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Compile Data Set for Download or QSAR

Found 164 hits with Last Name = 'behnke' and Initial = 'ca'   
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))		BDBM50195783
PNG
(CHEMBL3907708)
Show SMILES COC(=O)[C@H]1CNC[C@H](C1)N(CC(C)C)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C |r|
Show InChI InChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18+/m1/s1
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n/an/a 0.0390n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human preprorenin expressed in human 293F cells using angiotensinogen as substrate preincubated for 10 mins followed by sub...

ACS Med Chem Lett 7: 933-938 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00251
BindingDB Entry DOI: 10.7270/Q2SF2Z3X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50195783
PNG
(CHEMBL3907708)
Show SMILES COC(=O)[C@H]1CNC[C@H](C1)N(CC(C)C)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C |r|
Show InChI InChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18+/m1/s1
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n/an/a 0.0390n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human preprorenin expressed in human 293F cells using angiotensinogen as substrate preincubated for 10 mins followed by sub...

ACS Med Chem Lett 7: 933-938 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00251
BindingDB Entry DOI: 10.7270/Q2SF2Z3X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273203
PNG
(CHEMBL4128929)
Show SMILES COCCCCn1c(ccc1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50273163
PNG
(CHEMBL4126136)
Show SMILES CCCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(C)(C)C |r|
Show InChI InChI=1S/C28H48N6O3/c1-7-8-9-10-30-24-23(18-31-27(32-24)28(4,5)6)26(36)34(19-20(2)3)22-15-21(16-29-17-22)25(35)33-11-13-37-14-12-33/h18,20-22,29H,7-17,19H2,1-6H3,(H,30,31,32)/t21-,22+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273198
PNG
(CHEMBL4130200)
Show SMILES COCCCCn1c(nc2ccccc12)C(=O)N(CC(C)C)[C@@H]1CNC[C@H](CO)C1 |r|
Show InChI InChI=1S/C23H36N4O3/c1-17(2)15-27(19-12-18(16-28)13-24-14-19)23(29)22-25-20-8-4-5-9-21(20)26(22)10-6-7-11-30-3/h4-5,8-9,17-19,24,28H,6-7,10-16H2,1-3H3/t18-,19+/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273198
PNG
(CHEMBL4130200)
Show SMILES COCCCCn1c(nc2ccccc12)C(=O)N(CC(C)C)[C@@H]1CNC[C@H](CO)C1 |r|
Show InChI InChI=1S/C23H36N4O3/c1-17(2)15-27(19-12-18(16-28)13-24-14-19)23(29)22-25-20-8-4-5-9-21(20)26(22)10-6-7-11-30-3/h4-5,8-9,17-19,24,28H,6-7,10-16H2,1-3H3/t18-,19+/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50195783
PNG
(CHEMBL3907708)
Show SMILES COC(=O)[C@H]1CNC[C@H](C1)N(CC(C)C)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C |r|
Show InChI InChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18+/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

ACS Med Chem Lett 7: 933-938 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00251
BindingDB Entry DOI: 10.7270/Q2SF2Z3X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50195783
PNG
(CHEMBL3907708)
Show SMILES COC(=O)[C@H]1CNC[C@H](C1)N(CC(C)C)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C |r|
Show InChI InChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18+/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

ACS Med Chem Lett 7: 933-938 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00251
BindingDB Entry DOI: 10.7270/Q2SF2Z3X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50195782
PNG
(CHEMBL3958809)
Show SMILES COCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(C)(C)C |r|
Show InChI InChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50273202
PNG
(CHEMBL4129081)
Show SMILES COCCCCc1c(nnn1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50273160
PNG
(IMARIKIREN)
Show SMILES COCCCCn1c(nc2ccccc12)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50426652
PNG
(CHEMBL2326178)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2ccc(F)cc2F)c1C
Show InChI InChI=1S/C19H19F2N5O2S/c1-11-12(2)28-24-17(11)23-18(27)25-5-7-26(8-6-25)19-22-16(10-29-19)14-4-3-13(20)9-15(14)21/h3-4,9-10H,5-8H2,1-2H3,(H,23,24,27)
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n/an/a 0.430n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50426652
PNG
(CHEMBL2326178)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2ccc(F)cc2F)c1C
Show InChI InChI=1S/C19H19F2N5O2S/c1-11-12(2)28-24-17(11)23-18(27)25-5-7-26(8-6-25)19-22-16(10-29-19)14-4-3-13(20)9-15(14)21/h3-4,9-10H,5-8H2,1-2H3,(H,23,24,27)
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n/an/a 0.460n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH after 30 mins

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50195224
PNG
(CHEMBL3916240)
Show SMILES Cl.Cl.CC(C)CN([C@H]1CCCNC1)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C |r|
Show InChI InChI=1S/C23H35N5O2.2ClH/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18;;/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27);2*1H/t17-;;/m0../s1
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n/an/a 0.580n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin expressed in FreeStyle 293 expression system using recombinant human angiotensinogen as substrate preincubated ...

Bioorg Med Chem 24: 5771-5780 (2016)


Article DOI: 10.1016/j.bmc.2016.09.030
BindingDB Entry DOI: 10.7270/Q22V2J24
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50195788
PNG
(CHEMBL3961799)
Show SMILES CC(C)CN([C@H]1CCCNC1)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C |r|
Show InChI InChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human preprorenin expressed in human 293F cells using angiotensinogen as substrate preincubated for 10 mins followed by sub...

ACS Med Chem Lett 7: 933-938 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00251
BindingDB Entry DOI: 10.7270/Q2SF2Z3X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50273174
PNG
(CHEMBL4125900)
Show SMILES CC(C)CN([C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(=O)c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C22H31N5O3/c1-15(2)14-27(22(29)20-24-18-5-3-4-6-19(18)25-20)17-11-16(12-23-13-17)21(28)26-7-9-30-10-8-26/h3-6,15-17,23H,7-14H2,1-2H3,(H,24,25)/t16-,17+/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273161
PNG
(CHEMBL4127179)
Show SMILES CC(C)CN([C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(=O)c1nc2ccccc2n1C |r|
Show InChI InChI=1S/C23H33N5O3/c1-16(2)15-28(23(30)21-25-19-6-4-5-7-20(19)26(21)3)18-12-17(13-24-14-18)22(29)27-8-10-31-11-9-27/h4-7,16-18,24H,8-15H2,1-3H3/t17-,18+/m1/s1
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n/an/a 0.630n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273163
PNG
(CHEMBL4126136)
Show SMILES CCCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(C)(C)C |r|
Show InChI InChI=1S/C28H48N6O3/c1-7-8-9-10-30-24-23(18-31-27(32-24)28(4,5)6)26(36)34(19-20(2)3)22-15-21(16-29-17-22)25(35)33-11-13-37-14-12-33/h18,20-22,29H,7-17,19H2,1-6H3,(H,30,31,32)/t21-,22+/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273202
PNG
(CHEMBL4129081)
Show SMILES COCCCCc1c(nnn1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1
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n/an/a 0.650n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50273161
PNG
(CHEMBL4127179)
Show SMILES CC(C)CN([C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(=O)c1nc2ccccc2n1C |r|
Show InChI InChI=1S/C23H33N5O3/c1-16(2)15-28(23(30)21-25-19-6-4-5-7-20(19)26(21)3)18-12-17(13-24-14-18)22(29)27-8-10-31-11-9-27/h4-7,16-18,24H,8-15H2,1-3H3/t17-,18+/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273172
PNG
(CHEMBL4129865)
Show SMILES CCn1c(nc2ccccc12)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C24H35N5O3/c1-4-28-21-8-6-5-7-20(21)26-22(28)24(31)29(16-17(2)3)19-13-18(14-25-15-19)23(30)27-9-11-32-12-10-27/h5-8,17-19,25H,4,9-16H2,1-3H3/t18-,19+/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50426651
PNG
(CHEMBL2326194)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2ccccc2F)c1C
Show InChI InChI=1S/C19H20FN5O2S/c1-12-13(2)27-23-17(12)22-18(26)24-7-9-25(10-8-24)19-21-16(11-28-19)14-5-3-4-6-15(14)20/h3-6,11H,7-10H2,1-2H3,(H,22,23,26)
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n/an/a 0.670n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50426650
PNG
(CHEMBL2326177)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2ccc(F)cc2)c1C
Show InChI InChI=1S/C19H20FN5O2S/c1-12-13(2)27-23-17(12)22-18(26)24-7-9-25(10-8-24)19-21-16(11-28-19)14-3-5-15(20)6-4-14/h3-6,11H,7-10H2,1-2H3,(H,22,23,26)
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n/an/a 0.710n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH after 30 mins

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273162
PNG
(CHEMBL4128795)
Show SMILES COCCCCn1c(nc2ccccc12)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(C)(C)O |r|
Show InChI InChI=1S/C25H40N4O3/c1-18(2)17-29(20-14-19(15-26-16-20)25(3,4)31)24(30)23-27-21-10-6-7-11-22(21)28(23)12-8-9-13-32-5/h6-7,10-11,18-20,26,31H,8-9,12-17H2,1-5H3/t19-,20+/m1/s1
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n/an/a 0.720n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50426651
PNG
(CHEMBL2326194)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2ccccc2F)c1C
Show InChI InChI=1S/C19H20FN5O2S/c1-12-13(2)27-23-17(12)22-18(26)24-7-9-25(10-8-24)19-21-16(11-28-19)14-5-3-4-6-15(14)20/h3-6,11H,7-10H2,1-2H3,(H,22,23,26)
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n/an/a 0.75n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH after 30 mins

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273174
PNG
(CHEMBL4125900)
Show SMILES CC(C)CN([C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(=O)c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C22H31N5O3/c1-15(2)14-27(22(29)20-24-18-5-3-4-6-19(18)25-20)17-11-16(12-23-13-17)21(28)26-7-9-30-10-8-26/h3-6,15-17,23H,7-14H2,1-2H3,(H,24,25)/t16-,17+/m1/s1
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n/an/a 0.760n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50195782
PNG
(CHEMBL3958809)
Show SMILES COCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(C)(C)C |r|
Show InChI InChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
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n/an/a 0.790n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50195782
PNG
(CHEMBL3958809)
Show SMILES COCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C(C)(C)C |r|
Show InChI InChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
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n/an/a 0.790n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

ACS Med Chem Lett 7: 933-938 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00251
BindingDB Entry DOI: 10.7270/Q2SF2Z3X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50426648
PNG
(CHEMBL2326197)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(ns2)-c2ccc(F)cc2)c1C
Show InChI InChI=1S/C18H19FN6O2S/c1-11-12(2)27-22-15(11)20-17(26)24-7-9-25(10-8-24)18-21-16(23-28-18)13-3-5-14(19)6-4-13/h3-6H,7-10H2,1-2H3,(H,20,22,26)
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n/an/a 0.800n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH after 30 mins

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273173
PNG
(CHEMBL4129207)
Show SMILES COCCCCn1c(cc2ccccc12)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C28H42N4O4/c1-21(2)20-32(24-16-23(18-29-19-24)27(33)30-11-14-36-15-12-30)28(34)26-17-22-8-4-5-9-25(22)31(26)10-6-7-13-35-3/h4-5,8-9,17,21,23-24,29H,6-7,10-16,18-20H2,1-3H3/t23-,24+/m1/s1
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n/an/a 0.810n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273170
PNG
(CHEMBL4130109)
Show SMILES COCCCCc1c(ncn1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H43N5O4/c1-22(2)20-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)27-26(11-7-8-14-37-3)34(21-31-27)24-9-5-4-6-10-24/h4-6,9-10,21-23,25,30H,7-8,11-20H2,1-3H3/t23-,25+/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273160
PNG
(IMARIKIREN)
Show SMILES COCCCCn1c(nc2ccccc12)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
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n/an/a 0.840n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 0.840n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50426650
PNG
(CHEMBL2326177)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2ccc(F)cc2)c1C
Show InChI InChI=1S/C19H20FN5O2S/c1-12-13(2)27-23-17(12)22-18(26)24-7-9-25(10-8-24)19-21-16(11-28-19)14-3-5-15(20)6-4-14/h3-6,11H,7-10H2,1-2H3,(H,22,23,26)
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n/an/a 0.860n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273172
PNG
(CHEMBL4129865)
Show SMILES CCn1c(nc2ccccc12)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C24H35N5O3/c1-4-28-21-8-6-5-7-20(21)26-22(28)24(31)29(16-17(2)3)19-13-18(14-25-15-19)23(30)27-9-11-32-12-10-27/h5-8,17-19,25H,4,9-16H2,1-3H3/t18-,19+/m1/s1
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n/an/a 0.890n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273199
PNG
(CHEMBL4128438)
Show SMILES COCCCCn1c(nc2ccccc12)C(=O)N(CC(C)C)[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C22H34N4O2/c1-17(2)16-26(18-9-8-12-23-15-18)22(27)21-24-19-10-4-5-11-20(19)25(21)13-6-7-14-28-3/h4-5,10-11,17-18,23H,6-9,12-16H2,1-3H3/t18-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50426649
PNG
(CHEMBL2326192)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2ccccc2)c1C
Show InChI InChI=1S/C19H21N5O2S/c1-13-14(2)26-22-17(13)21-18(25)23-8-10-24(11-9-23)19-20-16(12-27-19)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,22,25)
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n/an/a 0.920n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50426649
PNG
(CHEMBL2326192)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2ccccc2)c1C
Show InChI InChI=1S/C19H21N5O2S/c1-13-14(2)26-22-17(13)21-18(25)23-8-10-24(11-9-23)19-20-16(12-27-19)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,22,25)
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n/an/a 0.960n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH after 30 mins

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273202
PNG
(CHEMBL4129081)
Show SMILES COCCCCc1c(nnn1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50273196
PNG
(CHEMBL4127842)
Show SMILES COCCCCc1c(nc2ccccn12)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-23(8-5-7-13-35-3)31-10-6-4-9-24(31)29-25/h4,6,9-10,20-22,28H,5,7-8,11-19H2,1-3H3/t21-,22+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273170
PNG
(CHEMBL4130109)
Show SMILES COCCCCc1c(ncn1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H43N5O4/c1-22(2)20-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)27-26(11-7-8-14-37-3)34(21-31-27)24-9-5-4-6-10-24/h4-6,9-10,21-23,25,30H,7-8,11-20H2,1-3H3/t23-,25+/m1/s1
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273171
PNG
(CHEMBL4127686)
Show SMILES COCCCCc1c(cnn1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H43N5O4/c1-22(2)21-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)26-20-31-34(24-9-5-4-6-10-24)27(26)11-7-8-14-37-3/h4-6,9-10,20,22-23,25,30H,7-8,11-19,21H2,1-3H3/t23-,25+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50426645
PNG
(CHEMBL2326193)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(ns2)-c2ccccc2F)c1C
Show InChI InChI=1S/C18H19FN6O2S/c1-11-12(2)27-22-15(11)20-17(26)24-7-9-25(10-8-24)18-21-16(23-28-18)13-5-3-4-6-14(13)19/h3-6H,7-10H2,1-2H3,(H,20,22,26)
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of rat FAAH after 30 mins

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273201
PNG
(CHEMBL4126453)
Show SMILES COCCCCn1c(nnc1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C28H42N6O4/c1-21(2)20-34(24-17-23(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-31-30-25(22-9-5-4-6-10-22)33(26)11-7-8-14-37-3/h4-6,9-10,21,23-24,29H,7-8,11-20H2,1-3H3/t23-,24+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Macaca mulatta)		BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in monkey plasma

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50195228
PNG
(CHEMBL3925242)
Show SMILES Cl.Cl.CC(C)CN(C1CCCNC1)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C
Show InChI InChI=1S/C23H35N5O2.2ClH/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18;;/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27);2*1H
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin expressed in FreeStyle 293 expression system using recombinant human angiotensinogen as substrate preincubated ...

Bioorg Med Chem 24: 5771-5780 (2016)


Article DOI: 10.1016/j.bmc.2016.09.030
BindingDB Entry DOI: 10.7270/Q22V2J24
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50195781
PNG
(CHEMBL3978240)
Show SMILES COC(=O)[C@@H]1CNC[C@@H](C1)N(CC(C)C)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C |r|
Show InChI InChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human preprorenin expressed in human 293F cells using angiotensinogen as substrate preincubated for 10 mins followed by sub...

ACS Med Chem Lett 7: 933-938 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00251
BindingDB Entry DOI: 10.7270/Q2SF2Z3X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))		BDBM50426647
PNG
(CHEMBL2326196)
Show SMILES Cc1onc(NC(=O)N2CCN(CC2)c2nc(cs2)-c2cccc(F)c2)c1C
Show InChI InChI=1S/C19H20FN5O2S/c1-12-13(2)27-23-17(12)22-18(26)24-6-8-25(9-7-24)19-21-16(11-28-19)14-4-3-5-15(20)10-14/h3-5,10-11H,6-9H2,1-2H3,(H,22,23,26)
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting

Bioorg Med Chem 21: 28-41 (2012)


Article DOI: 10.1016/j.bmc.2012.11.006
BindingDB Entry DOI: 10.7270/Q2FN17H6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273170
PNG
(CHEMBL4130109)
Show SMILES COCCCCc1c(ncn1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H43N5O4/c1-22(2)20-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)27-26(11-7-8-14-37-3)34(21-31-27)24-9-5-4-6-10-24/h4-6,9-10,21-23,25,30H,7-8,11-20H2,1-3H3/t23-,25+/m1/s1
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma by radioimmunoassay

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50273171
PNG
(CHEMBL4127686)
Show SMILES COCCCCc1c(cnn1-c1ccccc1)C(=O)N(CC(C)C)[C@@H]1CNC[C@@H](C1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H43N5O4/c1-22(2)21-33(25-17-23(18-30-19-25)28(35)32-12-15-38-16-13-32)29(36)26-20-31-34(24-9-5-4-6-10-24)27(26)11-7-8-14-37-3/h4-6,9-10,20,22-23,25,30H,7-8,11-19,21H2,1-3H3/t23-,25+/m1/s1
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins...

Bioorg Med Chem 26: 3261-3286 (2018)


Article DOI: 10.1016/j.bmc.2018.04.051
BindingDB Entry DOI: 10.7270/Q2VH5RCG
More data for this
Ligand-Target Pair
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