-2-5-25-24(28(35)33(21-13-16-37-17-14-21)26-12-15-30-34(25)26)18-19-8-10-20(11-9-19)22-6-3-4-7-23(22)27-31-29(36)38-32-27/h3-4,6-12,15,21H,2,5,13-14,16-18H2,1H3,(H,31,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107337
PNG
(US8592431, 109)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOCC2)c2ncnn12
Show InChI InChI=1S/C28H28N6O4/c1-2-5-24-23(26(35)33(20-12-14-37-15-13-20)27-29-17-30-34(24)27)16-18-8-10-19(11-9-18)21-6-3-4-7-22(21)25-31-28(36)38-32-25/h3-4,6-11,17,20H,2,5,12-16H2,1H3,(H,31,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM47105
PNG
(US8592431, 124)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2noc(=O)[nH]2)c(=O)n(C2CCCOC2)c2ncnn12
Show InChI InChI=1S/C28H28N6O4/c1-2-6-24-23(26(35)33(20-7-5-14-37-16-20)27-29-17-30-34(24)27)15-18-10-12-19(13-11-18)21-8-3-4-9-22(21)25-31-28(36)38-32-25/h3-4,8-13,17,20H,2,5-7,14-16H2,1H3,(H,31,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107343
PNG
(US8592431, 121)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCCOC2)c2ncnn12
Show InChI InChI=1S/C28H28N6O4/c1-2-6-24-23(26(35)33(20-7-5-14-37-16-20)27-29-17-30-34(24)27)15-18-10-12-19(13-11-18)21-8-3-4-9-22(21)25-31-28(36)38-32-25/h3-4,8-13,17,20H,2,5-7,14-16H2,1H3,(H,31,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107326
PNG
(US8592431, 29)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CCC)c2ncnn12
Show InChI InChI=1S/C26H26N6O3/c1-3-7-22-21(24(33)31(14-4-2)25-27-16-28-32(22)25)15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)23-29-26(34)35-30-23/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,29,30,34)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair