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Compile Data Set for Download or QSAR

Found 51 hits with Last Name = 'shibata' 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
Renin


(Homo sapiens (Human))
BDBM50289727
PNG
(4-Hydroxy-piperidine-1-carboxylic acid ((S)-1-{[(S...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1
Show InChI InChI=1S/C36H56N6O6/c1-24(2)32(44)21-33(45)29(18-25-10-6-4-7-11-25)39-34(46)31(20-27-22-37-23-38-27)41(3)35(47)30(19-26-12-8-5-9-13-26)40-36(48)42-16-14-28(43)15-17-42/h5,8-9,12-13,22-25,28-33,43-45H,4,6-7,10-11,14-21H2,1-3H3,(H,37,38)(H,39,46)(H,40,48)/t29-,30-,31-,32-,33-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421186
PNG
(CHEMBL2086800)
Show SMILES COc1c(C(=O)NCCN2CCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C28H30N4O4/c1-30-24-20-12-6-7-13-21(20)32(18-22(33)19-10-4-3-5-11-19)28(35)23(24)26(36-2)25(30)27(34)29-14-17-31-15-8-9-16-31/h3-7,10-13H,8-9,14-18H2,1-2H3,(H,29,34)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401324
PNG
(CHEMBL2205229)
Show SMILES CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OCC(F)F)c2c(=O)n1CC(=O)c1ccccc1
Show InChI InChI=1S/C28H32F2N4O6/c1-3-19-13-20-24(28(39)34(19)14-21(36)17-7-5-4-6-8-17)26(40-16-22(29)30)25(32(20)2)27(38)31-18-9-11-33(12-10-18)23(37)15-35/h4-8,13,18,22,35H,3,9-12,14-16H2,1-2H3,(H,31,38)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401323
PNG
(CHEMBL2205230)
Show SMILES CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OCC(F)(F)F)c2c(=O)n1CC(=O)c1ccccc1
Show InChI InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401328
PNG
(CHEMBL2087239)
Show SMILES COc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C29H30N4O6/c1-31-25-20-10-6-7-11-21(20)33(16-22(35)18-8-4-3-5-9-18)29(38)24(25)27(39-2)26(31)28(37)30-19-12-14-32(15-13-19)23(36)17-34/h3-11,19,34H,12-17H2,1-2H3,(H,30,37)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401328
PNG
(CHEMBL2087239)
Show SMILES COc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C29H30N4O6/c1-31-25-20-10-6-7-11-21(20)33(16-22(35)18-8-4-3-5-9-18)29(38)24(25)27(39-2)26(31)28(37)30-19-12-14-32(15-13-19)23(36)17-34/h3-11,19,34H,12-17H2,1-2H3,(H,30,37)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401325
PNG
(CHEMBL2205228)
Show SMILES CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OCCF)c2c(=O)n1CC(=O)c1ccccc1
Show InChI InChI=1S/C28H33FN4O6/c1-3-20-15-21-24(28(38)33(20)16-22(35)18-7-5-4-6-8-18)26(39-14-11-29)25(31(21)2)27(37)30-19-9-12-32(13-10-19)23(36)17-34/h4-8,15,19,34H,3,9-14,16-17H2,1-2H3,(H,30,37)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421184
PNG
(CHEMBL2086798)
Show SMILES COc1c(sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21)C(=O)NCCN1CCCC1
Show InChI InChI=1S/C27H27N3O4S/c1-34-23-22-24(35-25(23)26(32)28-13-16-29-14-7-8-15-29)19-11-5-6-12-20(19)30(27(22)33)17-21(31)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3,(H,28,32)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401329
PNG
(CHEMBL2205225)
Show SMILES CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OC)c2c(=O)n1CC(=O)c1ccccc1
Show InChI InChI=1S/C27H32N4O6/c1-4-19-14-20-23(27(36)31(19)15-21(33)17-8-6-5-7-9-17)25(37-3)24(29(20)2)26(35)28-18-10-12-30(13-11-18)22(34)16-32/h5-9,14,18,32H,4,10-13,15-16H2,1-3H3,(H,28,35)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421190
PNG
(CHEMBL2086805)
Show SMILES COc1c(C(=O)NC2CCN(CCO)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C29H32N4O5/c1-31-25-21-10-6-7-11-22(21)33(18-23(35)19-8-4-3-5-9-19)29(37)24(25)27(38-2)26(31)28(36)30-20-12-14-32(15-13-20)16-17-34/h3-11,20,34H,12-18H2,1-2H3,(H,30,36)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401326
PNG
(CHEMBL2205227)
Show SMILES CCOc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12
Show InChI InChI=1S/C28H34N4O6/c1-4-20-15-21-24(28(37)32(20)16-22(34)18-9-7-6-8-10-18)26(38-5-2)25(30(21)3)27(36)29-19-11-13-31(14-12-19)23(35)17-33/h6-10,15,19,33H,4-5,11-14,16-17H2,1-3H3,(H,29,36)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421187
PNG
(CHEMBL2086801)
Show SMILES CCOc1c(C(=O)NCCN2CCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C29H32N4O4/c1-3-37-27-24-25(31(2)26(27)28(35)30-15-18-32-16-9-10-17-32)21-13-7-8-14-22(21)33(29(24)36)19-23(34)20-11-5-4-6-12-20/h4-8,11-14H,3,9-10,15-19H2,1-2H3,(H,30,35)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421193
PNG
(CHEMBL2086802)
Show SMILES COc1c(C(=O)NCCN2CCCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C29H32N4O4/c1-31-25-21-13-7-8-14-22(21)33(19-23(34)20-11-5-3-6-12-20)29(36)24(25)27(37-2)26(31)28(35)30-15-18-32-16-9-4-10-17-32/h3,5-8,11-14H,4,9-10,15-19H2,1-2H3,(H,30,35)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289726
PNG
(1H-Benzoimidazole-2-carboxylic acid [(S)-1-((1S,2S...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C28H40N6O4/c1-17(2)24(35)14-25(36)22(12-18-8-4-3-5-9-18)33-27(37)23(13-19-15-29-16-30-19)34-28(38)26-31-20-10-6-7-11-21(20)32-26/h6-7,10-11,15-18,22-25,35-36H,3-5,8-9,12-14H2,1-2H3,(H,29,30)(H,31,32)(H,33,37)(H,34,38)/t22-,23-,24-,25-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401330
PNG
(CHEMBL2205224)
Show SMILES COc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2cc(C)n(CC(=O)c3ccccc3)c(=O)c12
Show InChI InChI=1S/C26H30N4O6/c1-16-13-19-22(26(35)30(16)14-20(32)17-7-5-4-6-8-17)24(36-3)23(28(19)2)25(34)27-18-9-11-29(12-10-18)21(33)15-31/h4-8,13,18,31H,9-12,14-15H2,1-3H3,(H,27,34)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421189
PNG
(CHEMBL2086804)
Show SMILES COc1c(C(=O)NC2CCNCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C27H28N4O4/c1-30-23-19-10-6-7-11-20(19)31(16-21(32)17-8-4-3-5-9-17)27(34)22(23)25(35-2)24(30)26(33)29-18-12-14-28-15-13-18/h3-11,18,28H,12-16H2,1-2H3,(H,29,33)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421188
PNG
(CHEMBL2086803)
Show SMILES COc1c(C(=O)NCCN2CCOCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
Show InChI InChI=1S/C28H30N4O5/c1-30-24-20-10-6-7-11-21(20)32(18-22(33)19-8-4-3-5-9-19)28(35)23(24)26(36-2)25(30)27(34)29-12-13-31-14-16-37-17-15-31/h3-11H,12-18H2,1-2H3,(H,29,34)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289714
PNG
(1H-Indole-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-c...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C29H41N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,13,16-19,23,25-27,32,35-36H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,25-,26-,27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect of the compound was evaluated for plasma renin activity (PRA) of marmoset plasma renin, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289714
PNG
(1H-Indole-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-c...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C29H41N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,13,16-19,23,25-27,32,35-36H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,25-,26-,27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289716
PNG
(5-Fluoro-1H-indole-2-carboxylic acid [(S)-1-((1S,2...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C29H40FN5O4/c1-17(2)26(36)14-27(37)23(10-18-6-4-3-5-7-18)34-29(39)25(13-21-15-31-16-32-21)35-28(38)24-12-19-11-20(30)8-9-22(19)33-24/h8-9,11-12,15-18,23,25-27,33,36-37H,3-7,10,13-14H2,1-2H3,(H,31,32)(H,34,39)(H,35,38)/t23-,25-,26-,27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289724
PNG
(1-Oxo-1,2-dihydro-isoquinoline-3-carboxylic acid [...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C30H41N5O5/c1-18(2)26(36)15-27(37)23(12-19-8-4-3-5-9-19)33-30(40)25(14-21-16-31-17-32-21)35-29(39)24-13-20-10-6-7-11-22(20)28(38)34-24/h6-7,10-11,13,16-19,23,25-27,36-37H,3-5,8-9,12,14-15H2,1-2H3,(H,31,32)(H,33,40)(H,34,38)(H,35,39)/t23-,25-,26-,27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289714
PNG
(1H-Indole-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-c...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C29H41N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,13,16-19,23,25-27,32,35-36H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,25-,26-,27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect of the compound was evaluated for plasma renin activity (PRA) of dog plasma renin, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401327
PNG
(CHEMBL2205226)
Show SMILES CCc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12
Show InChI InChI=1S/C28H34N4O5/c1-4-20-15-22-25(28(37)32(20)16-23(34)18-9-7-6-8-10-18)21(5-2)26(30(22)3)27(36)29-19-11-13-31(14-12-19)24(35)17-33/h6-10,15,19,33H,4-5,11-14,16-17H2,1-3H3,(H,29,36)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50401331
PNG
(CHEMBL2205231)
Show SMILES COc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2c3CCCCc3n(CC(=O)c3ccccc3)c(=O)c12
Show InChI InChI=1S/C29H34N4O6/c1-31-25-20-10-6-7-11-21(20)33(16-22(35)18-8-4-3-5-9-18)29(38)24(25)27(39-2)26(31)28(37)30-19-12-14-32(15-13-19)23(36)17-34/h3-5,8-9,19,34H,6-7,10-17H2,1-2H3,(H,30,37)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...


Bioorg Med Chem 20: 5507-17 (2012)


Article DOI: 10.1016/j.bmc.2012.07.034
BindingDB Entry DOI: 10.7270/Q2ZS2XP4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421191
PNG
(CHEMBL2086402)
Show SMILES CCC(=O)Cn1c2ccccc2c2n(C)c(C(=O)NC3CCN(CCO)CC3)c(OC)c2c1=O
Show InChI InChI=1S/C25H32N4O5/c1-4-17(31)15-29-19-8-6-5-7-18(19)21-20(25(29)33)23(34-3)22(27(21)2)24(32)26-16-9-11-28(12-10-16)13-14-30/h5-8,16,30H,4,9-15H2,1-3H3,(H,26,32)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289723
PNG
(Benzofuran-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C29H40N4O5/c1-18(2)24(34)15-25(35)22(12-19-8-4-3-5-9-19)32-28(36)23(14-21-16-30-17-31-21)33-29(37)27-13-20-10-6-7-11-26(20)38-27/h6-7,10-11,13,16-19,22-25,34-35H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,32,36)(H,33,37)/t22-,23-,24-,25-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421192
PNG
(CHEMBL2087240)
Show SMILES COc1c(C(=O)NC2CCN(CCO)CC2)n(C)c2c1c(=O)n(CCc1ccccc1)c1ccccc21
Show InChI InChI=1S/C29H34N4O4/c1-31-25-22-10-6-7-11-23(22)33(17-12-20-8-4-3-5-9-20)29(36)24(25)27(37-2)26(31)28(35)30-21-13-15-32(16-14-21)18-19-34/h3-11,21,34H,12-19H2,1-2H3,(H,30,35)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289720
PNG
(5-Chloro-1H-indole-2-carboxylic acid [(S)-1-((1S,2...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C29H40ClN5O4/c1-17(2)26(36)14-27(37)23(10-18-6-4-3-5-7-18)34-29(39)25(13-21-15-31-16-32-21)35-28(38)24-12-19-11-20(30)8-9-22(19)33-24/h8-9,11-12,15-18,23,25-27,33,36-37H,3-7,10,13-14H2,1-2H3,(H,31,32)(H,34,39)(H,35,38)/t23-,25-,26-,27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289722
PNG
(1-Acetyl-1H-indole-2-carboxylic acid [(S)-1-((1S,2...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2n1C(C)=O
Show InChI InChI=1S/C31H43N5O5/c1-19(2)28(38)16-29(39)24(13-21-9-5-4-6-10-21)34-30(40)25(15-23-17-32-18-33-23)35-31(41)27-14-22-11-7-8-12-26(22)36(27)20(3)37/h7-8,11-12,14,17-19,21,24-25,28-29,38-39H,4-6,9-10,13,15-16H2,1-3H3,(H,32,33)(H,34,40)(H,35,41)/t24-,25-,28-,29-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289721
PNG
((S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic a...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1
Show InChI InChI=1S/C30H45N5O4/c1-19(2)27(36)15-28(37)24(12-20-8-4-3-5-9-20)34-30(39)26(14-23-17-31-18-33-23)35-29(38)25-13-21-10-6-7-11-22(21)16-32-25/h6-7,10-11,17-20,24-28,32,36-37H,3-5,8-9,12-16H2,1-2H3,(H,31,33)(H,34,39)(H,35,38)/t24-,25-,26-,27-,28-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289718
PNG
(5-Hydroxy-1H-indole-2-carboxylic acid [(S)-1-((1S,...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(O)ccc2[nH]1
Show InChI InChI=1S/C29H41N5O5/c1-17(2)26(36)14-27(37)23(10-18-6-4-3-5-7-18)33-29(39)25(13-20-15-30-16-31-20)34-28(38)24-12-19-11-21(35)8-9-22(19)32-24/h8-9,11-12,15-18,23,25-27,32,35-37H,3-7,10,13-14H2,1-2H3,(H,30,31)(H,33,39)(H,34,38)/t23-,25-,26-,27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289725
PNG
(CHEMBL301306 | Isoquinoline-3-carboxylic acid [(S)...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2cn1
Show InChI InChI=1S/C30H41N5O4/c1-19(2)27(36)15-28(37)24(12-20-8-4-3-5-9-20)34-30(39)26(14-23-17-31-18-33-23)35-29(38)25-13-21-10-6-7-11-22(21)16-32-25/h6-7,10-11,13,16-20,24,26-28,36-37H,3-5,8-9,12,14-15H2,1-2H3,(H,31,33)(H,34,39)(H,35,38)/t24-,26-,27-,28-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289715
PNG
(1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid [(S)-1...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cccnc2[nH]1
Show InChI InChI=1S/C28H40N6O4/c1-17(2)24(35)14-25(36)21(11-18-7-4-3-5-8-18)33-28(38)23(13-20-15-29-16-31-20)34-27(37)22-12-19-9-6-10-30-26(19)32-22/h6,9-10,12,15-18,21,23-25,35-36H,3-5,7-8,11,13-14H2,1-2H3,(H,29,31)(H,30,32)(H,33,38)(H,34,37)/t21-,23-,24-,25-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289713
PNG
(2,3-Dihydro-1H-indole-2-carboxylic acid [(S)-1-((1...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1Cc2ccccc2N1
Show InChI InChI=1S/C29H43N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,16-19,23-27,32,35-36H,3-5,8-9,12-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,24?,25-,26-,27-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))
BDBM50421185
PNG
(CHEMBL2086799)
Show SMILES COc1c(oc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21)C(=O)NCCN1CCCC1
Show InChI InChI=1S/C27H27N3O5/c1-34-24-22-23(35-25(24)26(32)28-13-16-29-14-7-8-15-29)19-11-5-6-12-20(19)30(27(22)33)17-21(31)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3,(H,28,32)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...


Bioorg Med Chem 20: 5496-506 (2012)


Article DOI: 10.1016/j.bmc.2012.07.039
BindingDB Entry DOI: 10.7270/Q2N017TJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289719
PNG
(1H-Pyrrole-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc[nH]1
Show InChI InChI=1S/C25H39N5O4/c1-16(2)22(31)13-23(32)20(11-17-7-4-3-5-8-17)29-25(34)21(12-18-14-26-15-28-18)30-24(33)19-9-6-10-27-19/h6,9-10,14-17,20-23,27,31-32H,3-5,7-8,11-13H2,1-2H3,(H,26,28)(H,29,34)(H,30,33)/t20-,21-,22-,23-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50393794
PNG
(CHEMBL2159537)
Show SMILES Clc1cc(Cl)cc(CNCCCNC(=O)Nc2cccs2)c1
Show InChI InChI=1S/C15H17Cl2N3OS/c16-12-7-11(8-13(17)9-12)10-18-4-2-5-19-15(21)20-14-3-1-6-22-14/h1,3,6-9,18H,2,4-5,10H2,(H2,19,20,21)
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n/an/a 3.06E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289714
PNG
(1H-Indole-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-c...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C29H41N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,13,16-19,23,25-27,32,35-36H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,25-,26-,27-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50393798
PNG
(CHEMBL2159525)
Show SMILES Oc1ccccc1NC(=O)NCCCNCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C17H19Cl2N3O2/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17(24)22-15-4-1-2-5-16(15)23/h1-2,4-5,8-10,20,23H,3,6-7,11H2,(H2,21,22,24)
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n/an/a 3.72E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50393793
PNG
(CHEMBL2159527)
Show SMILES Fc1cccc(NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C17H18Cl2FN3O/c18-13-7-12(8-14(19)9-13)11-21-5-2-6-22-17(24)23-16-4-1-3-15(20)10-16/h1,3-4,7-10,21H,2,5-6,11H2,(H2,22,23,24)
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n/an/a 4.25E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50393797
PNG
(CHEMBL2159535)
Show SMILES Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccsc2)c1
Show InChI InChI=1S/C15H17Cl2N3OS/c16-12-6-11(7-13(17)8-12)9-18-3-1-4-19-15(21)20-14-2-5-22-10-14/h2,5-8,10,18H,1,3-4,9H2,(H2,19,20,21)
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n/an/a 4.35E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289713
PNG
(2,3-Dihydro-1H-indole-2-carboxylic acid [(S)-1-((1...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1Cc2ccccc2N1
Show InChI InChI=1S/C29H43N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,16-19,23-27,32,35-36H,3-5,8-9,12-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,24?,25-,26-,27-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect of the compound was evaluated for plasma renin activity (PRA) of monkey plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50393799
PNG
(CHEMBL2159526)
Show SMILES Oc1cccc(NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C17H19Cl2N3O2/c18-13-7-12(8-14(19)9-13)11-20-5-2-6-21-17(24)22-15-3-1-4-16(23)10-15/h1,3-4,7-10,20,23H,2,5-6,11H2,(H2,21,22,24)
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n/an/a 5.43E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50393800
PNG
(CHEMBL2159536)
Show SMILES COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccsc2)c1
Show InChI InChI=1S/C16H20ClN3O2S/c1-22-15-8-12(7-13(17)9-15)10-18-4-2-5-19-16(21)20-14-3-6-23-11-14/h3,6-9,11,18H,2,4-5,10H2,1H3,(H2,19,20,21)
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n/an/a 6.59E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50289717
PNG
(Benzo[b]thiophene-2-carboxylic acid [(S)-1-((1S,2S...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C29H40N4O4S/c1-18(2)24(34)15-25(35)22(12-19-8-4-3-5-9-19)32-28(36)23(14-21-16-30-17-31-21)33-29(37)27-13-20-10-6-7-11-26(20)38-27/h6-7,10-11,13,16-19,22-25,34-35H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,32,36)(H,33,37)/t22-,23-,24-,25-/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50393796
PNG
(CHEMBL2159513)
Show SMILES COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23)
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n/an/a 8.35E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50393795
PNG
(CHEMBL2159512)
Show SMILES Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-...


J Med Chem 55: 6342-51 (2012)


Article DOI: 10.1021/jm300303e
BindingDB Entry DOI: 10.7270/Q2SJ1MQH
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50289714
PNG
(1H-Indole-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-c...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C29H41N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,13,16-19,23,25-27,32,35-36H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,25-,26-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro renin inhibitory effect of the compound was evaluated for plasma renin activity (PRA) of rat plasma renin, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50289714
PNG
(1H-Indole-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-c...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C29H41N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,13,16-19,23,25-27,32,35-36H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,25-,26-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory effect of the compound was evaluated against pepsin, Expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50289714
PNG
(1H-Indole-2-carboxylic acid [(S)-1-((1S,2S,4S)-1-c...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C29H41N5O4/c1-18(2)26(35)15-27(36)23(12-19-8-4-3-5-9-19)33-29(38)25(14-21-16-30-17-31-21)34-28(37)24-13-20-10-6-7-11-22(20)32-24/h6-7,10-11,13,16-19,23,25-27,32,35-36H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,33,38)(H,34,37)/t23-,25-,26-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against ACE human, expressed as IC50


Bioorg Med Chem Lett 7: 1863-1868 (1997)


Article DOI: 10.1016/S0960-894X(97)00323-5
BindingDB Entry DOI: 10.7270/Q2K64J20
More data for this
Ligand-Target Pair
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