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113 similar compounds to monomer 50010433

Compile data set for download or QSAR
Wt: 819.0
BDBM50022040
Wt: 761.9
BDBM50016033
Wt: 1100.3
BDBM50000820
Wt: 641.7
BDBM50002970
Wt: 710.9
BDBM50006194
Wt: 712.9
BDBM50006207
Wt: 700.9
BDBM50009326
Wt: 666.8
BDBM50011695
Wt: 706.9
BDBM50011696
Wt: 626.7
BDBM50011697
Wt: 638.7
BDBM50011703
Wt: 666.8
BDBM50011704
Wt: 666.8
BDBM50011705
Wt: 708.9
BDBM50011706
Wt: 668.8
BDBM50011707
Displayed 1 to 15 (of 112 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 54 hits for monomerid = 50022040,50016033,50000820,50002970,50006194,50006207,50009326,50011695,50011696,50011697,50011703,50011704,50011705,50011706,50011707   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000820
PNG
(CHEMBL263523)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
Show InChI InChI=1S/C55H81N13O11/c1-10-33(6)46(51(74)65-43(53(76)77)23-37-27-58-30-61-37)67-47(70)38(32(4)5)24-45(69)39(19-31(2)3)62-49(72)41(21-35-25-56-28-59-35)63-48(71)40(20-34-15-12-11-13-16-34)64-50(73)44-17-14-18-68(44)52(75)42(22-36-26-57-29-60-36)66-54(78)79-55(7,8)9/h11-13,15-16,25-33,38-46,69H,10,14,17-24H2,1-9H3,(H,56,59)(H,57,60)(H,58,61)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,78)(H,67,70)(H,76,77)/t33-,38-,39-,40-,41-,42-,43-,44+,45-,46-/m0/s1
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8.70n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
Article DOI: 10.1021/jm00038a006
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016033
PNG
(CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1
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18n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016033
PNG
(CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1
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55n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016033
PNG
(CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1
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70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022040
PNG
(CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1
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190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human kidney renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50009326
PNG
(CHEMBL76484 | {1-[1-(2,3-Dihydroxy-1-isobutyl-4-is...)
Show SMILES CNCCCCC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H60N6O7/c1-23(2)18-27(32(45)33(46)31(24(3)4)30(44)16-12-13-17-38-8)41-35(48)29(20-26-21-39-22-40-26)42-34(47)28(19-25-14-10-9-11-15-25)43-36(49)50-37(5,6)7/h9-11,14-15,21-24,27-29,31-33,38,45-46H,12-13,16-20H2,1-8H3,(H,39,40)(H,41,48)(H,42,47)(H,43,49)/t27-,28+,29-,31-,32+,33+/m0/s1
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360n/an/an/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 34: 2344-56 (1991)


Article DOI: 10.1021/jm00112a005
BindingDB Entry DOI: 10.7270/Q20P10ND
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 14n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011695
PNG
(CHEMBL170287 | {1-[1-[1-Cyclohexylmethyl-2-(5-ethy...)
Show SMILES CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h8,11-12,15-16,21-23,26-31,43H,6-7,9-10,13-14,17-20H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
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n/an/a 8.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011704
PNG
(CHEMBL170504 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H54N6O6/c1-35(2,3)48-34(47)41-28(18-24-15-11-8-12-16-24)31(44)40-29(19-25-21-37-22-38-25)32(45)39-27(17-23-13-9-7-10-14-23)30(43)26-20-36(4,5)42(6)33(26)46/h8,11-12,15-16,21-23,26-30,43H,7,9-10,13-14,17-20H2,1-6H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011697
PNG
(CHEMBL355726 | {1-[1-(1-Cyclohexylmethyl-3-dimethy...)
Show SMILES CN(C)C(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H50N6O6/c1-33(2,3)45-32(44)38-26(17-23-14-10-7-11-15-23)30(42)37-27(18-24-20-34-21-35-24)31(43)36-25(16-22-12-8-6-9-13-22)28(40)19-29(41)39(4)5/h7,10-11,14-15,20-22,25-28,40H,6,8-9,12-13,16-19H2,1-5H3,(H,34,35)(H,36,43)(H,37,42)(H,38,44)/t25-,26-,27-,28-/m0/s1
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n/an/a 45n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50011696
PNG
(CHEMBL170772 | {1-[1-[1-Cyclohexylmethyl-2-(1-cycl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
Show InChI InChI=1S/C39H58N6O6/c1-39(2,3)51-38(50)44-32(22-27-15-9-5-10-16-27)35(47)43-33(23-28-24-40-25-41-28)36(48)42-31(21-26-13-7-4-8-14-26)34(46)30-19-20-45(37(30)49)29-17-11-6-12-18-29/h5,9-10,15-16,24-26,29-34,46H,4,6-8,11-14,17-23H2,1-3H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50011705
PNG
(CHEMBL173204 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C36H54N6O6/c1-36(2,3)48-35(47)41-29(20-25-15-9-6-10-16-25)32(44)40-30(21-26-22-37-23-38-26)33(45)39-28(19-24-13-7-5-8-14-24)31(43)27-17-11-12-18-42(4)34(27)46/h6,9-10,15-16,22-24,27-31,43H,5,7-8,11-14,17-21H2,1-4H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t27?,28-,29-,30-,31+/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin E


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsinogen C


(Homo sapiens (Human))
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gastricsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsinogen C


(Homo sapiens (Human))
BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gastricsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50011704
PNG
(CHEMBL170504 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H54N6O6/c1-35(2,3)48-34(47)41-28(18-24-15-11-8-12-16-24)31(44)40-29(19-25-21-37-22-38-25)32(45)39-27(17-23-13-9-7-10-14-23)30(43)26-20-36(4,5)42(6)33(26)46/h8,11-12,15-16,21-23,26-30,43H,7,9-10,13-14,17-20H2,1-6H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50011705
PNG
(CHEMBL173204 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C36H54N6O6/c1-36(2,3)48-35(47)41-29(20-25-15-9-6-10-16-25)32(44)40-30(21-26-22-37-23-38-26)33(45)39-28(19-24-13-7-5-8-14-24)31(43)27-17-11-12-18-42(4)34(27)46/h6,9-10,15-16,22-24,27-31,43H,5,7-8,11-14,17-21H2,1-4H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t27?,28-,29-,30-,31+/m0/s1
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n/an/a 135n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50011696
PNG
(CHEMBL170772 | {1-[1-[1-Cyclohexylmethyl-2-(1-cycl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
Show InChI InChI=1S/C39H58N6O6/c1-39(2,3)51-38(50)44-32(22-27-15-9-5-10-16-27)35(47)43-33(23-28-24-40-25-41-28)36(48)42-31(21-26-13-7-4-8-14-26)34(46)30-19-20-45(37(30)49)29-17-11-6-12-18-29/h5,9-10,15-16,24-26,29-34,46H,4,6-8,11-14,17-23H2,1-3H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50011704
PNG
(CHEMBL170504 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H54N6O6/c1-35(2,3)48-34(47)41-28(18-24-15-11-8-12-16-24)31(44)40-29(19-25-21-37-22-38-25)32(45)39-27(17-23-13-9-7-10-14-23)30(43)26-20-36(4,5)42(6)33(26)46/h8,11-12,15-16,21-23,26-30,43H,7,9-10,13-14,17-20H2,1-6H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 115n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin E


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 5.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011696
PNG
(CHEMBL170772 | {1-[1-[1-Cyclohexylmethyl-2-(1-cycl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
Show InChI InChI=1S/C39H58N6O6/c1-39(2,3)51-38(50)44-32(22-27-15-9-5-10-16-27)35(47)43-33(23-28-24-40-25-41-28)36(48)42-31(21-26-13-7-4-8-14-26)34(46)30-19-20-45(37(30)49)29-17-11-6-12-18-29/h5,9-10,15-16,24-26,29-34,46H,4,6-8,11-14,17-23H2,1-3H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 10n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsinogen C


(Homo sapiens (Human))
BDBM50011705
PNG
(CHEMBL173204 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C36H54N6O6/c1-36(2,3)48-35(47)41-29(20-25-15-9-6-10-16-25)32(44)40-30(21-26-22-37-23-38-26)33(45)39-28(19-24-13-7-5-8-14-24)31(43)27-17-11-12-18-42(4)34(27)46/h6,9-10,15-16,22-24,27-31,43H,5,7-8,11-14,17-21H2,1-4H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t27?,28-,29-,30-,31+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gastricsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin E


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsinogen C


(Homo sapiens (Human))
BDBM50011696
PNG
(CHEMBL170772 | {1-[1-[1-Cyclohexylmethyl-2-(1-cycl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
Show InChI InChI=1S/C39H58N6O6/c1-39(2,3)51-38(50)44-32(22-27-15-9-5-10-16-27)35(47)43-33(23-28-24-40-25-41-28)36(48)42-31(21-26-13-7-4-8-14-26)34(46)30-19-20-45(37(30)49)29-17-11-6-12-18-29/h5,9-10,15-16,24-26,29-34,46H,4,6-8,11-14,17-23H2,1-3H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gastricsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 1.90n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50011696
PNG
(CHEMBL170772 | {1-[1-[1-Cyclohexylmethyl-2-(1-cycl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
Show InChI InChI=1S/C39H58N6O6/c1-39(2,3)51-38(50)44-32(22-27-15-9-5-10-16-27)35(47)43-33(23-28-24-40-25-41-28)36(48)42-31(21-26-13-7-4-8-14-26)34(46)30-19-20-45(37(30)49)29-17-11-6-12-18-29/h5,9-10,15-16,24-26,29-34,46H,4,6-8,11-14,17-23H2,1-3H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin E


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsinogen C


(Homo sapiens (Human))
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gastricsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsinogen C


(Homo sapiens (Human))
BDBM50011704
PNG
(CHEMBL170504 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H54N6O6/c1-35(2,3)48-34(47)41-28(18-24-15-11-8-12-16-24)31(44)40-29(19-25-21-37-22-38-25)32(45)39-27(17-23-13-9-7-10-14-23)30(43)26-20-36(4,5)42(6)33(26)46/h8,11-12,15-16,21-23,26-30,43H,7,9-10,13-14,17-20H2,1-6H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gastricsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011705
PNG
(CHEMBL173204 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C36H54N6O6/c1-36(2,3)48-35(47)41-29(20-25-15-9-6-10-16-25)32(44)40-30(21-26-22-37-23-38-26)33(45)39-28(19-24-13-7-5-8-14-24)31(43)27-17-11-12-18-42(4)34(27)46/h6,9-10,15-16,22-24,27-31,43H,5,7-8,11-14,17-21H2,1-4H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t27?,28-,29-,30-,31+/m0/s1
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n/an/a 200n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50011705
PNG
(CHEMBL173204 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C36H54N6O6/c1-36(2,3)48-35(47)41-29(20-25-15-9-6-10-16-25)32(44)40-30(21-26-22-37-23-38-26)33(45)39-28(19-24-13-7-5-8-14-24)31(43)27-17-11-12-18-42(4)34(27)46/h6,9-10,15-16,22-24,27-31,43H,5,7-8,11-14,17-21H2,1-4H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t27?,28-,29-,30-,31+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022040
PNG
(CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human kidney renin


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022040
PNG
(CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against nicotinic acetylcholine receptor alpha4-beta4 using [3H]epibatidine as radioligand expressed in HEK293 cells or tsA cells


J Med Chem 28: 1779-90 (1986)


Article DOI: 10.1021/jm00150a007
BindingDB Entry DOI: 10.7270/Q2FJ2HC2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022040
PNG
(CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney renin


J Med Chem 31: 1918-23 (1988)


Article DOI: 10.1021/jm00118a009
BindingDB Entry DOI: 10.7270/Q24Q7T14
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016033
PNG
(CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 31: 1918-23 (1988)


Article DOI: 10.1021/jm00118a009
BindingDB Entry DOI: 10.7270/Q24Q7T14
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022040
PNG
(CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 31: 1918-23 (1988)


Article DOI: 10.1021/jm00118a009
BindingDB Entry DOI: 10.7270/Q24Q7T14
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016033
PNG
(CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney renin


J Med Chem 31: 1918-23 (1988)


Article DOI: 10.1021/jm00118a009
BindingDB Entry DOI: 10.7270/Q24Q7T14
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 10n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 9.30n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011695
PNG
(CHEMBL170287 | {1-[1-[1-Cyclohexylmethyl-2-(5-ethy...)
Show SMILES CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h8,11-12,15-16,21-23,26-31,43H,6-7,9-10,13-14,17-20H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
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n/an/a 11n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 2.40n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011704
PNG
(CHEMBL170504 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H54N6O6/c1-35(2,3)48-34(47)41-28(18-24-15-11-8-12-16-24)31(44)40-29(19-25-21-37-22-38-25)32(45)39-27(17-23-13-9-7-10-14-23)30(43)26-20-36(4,5)42(6)33(26)46/h8,11-12,15-16,21-23,26-30,43H,7,9-10,13-14,17-20H2,1-6H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006194
PNG
(CHEMBL48481 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy-...)
Show SMILES CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C39H62N6O6/c1-7-8-19-35(47)42-30(26(2)3)23-34(46)31(20-27-15-11-9-12-16-27)43-37(49)33(22-29-24-40-25-41-29)44-36(48)32(21-28-17-13-10-14-18-28)45-38(50)51-39(4,5)6/h10,13-14,17-18,24-27,30-34,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,47)(H,43,49)(H,44,48)(H,45,50)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 6n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro potency against human plasma renin at a pH of 7.4


J Med Chem 35: 1735-46 (1992)


Article DOI: 10.1021/jm00088a007
BindingDB Entry DOI: 10.7270/Q27943MQ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022040
PNG
(CHEMBL3085571 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C43H62N8O8/c1-26(2)18-31(36(52)23-37(53)47-33(19-27(3)4)39(55)49-32(38(44)54)20-28-14-10-8-11-15-28)48-41(57)35(22-30-24-45-25-46-30)50-40(56)34(21-29-16-12-9-13-17-29)51-42(58)59-43(5,6)7/h8-17,24-27,31-36,52H,18-23H2,1-7H3,(H2,44,54)(H,45,46)(H,47,53)(H,48,57)(H,49,55)(H,50,56)(H,51,58)/t31-,32-,33-,34-,35-,36-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 31: 1918-23 (1988)


Article DOI: 10.1021/jm00118a009
BindingDB Entry DOI: 10.7270/Q24Q7T14
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016033
PNG
(CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of human plasma renin


J Med Chem 31: 1918-23 (1988)


Article DOI: 10.1021/jm00118a009
BindingDB Entry DOI: 10.7270/Q24Q7T14
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50016033
PNG
(CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 838-45 (1990)


Article DOI: 10.1021/jm00164a058
BindingDB Entry DOI: 10.7270/Q2T152M6
More data for this
Ligand-Target Pair
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