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PubMed code 3137345

Compile data set for download or QSAR
Found 19 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))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of Human kideny renin


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL




J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 2n/an/an/an/a7.2n/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of marmoset plasma renin


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of Human plasma renin


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50022586
PNG
(5-[2-[2-Benzyl-3-(2-methyl-propane-2-sulfinyl)-pro...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O5S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(25-50(49)39(4,5)6)20-28-15-11-9-12-16-28/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35?,50?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50022588
PNG
(CHEMBL291787 | {2-[1-(4-Butylcarbamoyl-1-cyclohexy...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CP(=O)(OCC)OCC)C(C)C
Show InChI InChI=1S/C39H64N5O7P/c1-6-9-20-41-38(47)33(28(4)5)24-36(45)34(22-30-18-14-11-15-19-30)43-39(48)35(23-32-25-40-27-42-32)44-37(46)31(21-29-16-12-10-13-17-29)26-52(49,50-7-2)51-8-3/h10,12-13,16-17,25,27-28,30-31,33-36,45H,6-9,11,14-15,18-24,26H2,1-5H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t31?,33-,34-,35-,36?/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022587
PNG
(5-[2-(2-tert-Butylsulfanylmethyl-3-phenyl-propiony...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CSC(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C39H63N5O4S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(25-49-39(4,5)6)20-28-15-11-9-12-16-28/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50022584
PNG
(2-Benzyl-5,5-dimethyl-4-oxo-hexanoic acid [1-(4-bu...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)C(C)(C)C)Cc1ccccc1)C(C)C
Show InChI InChI=1S/C40H63N5O5/c1-7-8-19-42-38(49)32(27(2)3)24-35(46)33(21-29-17-13-10-14-18-29)44-39(50)34(23-31-25-41-26-43-31)45-37(48)30(22-36(47)40(4,5)6)20-28-15-11-9-12-16-28/h9,11-12,15-16,25-27,29-30,32-35,46H,7-8,10,13-14,17-24H2,1-6H3,(H,41,43)(H,42,49)(H,44,50)(H,45,48)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022590
PNG
(2,2-Dimethyl-propionic acid 1-[1-(4-butylcarbamoyl...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C
Show InChI InChI=1S/C39H61N5O6/c1-8-9-20-41-34(46)30(26(2)3)23-33(45)31(21-27-16-12-10-13-17-27)43-35(47)32(22-29-24-40-25-42-29)44-36(48)39(7,28-18-14-11-15-19-28)50-37(49)38(4,5)6/h11,14-15,18-19,24-27,30-33,45H,8-10,12-13,16-17,20-23H2,1-7H3,(H,40,42)(H,41,46)(H,43,47)(H,44,48)/t30-,31-,32-,33?,39?/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 10n/an/an/an/a7.2n/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine plasma renin


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50022859
PNG
(CHEMBL407670 | Pro-His-Pro-Phe-His-Leu[CH2NH]Val-I...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C60H91N17O10/c1-7-37(6)51(58(84)74-47(26-40-29-63-33-68-40)55(81)71-44(60(86)87)17-11-12-20-61)76-57(83)50(36(4)5)66-31-42(23-35(2)3)70-53(79)46(25-39-28-62-32-67-39)72-54(80)45(24-38-15-9-8-10-16-38)73-56(82)49-19-14-22-77(49)59(85)48(27-41-30-64-34-69-41)75-52(78)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65-66H,7,11-14,17-27,31,61H2,1-6H3,(H,62,67)(H,63,68)(H,64,69)(H,70,79)(H,71,81)(H,72,80)(H,73,82)(H,74,84)(H,75,78)(H,76,83)(H,86,87)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022589
PNG
(CHEMBL435178 | {1-[1-(4-{1-[1-Carbamoyl-2-(3H-imid...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
Show InChI InChI=1S/C44H68N10O8/c1-10-27(6)37(42(60)51-33(38(45)56)18-29-21-46-23-48-29)54-39(57)31(26(4)5)20-36(55)32(16-25(2)3)50-41(59)35(19-30-22-47-24-49-30)52-40(58)34(17-28-14-12-11-13-15-28)53-43(61)62-44(7,8)9/h11-15,21-27,31-37,55H,10,16-20H2,1-9H3,(H2,45,56)(H,46,48)(H,47,49)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,57)/t27-,31-,32-,33-,34-,35-,36?,37-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022581
PNG
(2,2-Dimethyl-propionic acid 1-[1-(4-butylcarbamoyl...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C
Show InChI InChI=1S/C36H57N5O6/c1-10-11-17-38-31(43)27(24(4)5)20-30(42)28(18-23(2)3)40-32(44)29(19-26-21-37-22-39-26)41-33(45)36(9,25-15-13-12-14-16-25)47-34(46)35(6,7)8/h12-16,21-24,27-30,42H,10-11,17-20H2,1-9H3,(H,37,39)(H,38,43)(H,40,44)(H,41,45)/t27-,28-,29-,30?,36?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022591
PNG
(2,2-Dimethyl-propionic acid 1-[1-(4-{1-[1-carbamoy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
Show InChI InChI=1S/C44H67N9O8/c1-11-27(6)36(40(58)51-33(37(45)55)18-29-21-46-23-48-29)53-38(56)31(26(4)5)20-35(54)32(17-25(2)3)50-39(57)34(19-30-22-47-24-49-30)52-41(59)44(10,28-15-13-12-14-16-28)61-42(60)43(7,8)9/h12-16,21-27,31-36,54H,11,17-20H2,1-10H3,(H2,45,55)(H,46,48)(H,47,49)(H,50,57)(H,51,58)(H,52,59)(H,53,56)/t27-,31-,32-,33-,34-,35?,36-,44?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022585
PNG
(5-[2-[2-(2,2-Dimethyl-propionylamino)-3-phenyl-pro...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
Show InChI InChI=1S/C44H68N10O7/c1-10-27(6)37(42(60)51-33(38(45)56)18-29-21-46-23-48-29)54-39(57)31(26(4)5)20-36(55)32(16-25(2)3)50-41(59)35(19-30-22-47-24-49-30)52-40(58)34(53-43(61)44(7,8)9)17-28-14-12-11-13-15-28/h11-15,21-27,31-37,55H,10,16-20H2,1-9H3,(H2,45,56)(H,46,48)(H,47,49)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,57)/t27-,31-,32-,33-,34-,35-,36?,37-/m0/s1
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Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of rat plasma renin


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine cathepsin D


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022582
PNG
(CHEMBL53139 | Diastereomer-5-[2-[2-Benzyl-3-(2-met...)
Show SMILES CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30?,32-,33-,34-,35?/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Ciba-Geigy Limited

Curated by ChEMBL


Assay Description
In vitro inhibition of dog plasma renin


J Med Chem 31: 1839-46 (1988)


BindingDB Entry DOI: 10.7270/Q2Z03744
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
* indicates data uncertainty>20%