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PubMed code 20731374

Compile data set for download or QSAR
Found 65 hits of Enzyme Inhibition Constant Data   
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))
BDBM50330345
PNG
(CHEMBL1276275 | N-(2-(7-(((3R,4R)-4-(4-(3-(2-metho...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCN(CCNC(C)=O)c2c1 |r|
Show InChI InChI=1S/C36H47N3O5/c1-27(40)38-18-20-39-19-5-8-30-11-10-28(23-34(30)39)25-44-36-24-37-17-16-33(36)29-12-14-32(15-13-29)43-22-6-21-42-26-31-7-3-4-9-35(31)41-2/h3-4,7,9-15,23,33,36-37H,5-6,8,16-22,24-26H2,1-2H3,(H,38,40)/t33-,36+/m1/s1
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n/an/a 0.0390n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330350
PNG
((R)-3-((3S,4R,5R)-4-(4-(3-(2-methoxybenzyloxy)prop...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1[C@@H](CNC[C@@H]1OCc1cc(OC)c2ccccc2c1)OC[C@H](O)CO |r|
Show InChI InChI=1S/C37H45NO8/c1-41-33-11-6-4-9-29(33)24-43-16-7-17-44-31-14-12-27(13-15-31)37-35(20-38-21-36(37)46-25-30(40)22-39)45-23-26-18-28-8-3-5-10-32(28)34(19-26)42-2/h3-6,8-15,18-19,30,35-40H,7,16-17,20-25H2,1-2H3/t30-,35+,36-,37-/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 |r|
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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n/an/a 0.0670n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330354
PNG
(6-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl...)
Show SMILES COCCCN1C2C=C(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)C=CC2OCC1=O |r,c:41,t:7|
Show InChI InChI=1S/C34H43N3O7S/c1-40-16-5-15-36-30-19-29(13-14-32(30)44-23-34(36)39)45-24-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,30,32,35H,5-6,15-18,20-24H2,1-2H3/t27-,30?,32?/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330355
PNG
((1R,5S)-N-cyclopropyl-7-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,t:17|
Show InChI InChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50077699
PNG
(7-((3R,4R)-4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCNc2c1
Show InChI InChI=1S/C32H40N2O4/c1-35-31-8-3-2-6-27(31)23-36-18-5-19-37-28-13-11-25(12-14-28)29-15-17-33-21-32(29)38-22-24-9-10-26-7-4-16-34-30(26)20-24/h2-3,6,8-14,20,29,32-34H,4-5,7,15-19,21-23H2,1H3/t29-,32+/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330352
PNG
(CHEMBL1276278 | N-(2-(7-(((R)-1-(4-(3-(2-methoxybe...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COC2=CC3C(CCCN3CCNC(C)=O)C=C2)CNCC1=O |r,c:41,t:26|
Show InChI InChI=1S/C35H46N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,27,30,33,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t27?,30-,33?/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330360
PNG
(CHEMBL1276272 | N-((2S,4S,5S,7S)-7-(2-(1-acetylpip...)
Show SMILES COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC1CCN(CC1)C(C)=O)C(C)C |r|
Show InChI InChI=1S/C35H60N4O6/c1-24(2)28(23-38-34(42)29-11-7-8-12-33(29)45-20-10-9-19-44-6)21-31(36)32(41)22-30(25(3)4)35(43)37-16-13-27-14-17-39(18-15-27)26(5)40/h7-8,11-12,24-25,27-28,30-32,41H,9-10,13-23,36H2,1-6H3,(H,37,43)(H,38,42)/t28-,30+,31+,32+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259465
PNG
((1R,5S)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:19.27,wD:23.26,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(15.78,2.08,;16.56,.76,;18.11,.78,;18.88,-.55,;18.12,-1.88,;18.89,-3.22,;16.57,-1.88,;15.81,-3.22,;14.27,-3.23,;13.5,-4.56,;11.96,-4.57,;11.2,-5.91,;11.97,-7.24,;11.21,-8.58,;9.67,-8.58,;8.89,-7.25,;9.65,-5.92,;8.9,-9.91,;7.71,-9.34,;8.43,-10.84,;10.24,-11.17,;11.35,-10.55,;10.81,-12.02,;9.09,-11.68,;9.43,-10.43,;7.9,-12.31,;6.17,-9.28,;5.45,-7.92,;5.36,-10.59,;3.82,-10.53,;3,-11.83,;3.73,-13.18,;2.92,-14.49,;1.37,-14.44,;.65,-13.08,;-.89,-13.02,;1.47,-11.77,;.75,-10.41,;6.08,-11.95,;6.03,-13.48,;7.39,-12.76,;15.8,-.57,;14.26,-.57,)|
Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM17944
PNG
(Renin nonpeptide inhibitor, 4 | methyl N-[(3R)-1-[...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C29H48N4O5/c1-7-8-13-31-27(36)22(19(2)3)15-25(34)23(30)16-29(4,5)17-26(35)33-18-21(32-28(37)38-6)14-20-11-9-10-12-24(20)33/h9-12,19,21-23,25,34H,7-8,13-18,30H2,1-6H3,(H,31,36)(H,32,37)/t21-,22+,23+,25+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50330351
PNG
(CHEMBL1276277 | N-(2-(7-(((R)-1-(4-(3-(2-methoxybe...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1CCNC[C@@H]1COC1=CC2C(CCCN2CCNC(C)=O)C=C1 |r,c:46,t:31|
Show InChI InChI=1S/C35H48N4O5/c1-27(40)37-17-19-38-18-5-8-28-10-13-33(23-34(28)38)44-26-31-24-36-16-20-39(31)30-11-14-32(15-12-30)43-22-6-21-42-25-29-7-3-4-9-35(29)41-2/h3-4,7,9-15,23,28,31,34,36H,5-6,8,16-22,24-26H2,1-2H3,(H,37,40)/t28?,31-,34?/m1/s1
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Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
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 0.600n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50330345
PNG
(CHEMBL1276275 | N-(2-(7-(((3R,4R)-4-(4-(3-(2-metho...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCN(CCNC(C)=O)c2c1 |r|
Show InChI InChI=1S/C36H47N3O5/c1-27(40)38-18-20-39-19-5-8-30-11-10-28(23-34(30)39)25-44-36-24-37-17-16-33(36)29-12-14-32(15-13-29)43-22-6-21-42-26-31-7-3-4-9-35(31)41-2/h3-4,7,9-15,23,33,36-37H,5-6,8,16-22,24-26H2,1-2H3,(H,38,40)/t33-,36+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330340
PNG
((1R,5S)-N-cyclopropyl-N-(3-methoxy-2-methylbenzyl)...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CNC[C@@H](C1)N2)C(=O)N(Cc1cccc(OC)c1C)C1CC1 |r,t:22|
Show InChI InChI=1S/C37H45N3O5/c1-25-27(9-6-11-34(25)42-2)23-40(30-14-15-30)37(41)36-32(20-29-21-38-22-33(36)39-29)26-12-16-31(17-13-26)45-19-7-18-44-24-28-8-4-5-10-35(28)43-3/h4-6,8-13,16-17,29-30,33,38-39H,7,14-15,18-24H2,1-3H3
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Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330353
PNG
(6-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl...)
Show SMILES COCCCN1C2C=C(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)C=CC2OCC1=O |r,c:41,t:7|
Show InChI InChI=1S/C34H43N3O8/c1-40-16-5-15-36-30-19-29(13-14-32(30)45-24-34(36)39)44-23-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,30,32,35H,5-6,15-18,20-24H2,1-2H3/t27-,30?,32?/m1/s1
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Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17996
PNG
(1,4-benzoxazin-3-one, 33 | N-{2-[(2S)-6-(2,4-diami...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@](C)(C(=O)N(CCNC(C)=O)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N6O3/c1-4-18-21(22(26)30-24(27)29-18)16-10-11-20-19(14-16)31(13-12-28-15(2)32)23(33)25(3,34-20)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t25-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50305452
PNG
(CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)31-26(33)32-14-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-13-30-27(34)35-2/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50330343
PNG
((R)-methyl 1-((5S,6S,8R)-5-amino-9-(butylamino)-6-...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC |r|
Show InChI InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20-,21+,23+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50330344
PNG
((2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM17949
PNG
((2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-meth...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C |r|
Show InChI InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50330362
PNG
((1R,5S)-N-cyclopropyl-N-((2-methoxy-3-methylpyridi...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CNC[C@@H](C1)N2)C(=O)N(Cc1ccnc(OC)c1C)C1CC1 |r,t:22|
Show InChI InChI=1S/C36H44N4O5/c1-24-26(15-16-38-35(24)43-3)22-40(29-11-12-29)36(41)34-31(19-28-20-37-21-32(34)39-28)25-9-13-30(14-10-25)45-18-6-17-44-23-27-7-4-5-8-33(27)42-2/h4-5,7-10,13-16,28-29,32,37,39H,6,11-12,17-23H2,1-3H3
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n/an/a 1.40n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330346
PNG
(4-((3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-yl...)
Show SMILES COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(COC(=O)c2ccccc2Cl)cc1 |r|
Show InChI InChI=1S/C32H32ClNO4/c1-36-21-27-17-34-18-30(37-20-23-12-13-24-6-2-3-7-26(24)16-23)31(27)25-14-10-22(11-15-25)19-38-32(35)28-8-4-5-9-29(28)33/h2-16,27,30-31,34H,17-21H2,1H3/t27-,30-,31-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330350
PNG
((R)-3-((3S,4R,5R)-4-(4-(3-(2-methoxybenzyloxy)prop...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1[C@@H](CNC[C@@H]1OCc1cc(OC)c2ccccc2c1)OC[C@H](O)CO |r|
Show InChI InChI=1S/C37H45NO8/c1-41-33-11-6-4-9-29(33)24-43-16-7-17-44-31-14-12-27(13-15-31)37-35(20-38-21-36(37)46-25-30(40)22-39)45-23-26-18-28-8-3-5-10-32(28)34(19-26)42-2/h3-6,8-15,18-19,30,35-40H,7,16-17,20-25H2,1-2H3/t30-,35+,36-,37-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330361
PNG
((2S)-2-((S)-2-((2R,3S)-3-amino-6-(biphenyl-4-yl)-2...)
Show SMILES CCC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](N)CCCc1ccc(cc1)-c1ccccc1)C(C)C)C(=O)NCCCc1ccccc1 |r|
Show InChI InChI=1S/C39H56N4O3/c1-5-29(4)26-35(38(45)41-25-13-17-30-14-8-6-9-15-30)43-39(46)37(28(2)3)42-27-36(44)34(40)20-12-16-31-21-23-33(24-22-31)32-18-10-7-11-19-32/h6-11,14-15,18-19,21-24,28-29,34-37,42,44H,5,12-13,16-17,20,25-27,40H2,1-4H3,(H,41,45)(H,43,46)/t29?,34-,35-,36+,37-/m0/s1
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n/an/a 4n/an/an/an/a7.4n/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in pH 7.4 buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330359
PNG
(CHEMBL1276429 | N-((2R,4S,5S,7R)-4-amino-8-(butyla...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cn(CC)c2ccccc12)C(C)C |r|
Show InChI InChI=1S/C27H44N4O3/c1-6-8-13-29-26(33)19(5)14-25(32)23(28)15-20(18(3)4)16-30-27(34)22-17-31(7-2)24-12-10-9-11-21(22)24/h9-12,17-20,23,25,32H,6-8,13-16,28H2,1-5H3,(H,29,33)(H,30,34)/t19-,20+,23+,25+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Mus musculus)
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 4.5n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of mouse renin


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50077689
PNG
((3R,4R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-3-(naph...)
Show SMILES C(COCc1ccccc1)COc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2ccccc2c1
Show InChI InChI=1S/C32H35NO3/c1-2-7-25(8-3-1)23-34-19-6-20-35-30-15-13-28(14-16-30)31-17-18-33-22-32(31)36-24-26-11-12-27-9-4-5-10-29(27)21-26/h1-5,7-16,21,31-33H,6,17-20,22-24H2/t31-,32+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330347
PNG
(6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difl...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1 |w:15.16|
Show InChI InChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-7-20-19(10-14)32(8-5-9-34-3)23(33)25(2,35-20)15-11-16(26)13-17(27)12-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H4,28,29,30,31)
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n/an/a 7n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 |r|
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Oryctolagus cuniculus)
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 11n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of rabbit renin


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330341
PNG
((S)-N-((S)-1-((2S,3R,4S)-1-cyclohexyl-3,4-dihydrox...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[C@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C30H46N4O4/c1-20(2)14-27(35)29(37)25(16-22-10-6-4-7-11-22)34-30(38)26(17-24-18-31-19-32-24)33-28(36)15-21(3)23-12-8-5-9-13-23/h5,8-9,12-13,18-22,25-27,29,35,37H,4,6-7,10-11,14-17H2,1-3H3,(H,31,32)(H,33,36)(H,34,38)/t21-,25-,26-,27-,29+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Macaca mulatta)
BDBM50330358
PNG
((2S)-N-((2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-(na...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCC(=CC1)c1cccc2ccccc12)NC(=O)[C@H](CC=C)NC(=O)CNS(=O)(=O)N1CCOCC1 |r,c:13|
Show InChI InChI=1S/C35H50N4O7S/c1-4-8-30(37-33(41)23-36-47(44,45)39-17-19-46-20-18-39)35(43)38-31(34(42)32(40)21-24(2)3)22-25-13-15-27(16-14-25)29-12-7-10-26-9-5-6-11-28(26)29/h4-7,9-12,15,24-25,30-32,34,36,40,42H,1,8,13-14,16-23H2,2-3H3,(H,37,41)(H,38,43)/t25?,30-,31-,32-,34+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in monkey plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330349
PNG
((1S,2S,5S)-N-((2S,3R,4S)-1-cyclohexyl-3,4-dihydrox...)
Show SMILES CC[C@H]1CC[C@](O)(CCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C |r|
Show InChI InChI=1S/C31H51NO4/c1-4-25-16-18-31(36,17-15-23-11-7-5-8-12-23)21-26(25)30(35)32-27(20-24-13-9-6-10-14-24)29(34)28(33)19-22(2)3/h5,7-8,11-12,22,24-29,33-34,36H,4,6,9-10,13-21H2,1-3H3,(H,32,35)/t25-,26-,27-,28-,29+,31+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50173065
PNG
((R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COCc2cccnc2)CNCC1=O
Show InChI InChI=1S/C28H33N3O5/c1-33-27-8-3-2-7-23(27)20-34-14-5-15-36-26-11-9-24(10-12-26)31-25(17-30-18-28(31)32)21-35-19-22-6-4-13-29-16-22/h2-4,6-13,16,25,30H,5,14-15,17-21H2,1H3/t25-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50330362
PNG
((1R,5S)-N-cyclopropyl-N-((2-methoxy-3-methylpyridi...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CNC[C@@H](C1)N2)C(=O)N(Cc1ccnc(OC)c1C)C1CC1 |r,t:22|
Show InChI InChI=1S/C36H44N4O5/c1-24-26(15-16-38-35(24)43-3)22-40(29-11-12-29)36(41)34-31(19-28-20-37-21-32(34)39-28)25-9-13-30(14-10-25)45-18-6-17-44-23-27-7-4-5-8-33(27)42-2/h4-5,7-10,13-16,28-29,32,37,39H,6,11-12,17-23H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330355
PNG
((1R,5S)-N-cyclopropyl-7-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,t:17|
Show InChI InChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM17983
PNG
(1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1
Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
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n/an/a 20n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50330357
PNG
(CHEMBL1276270 | tert-butyl(6S,9S,12S)-9-((1H-imida...)
Show SMILES CCCCNC(=O)[C@@H](NC[C@@H]1CCCCOc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C |r|
Show InChI InChI=1S/C35H55N7O6/c1-7-8-16-37-33(45)30(23(2)3)38-21-25-14-11-12-17-47-29-15-10-9-13-24(29)18-27(42-34(46)48-35(4,5)6)32(44)41-28(31(43)40-25)19-26-20-36-22-39-26/h9-10,13,15,20,22-23,25,27-28,30,38H,7-8,11-12,14,16-19,21H2,1-6H3,(H,36,39)(H,37,45)(H,40,43)(H,41,44)(H,42,46)/t25-,27-,28-,30-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18041
PNG
(N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...)
Show SMILES CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37)
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n/an/a 27n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50077699
PNG
(7-((3R,4R)-4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCNc2c1
Show InChI InChI=1S/C32H40N2O4/c1-35-31-8-3-2-6-27(31)23-36-18-5-19-37-28-13-11-25(12-14-28)29-15-17-33-21-32(29)38-22-24-9-10-26-7-4-16-34-30(26)20-24/h2-3,6,8-14,20,29,32-34H,4-5,7,15-19,21-23H2,1H3/t29-,32+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259465
PNG
((1R,5S)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:19.27,wD:23.26,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(15.78,2.08,;16.56,.76,;18.11,.78,;18.88,-.55,;18.12,-1.88,;18.89,-3.22,;16.57,-1.88,;15.81,-3.22,;14.27,-3.23,;13.5,-4.56,;11.96,-4.57,;11.2,-5.91,;11.97,-7.24,;11.21,-8.58,;9.67,-8.58,;8.89,-7.25,;9.65,-5.92,;8.9,-9.91,;7.71,-9.34,;8.43,-10.84,;10.24,-11.17,;11.35,-10.55,;10.81,-12.02,;9.09,-11.68,;9.43,-10.43,;7.9,-12.31,;6.17,-9.28,;5.45,-7.92,;5.36,-10.59,;3.82,-10.53,;3,-11.83,;3.73,-13.18,;2.92,-14.49,;1.37,-14.44,;.65,-13.08,;-.89,-13.02,;1.47,-11.77,;.75,-10.41,;6.08,-11.95,;6.03,-13.48,;7.39,-12.76,;15.8,-.57,;14.26,-.57,)|
Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50330342
PNG
(CHEMBL1276497 | CP-305202 | N-((2S,3R,4S)-1-cycloh...)
Show SMILES COc1cccc(OCCCc2cccnc2)c1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C |r|
Show InChI InChI=1S/C30H44N2O5/c1-21(2)18-25(33)29(34)24(19-22-10-5-4-6-11-22)32-30(35)28-26(36-3)14-7-15-27(28)37-17-9-13-23-12-8-16-31-20-23/h7-8,12,14-16,20-22,24-25,29,33-34H,4-6,9-11,13,17-19H2,1-3H3,(H,32,35)/t24-,25-,29+/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18011
PNG
((2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@](C)(C(=O)N(CCCC(F)(F)F)c2c1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C25H24F5N5O2/c1-3-17-20(21(31)34-23(32)33-17)13-5-6-19-18(9-13)35(8-4-7-25(28,29)30)22(36)24(2,37-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,3-4,7-8H2,1-2H3,(H4,31,32,33,34)/t24-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM17966
PNG
((6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3ccccc3c2)CNCC1=O |r|
Show InChI InChI=1S/C32H34N2O5/c1-36-31-10-5-4-9-26(31)22-37-17-6-18-38-29-15-12-27(13-16-29)34-28(20-33-21-32(34)35)23-39-30-14-11-24-7-2-3-8-25(24)19-30/h2-5,7-16,19,28,33H,6,17-18,20-23H2,1H3/t28-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17951
PNG
((3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@H]1NCc1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C33H38N2O3/c1-36-33-10-5-4-9-29(33)24-37-19-6-20-38-30-15-13-27(14-16-30)31-17-18-34-23-32(31)35-22-25-11-12-26-7-2-3-8-28(26)21-25/h2-5,7-16,21,31-32,34-35H,6,17-20,22-24H2,1H3/t31-,32-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
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 80n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of rat renin


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50285794
PNG
(4-Oxo-piperidine-1-carboxylic acid {[(R)-1-((1S,2R...)
Show SMILES CSC[C@H](NC(=O)CNC(=O)N1CCC(=O)CC1)C(=O)N[C@@H](Cc1cccc(c1)-c1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C32H44N4O6S/c1-21(2)16-28(38)30(40)26(18-22-8-7-11-24(17-22)23-9-5-4-6-10-23)35-31(41)27(20-43-3)34-29(39)19-33-32(42)36-14-12-25(37)13-15-36/h4-11,17,21,26-28,30,38,40H,12-16,18-20H2,1-3H3,(H,33,42)(H,34,39)(H,35,41)/t26-,27-,28-,30+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18040
PNG
(4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...)
Show SMILES CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C36H43N7O5/c1-6-26-31(23-13-15-29-28(20-23)43(18-9-19-46-4)34(45)36(2,3)48-29)32(42-35(38)41-26)39-17-16-22-10-7-8-11-27(22)40-33(44)24-12-14-25(37)30(21-24)47-5/h7-8,10-15,20-21H,6,9,16-19,37H2,1-5H3,(H,40,44)(H3,38,39,41,42)
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n/an/a 340n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330348
PNG
((R)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCCOC)c1ccccc1 |r|
Show InChI InChI=1S/C27H45N3O3/c1-28-20-25(19-22-11-5-3-6-12-22)29-27(31)30-16-9-15-24(21-30)26(33-18-10-17-32-2)23-13-7-4-8-14-23/h4,7-8,13-14,22,24-26,28H,3,5-6,9-12,15-21H2,1-2H3,(H,29,31)/t24-,25+,26+/m1/s1
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n/an/a 447n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18037
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCOC)c2c1
Show InChI InChI=1S/C19H27N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h7-8,12H,3-6,9-11H2,1-2H3,(H4,20,21,22,23)
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n/an/a 650n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50077689
PNG
((3R,4R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-3-(naph...)
Show SMILES C(COCc1ccccc1)COc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2ccccc2c1
Show InChI InChI=1S/C32H35NO3/c1-2-7-25(8-3-1)23-34-19-6-20-35-30-15-13-28(14-16-30)31-17-18-33-22-32(31)36-24-26-11-12-27-9-4-5-10-29(27)21-26/h1-5,7-16,21,31-33H,6,17-20,22-24H2/t31-,32+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50285797
PNG
((R)-2-Acetylamino-N-((1S,2R,3S)-1-biphenyl-3-ylmet...)
Show SMILES CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cccc(c1)-c1ccccc1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C26H36N2O4S/c1-17(2)13-24(30)25(31)22(28-26(32)23(16-33-4)27-18(3)29)15-19-9-8-12-21(14-19)20-10-6-5-7-11-20/h5-12,14,17,22-25,30-31H,13,15-16H2,1-4H3,(H,27,29)(H,28,32)/t22-,23-,24-,25+/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50259465
PNG
((1R,5S)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:19.27,wD:23.26,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(15.78,2.08,;16.56,.76,;18.11,.78,;18.88,-.55,;18.12,-1.88,;18.89,-3.22,;16.57,-1.88,;15.81,-3.22,;14.27,-3.23,;13.5,-4.56,;11.96,-4.57,;11.2,-5.91,;11.97,-7.24,;11.21,-8.58,;9.67,-8.58,;8.89,-7.25,;9.65,-5.92,;8.9,-9.91,;7.71,-9.34,;8.43,-10.84,;10.24,-11.17,;11.35,-10.55,;10.81,-12.02,;9.09,-11.68,;9.43,-10.43,;7.9,-12.31,;6.17,-9.28,;5.45,-7.92,;5.36,-10.59,;3.82,-10.53,;3,-11.83,;3.73,-13.18,;2.92,-14.49,;1.37,-14.44,;.65,-13.08,;-.89,-13.02,;1.47,-11.77,;.75,-10.41,;6.08,-11.95,;6.03,-13.48,;7.39,-12.76,;15.8,-.57,;14.26,-.57,)|
Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18036
PNG
(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
Show InChI InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50330356
PNG
((3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIP...)
Show SMILES Brc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C22H22BrNO/c23-20-9-7-18(8-10-20)21-11-12-24-14-22(21)25-15-16-5-6-17-3-1-2-4-19(17)13-16/h1-10,13,21-22,24H,11-12,14-15H2/t21-,22+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50259465
PNG
((1R,5S)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:19.27,wD:23.26,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(15.78,2.08,;16.56,.76,;18.11,.78,;18.88,-.55,;18.12,-1.88,;18.89,-3.22,;16.57,-1.88,;15.81,-3.22,;14.27,-3.23,;13.5,-4.56,;11.96,-4.57,;11.2,-5.91,;11.97,-7.24,;11.21,-8.58,;9.67,-8.58,;8.89,-7.25,;9.65,-5.92,;8.9,-9.91,;7.71,-9.34,;8.43,-10.84,;10.24,-11.17,;11.35,-10.55,;10.81,-12.02,;9.09,-11.68,;9.43,-10.43,;7.9,-12.31,;6.17,-9.28,;5.45,-7.92,;5.36,-10.59,;3.82,-10.53,;3,-11.83,;3.73,-13.18,;2.92,-14.49,;1.37,-14.44,;.65,-13.08,;-.89,-13.02,;1.47,-11.77,;.75,-10.41,;6.08,-11.95,;6.03,-13.48,;7.39,-12.76,;15.8,-.57,;14.26,-.57,)|
Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50259465
PNG
((1R,5S)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:19.27,wD:23.26,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(15.78,2.08,;16.56,.76,;18.11,.78,;18.88,-.55,;18.12,-1.88,;18.89,-3.22,;16.57,-1.88,;15.81,-3.22,;14.27,-3.23,;13.5,-4.56,;11.96,-4.57,;11.2,-5.91,;11.97,-7.24,;11.21,-8.58,;9.67,-8.58,;8.89,-7.25,;9.65,-5.92,;8.9,-9.91,;7.71,-9.34,;8.43,-10.84,;10.24,-11.17,;11.35,-10.55,;10.81,-12.02,;9.09,-11.68,;9.43,-10.43,;7.9,-12.31,;6.17,-9.28,;5.45,-7.92,;5.36,-10.59,;3.82,-10.53,;3,-11.83,;3.73,-13.18,;2.92,-14.49,;1.37,-14.44,;.65,-13.08,;-.89,-13.02,;1.47,-11.77,;.75,-10.41,;6.08,-11.95,;6.03,-13.48,;7.39,-12.76,;15.8,-.57,;14.26,-.57,)|
Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50077686
PNG
((3R,4R)-4-(4-Chloro-phenyl)-3-(4-methoxy-benzyloxy...)
Show SMILES COc1ccc(CO[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C19H22ClNO2/c1-22-17-8-2-14(3-9-17)13-23-19-12-21-11-10-18(19)15-4-6-16(20)7-5-15/h2-9,18-19,21H,10-13H2,1H3/t18-,19+/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18014
PNG
(5-(4-{[(3,4-dichlorophenyl)methyl]amino}phenyl)-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H19Cl2N5/c1-2-16-17(18(22)26-19(23)25-16)12-4-6-13(7-5-12)24-10-11-3-8-14(20)15(21)9-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM17996
PNG
(1,4-benzoxazin-3-one, 33 | N-{2-[(2S)-6-(2,4-diami...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@](C)(C(=O)N(CCNC(C)=O)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N6O3/c1-4-18-21(22(26)30-24(27)29-18)16-10-11-20-19(14-16)31(13-12-28-15(2)32)23(33)25(3,34-20)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t25-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50077683
PNG
(4-(4-Chloro-phenyl)-3-(4-methoxy-benzyloxy)-piperi...)
Show SMILES COc1ccc(COC2CNCCC2c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C19H22ClNO2/c1-22-17-8-2-14(3-9-17)13-23-19-12-21-11-10-18(19)15-4-6-16(20)7-5-15/h2-9,18-19,21H,10-13H2,1H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18041
PNG
(N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...)
Show SMILES CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37)
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n/an/an/a 79n/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by isothermal titration calorimetry


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18040
PNG
(4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...)
Show SMILES CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C36H43N7O5/c1-6-26-31(23-13-15-29-28(20-23)43(18-9-19-46-4)34(45)36(2,3)48-29)32(42-35(38)41-26)39-17-16-22-10-7-8-11-27(22)40-33(44)24-12-14-25(37)30(21-24)47-5/h7-8,10-15,20-21H,6,9,16-19,37H2,1-5H3,(H,40,44)(H3,38,39,41,42)
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n/an/an/a 270n/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by isothermal titration calorimetry


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%