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Compile Data Set for Download or QSAR

Found 4501 hits Enz. Inhib. hit(s) with Target = 'Renin'   
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))
BDBM50406410
PNG
(CHEMBL2062123 | U-77647E)
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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C40H62N8O7/c1-8-25(6)35(36(41)51)47-37(52)29(24(4)5)20-34(50)30(17-23(2)3)44-39(54)32(19-28-21-42-22-43-28)45-38(53)31(18-27-13-10-9-11-14-27)46-40(55)33-15-12-16-48(33)26(7)49/h9-11,13-14,21-25,29-35,50H,8,12,15-20H2,1-7H3,(H2,41,51)(H,42,43)(H,44,54)(H,45,53)(H,46,55)(H,47,52)/t25-,29-,30-,31-,32-,33+,34-,35-/m0/s1
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n/an/an/a 1.30n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50025900
PNG
(CHEMBL438100 | Iva-His-Pro-Phe-His-Sta-Ile-Phe-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)CC(O)[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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H76N12O9/c1-7-34(6)48(53(74)62-40(49(55)70)23-35-15-10-8-11-16-35)65-47(69)27-45(67)39(21-32(2)3)61-51(72)42(25-37-28-56-30-58-37)63-50(71)41(24-36-17-12-9-13-18-36)64-52(73)44-19-14-20-66(44)54(75)43(26-38-29-57-31-59-38)60-46(68)22-33(4)5/h8-13,15-18,28-34,39-45,48,67H,7,14,19-27H2,1-6H3,(H2,55,70)(H,56,58)(H,57,59)(H,60,68)(H,61,72)(H,62,74)(H,63,71)(H,64,73)(H,65,69)/t34-,39-,40-,41-,42-,43-,44-,45?,48-/m0/s1
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n/an/an/a 1.70n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50406408
PNG
(CHEMBL2062128 | U-77451E)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O
Show InChI InChI=1S/C45H58N8O5/c1-4-31(2)27-48-42(55)38(24-34-17-10-6-11-18-34)47-29-37(23-33-15-8-5-9-16-33)50-43(56)40(26-36-28-46-30-49-36)51-44(57)39(25-35-19-12-7-13-20-35)52-45(58)41-21-14-22-53(41)32(3)54/h5-13,15-20,28,30-31,37-41,47H,4,14,21-27,29H2,1-3H3,(H,46,49)(H,48,55)(H,50,56)(H,51,57)(H,52,58)/t31?,37-,38-,39-,40-,41-/m0/s1
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n/an/an/a 2.5n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50406401
PNG
(CHEMBL2062122 | U-77646E)
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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C40H62N8O7/c1-8-25(6)35(36(41)51)47-37(52)29(24(4)5)20-34(50)30(17-23(2)3)44-39(54)32(19-28-21-42-22-43-28)45-38(53)31(18-27-13-10-9-11-14-27)46-40(55)33-15-12-16-48(33)26(7)49/h9-11,13-14,21-25,29-35,50H,8,12,15-20H2,1-7H3,(H2,41,51)(H,42,43)(H,44,54)(H,45,53)(H,46,55)(H,47,52)/t25-,29-,30-,31-,32-,33-,34-,35-/m0/s1
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n/an/an/a 5.40n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
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/an/a 8n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50406405
PNG
(CHEMBL2062124 | U-72409E)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[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(C)=O)C(N)=O
Show InChI InChI=1S/C42H61N11O8/c1-6-25(4)37(38(43)57)52-36(56)19-35(55)30(15-24(2)3)49-40(59)32(17-28-20-44-22-46-28)50-39(58)31(16-27-11-8-7-9-12-27)51-41(60)34-13-10-14-53(34)42(61)33(48-26(5)54)18-29-21-45-23-47-29/h7-9,11-12,20-25,30-35,37,55H,6,10,13-19H2,1-5H3,(H2,43,57)(H,44,46)(H,45,47)(H,48,54)(H,49,59)(H,50,58)(H,51,60)(H,52,56)/t25-,30-,31-,32-,33-,34-,35-,37-/m0/s1
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n/an/an/a 23n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50014096
PNG
(1-Acetyl-pyrrolidine-2-carboxylic acid {1-[1-{1-[(...)
Show SMILES CC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CNC(Cc1ccccc1)C(N)=O)Cc1ccccc1
Show InChI InChI=1S/C40H48N8O5/c1-27(49)48-19-11-18-36(48)40(53)47-34(22-30-16-9-4-10-17-30)39(52)46-35(23-31-24-42-26-44-31)38(51)45-32(20-28-12-5-2-6-13-28)25-43-33(37(41)50)21-29-14-7-3-8-15-29/h2-10,12-17,24,26,32-36,43H,11,18-23,25H2,1H3,(H2,41,50)(H,42,44)(H,45,51)(H,46,52)(H,47,53)
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n/an/an/a 29n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
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))
BDBM50406403
PNG
(CHEMBL2062121 | U-72408E)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O
Show InChI InChI=1S/C36H54N8O7/c1-6-22(4)32(33(37)48)43-31(47)18-30(46)26(15-21(2)3)40-35(50)28(17-25-19-38-20-39-25)41-34(49)27(16-24-11-8-7-9-12-24)42-36(51)29-13-10-14-44(29)23(5)45/h7-9,11-12,19-22,26-30,32,46H,6,10,13-18H2,1-5H3,(H2,37,48)(H,38,39)(H,40,50)(H,41,49)(H,42,51)(H,43,47)/t22-,26-,27-,28-,29-,30-,32-/m0/s1
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n/an/an/a 98n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50406406
PNG
(CHEMBL2062129 | U-72407E)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C31H47N7O6/c1-6-19(4)28(29(32)42)38-27(41)15-26(40)23(12-18(2)3)36-31(44)25(14-22-16-33-17-34-22)37-30(43)24(35-20(5)39)13-21-10-8-7-9-11-21/h7-11,16-19,23-26,28,40H,6,12-15H2,1-5H3,(H2,32,42)(H,33,34)(H,35,39)(H,36,44)(H,37,43)(H,38,41)/t19-,23-,24-,25-,26-,28-/m0/s1
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n/an/an/a 204n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50406409
PNG
(CHEMBL2062125 | U-73777E)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
Show InChI InChI=1S/C35H41N7O4/c1-24(43)40-31(19-27-15-9-4-10-16-27)35(46)42-32(20-28-21-37-23-39-28)34(45)41-29(17-25-11-5-2-6-12-25)22-38-30(33(36)44)18-26-13-7-3-8-14-26/h2-16,21,23,29-32,38H,17-20,22H2,1H3,(H2,36,44)(H,37,39)(H,40,43)(H,41,45)(H,42,46)/t29-,30-,31-,32-/m0/s1
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n/an/an/a 220n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
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/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
Renin


(Homo sapiens (human))
BDBM50406402
PNG
(CHEMBL2062126 | U-80631E)
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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C35H55N7O6/c1-8-22(6)31(32(36)45)42-33(46)26(21(4)5)17-30(44)27(14-20(2)3)40-35(48)29(16-25-18-37-19-38-25)41-34(47)28(39-23(7)43)15-24-12-10-9-11-13-24/h9-13,18-22,26-31,44H,8,14-17H2,1-7H3,(H2,36,45)(H,37,38)(H,39,43)(H,40,48)(H,41,47)(H,42,46)/t22-,26-,27-,28-,29-,30-,31-/m0/s1
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n/an/an/a 370n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50406404
PNG
(CHEMBL2028834 | U-62168E)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)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(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C67H87N17O11/c1-3-41(2)57(65(92)81-54(33-46-36-70-39-74-46)61(88)76-49(67(94)95)23-13-14-26-68)83-63(90)52(31-44-21-11-6-12-22-44)78-59(86)50(29-42-17-7-4-8-18-42)77-62(89)53(32-45-35-69-38-73-45)79-60(87)51(30-43-19-9-5-10-20-43)80-64(91)56-25-16-28-84(56)66(93)55(34-47-37-71-40-75-47)82-58(85)48-24-15-27-72-48/h4-12,17-22,35-41,48-57,72H,3,13-16,23-34,68H2,1-2H3,(H,69,73)(H,70,74)(H,71,75)(H,76,88)(H,77,89)(H,78,86)(H,79,87)(H,80,91)(H,81,92)(H,82,85)(H,83,90)(H,94,95)/t41-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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n/an/an/a 810n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50406407
PNG
(CHEMBL2062127 | U-80215E)
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](Cc1cnc[nH]1)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C42H60N8O6S/c1-9-28(6)39(42(54)45-24-29-14-10-11-19-44-29)48-40(52)33(27(4)5)22-37(51)34(20-26(2)3)47-41(53)35(21-30-23-43-25-46-30)49-57(55,56)38-18-13-15-31-32(38)16-12-17-36(31)50(7)8/h10-19,23,25-28,33-35,37,39,49,51H,9,20-22,24H2,1-8H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)/t28-,33-,34-,35-,37-,39-/m0/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay


J Med Chem 33: 2080-6 (1990)


Article DOI: 10.1021/jm00170a006
BindingDB Entry DOI: 10.7270/Q2D50KX6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50427041
PNG
(CHEMBL2322210)
Show SMILES CC(O)CN1CC2C(C1)c1ccccc1Nc1ccccc21
Show InChI InChI=1S/C19H22N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,16-17,20,22H,10-12H2,1H3
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n/an/an/a>5.00E+5n/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by NMR titration analysis


J Med Chem 56: 2196-206 (2013)


Article DOI: 10.1021/jm301706j
BindingDB Entry DOI: 10.7270/Q25X2B8Z
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50427042
PNG
(CHEMBL2322211)
Show SMILES OC(CC1c2ccccc2Sc2ccccc12)CN1CCCC1
Show InChI InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2
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n/an/an/a>5.00E+5n/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by NMR titration analysis


J Med Chem 56: 2196-206 (2013)


Article DOI: 10.1021/jm301706j
BindingDB Entry DOI: 10.7270/Q25X2B8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50025935
PNG
(CHEMBL301994 | {1-[1-(1-{2-[1-(Benzylamino-methyl)...)
Show SMILES CC(C)CC(CNCc1ccccc1)NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H63N5O6/c1-30(2)23-35(29-45-28-34-21-15-10-16-22-34)46-40(51)27-39(50)36(24-31(3)4)47-41(52)37(25-32-17-11-8-12-18-32)48-42(53)38(26-33-19-13-9-14-20-33)49-43(54)55-44(5,6)7/h8-22,30-31,35-39,45,50H,23-29H2,1-7H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)
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0.0260n/an/an/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: 1755-6 (1986)


Article DOI: 10.1021/jm00150a001
BindingDB Entry DOI: 10.7270/Q2P26X56
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50368278
PNG
(CHEMBL1790497)
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](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition constants using recombinant human renin assay


J Med Chem 34: 2107-12 (1991)


Article DOI: 10.1021/jm00111a028
BindingDB Entry DOI: 10.7270/Q2HQ40J6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50023090
PNG
(Boc-Phe-His-Sta-Leu-4-amido-1-benzylpiperidine | C...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C46H68N8O7/c1-30(2)22-36(40(55)26-41(56)50-37(23-31(3)4)42(57)49-34-18-20-54(21-19-34)28-33-16-12-9-13-17-33)51-44(59)39(25-35-27-47-29-48-35)52-43(58)38(24-32-14-10-8-11-15-32)53-45(60)61-46(5,6)7/h8-17,27,29-31,34,36-40,55H,18-26,28H2,1-7H3,(H,47,48)(H,49,57)(H,50,56)(H,51,59)(H,52,58)(H,53,60)/t36?,37-,38-,39-,40?/m0/s1
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0.0400n/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))
BDBM50368274
PNG
(CHEMBL1790492)
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](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C51H69N9O7S/c1-9-34(6)47(51(65)54-30-36-19-13-14-24-53-36)58-48(62)40(33(4)5)28-45(61)41(25-32(2)3)56-49(63)42(27-37-29-52-31-55-37)57-50(64)43(26-35-17-11-10-12-18-35)59-68(66,67)46-23-16-20-38-39(46)21-15-22-44(38)60(7)8/h10-24,29,31-34,40-43,45,47,59,61H,9,25-28,30H2,1-8H3,(H,52,55)(H,54,65)(H,56,63)(H,57,64)(H,58,62)/t34-,40-,41-,42-,43+,45-,47-/m0/s1
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0.0430n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition constants using recombinant human renin assay


J Med Chem 34: 2107-12 (1991)


Article DOI: 10.1021/jm00111a028
BindingDB Entry DOI: 10.7270/Q2HQ40J6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50012322
PNG
(CHEMBL264524 | N-(2-Hydroxy-1,1-bis-hydroxymethyl-...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NC(CO)(CO)CO)C(C)C)C(=O)NCc1cccc[n+]1[O-]
Show InChI InChI=1S/C50H76N10O11/c1-8-33(6)43(47(68)52-26-36-17-12-13-20-60(36)71)56-44(65)37(32(4)5)24-42(64)38(21-31(2)3)54-46(67)41(23-35-25-51-30-53-35)58(7)48(69)39(22-34-15-10-9-11-16-34)55-45(66)40-18-14-19-59(40)49(70)57-50(27-61,28-62)29-63/h9-13,15-17,20,25,30-33,37-43,61-64H,8,14,18-19,21-24,26-29H2,1-7H3,(H,51,53)(H,52,68)(H,54,67)(H,55,66)(H,56,65)(H,57,70)/t33?,37-,38-,39-,40-,41-,42-,43-/m0/s1
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0.0510n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition constants using recombinant human renin assay


J Med Chem 34: 2107-12 (1991)


Article DOI: 10.1021/jm00111a028
BindingDB Entry DOI: 10.7270/Q2HQ40J6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50023090
PNG
(Boc-Phe-His-Sta-Leu-4-amido-1-benzylpiperidine | C...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C46H68N8O7/c1-30(2)22-36(40(55)26-41(56)50-37(23-31(3)4)42(57)49-34-18-20-54(21-19-34)28-33-16-12-9-13-17-33)51-44(59)39(25-35-27-47-29-48-35)52-43(58)38(24-32-14-10-8-11-15-32)53-45(60)61-46(5,6)7/h8-17,27,29-31,34,36-40,55H,18-26,28H2,1-7H3,(H,47,48)(H,49,57)(H,50,56)(H,51,59)(H,52,58)(H,53,60)/t36?,37-,38-,39-,40?/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay 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))
BDBM50025934
PNG
(CHEMBL48572 | {1-[1-(1-{2-[1-(1-Benzyl-piperidin-4...)
Show SMILES CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)NC(CC(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C46H68N8O7/c1-30(2)22-36(40(55)26-41(56)50-37(23-31(3)4)42(57)49-34-18-20-54(21-19-34)28-33-16-12-9-13-17-33)51-44(59)39(25-35-27-47-29-48-35)52-43(58)38(24-32-14-10-8-11-15-32)53-45(60)61-46(5,6)7/h8-17,27,29-31,34,36-40,55H,18-26,28H2,1-7H3,(H,47,48)(H,49,57)(H,50,56)(H,51,59)(H,52,58)(H,53,60)
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0.0640n/an/an/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: 1755-6 (1986)


Article DOI: 10.1021/jm00150a001
BindingDB Entry DOI: 10.7270/Q2P26X56
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50023094
PNG
(Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31(3)4)46(61)55-42(33-19-13-9-14-20-33)43(58)34-21-15-10-16-22-34)52-45(60)39(26-35-28-49-29-50-35)53-44(59)38(25-32-17-11-8-12-18-32)54-47(62)63-48(5,6)7/h8-22,28-31,36-40,42-43,56,58H,23-27H2,1-7H3,(H,49,50)(H,51,57)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t36?,37-,38-,39-,40?,42?,43?/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay 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))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
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0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
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0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of rhesus monkey plasma 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))
BDBM50023094
PNG
(Boc-Phe-His-Sta-Leu-erythro-1,2-diphenyl-2-hydroxy...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C48H65N7O8/c1-30(2)23-36(40(56)27-41(57)51-37(24-31(3)4)46(61)55-42(33-19-13-9-14-20-33)43(58)34-21-15-10-16-22-34)52-45(60)39(26-35-28-49-29-50-35)53-44(59)38(25-32-17-11-8-12-18-32)54-47(62)63-48(5,6)7/h8-22,28-31,36-40,42-43,56,58H,23-27H2,1-7H3,(H,49,50)(H,51,57)(H,52,60)(H,53,59)(H,54,62)(H,55,61)/t36?,37-,38-,39-,40?,42?,43?/m0/s1
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0.200n/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))
BDBM50025937
PNG
(CHEMBL3144417 | CHEMBL50944 | {1-[1-{3-[1-(1-Carba...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H62N8O8/c1-4-60-44(59)52-36(23-31-18-12-7-13-19-31)42(57)51-37(24-32-26-46-27-47-32)43(58)49-33(21-29-14-8-5-9-15-29)38(53)25-39(54)48-35(20-28(2)3)41(56)50-34(40(45)55)22-30-16-10-6-11-17-30/h6-7,10-13,16-19,26-29,33-38,53H,4-5,8-9,14-15,20-25H2,1-3H3,(H2,45,55)(H,46,47)(H,48,54)(H,49,58)(H,50,56)(H,51,57)(H,52,59)
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0.520n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
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0.540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of rabbit plasma 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))
BDBM50065428
PNG
(CHEMBL3401350)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1
Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM17941
PNG
((2S,4S,5S)-5-[(2S)-2-[(2S)-2-benzyl-3-[(2-methylpr...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](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+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic protease renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50077669
PNG
((S)-2-Benzyl-N-[(S)-1-((1S,2R,3S)-1-cyclohexylmeth...)
Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
Show InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic protease renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50025945
PNG
(CHEMBL3144416 | CHEMBL557742 | {1-[1-{3-[1-(1-Carb...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C46H66N8O8/c1-29(2)21-36(42(58)52-35(41(47)57)23-31-17-11-7-12-18-31)50-40(56)26-39(55)34(22-30-15-9-6-10-16-30)51-44(60)38(25-33-27-48-28-49-33)53-43(59)37(24-32-19-13-8-14-20-32)54-45(61)62-46(3,4)5/h7-8,11-14,17-20,27-30,34-39,55H,6,9-10,15-16,21-26H2,1-5H3,(H2,47,57)(H,48,49)(H,50,56)(H,51,60)(H,52,58)(H,53,59)(H,54,61)
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0.880n/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
Renin


(Homo sapiens (human))
BDBM50023095
PNG
(Boc-Phe-His-Sta-Leu-(+)-alpha-naphthylthylamide | ...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccc2ccccc2c1
Show InChI InChI=1S/C46H63N7O7/c1-28(2)20-36(40(54)25-41(55)50-37(21-29(3)4)42(56)49-30(5)33-19-18-32-16-12-13-17-34(32)23-33)51-44(58)39(24-35-26-47-27-48-35)52-43(57)38(22-31-14-10-9-11-15-31)53-45(59)60-46(6,7)8/h9-19,23,26-30,36-40,54H,20-22,24-25H2,1-8H3,(H,47,48)(H,49,56)(H,50,55)(H,51,58)(H,52,57)(H,53,59)/t30?,36?,37-,38-,39-,40?/m0/s1
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0.980n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay 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))
BDBM50027362
PNG
(1-[2-(Hydroxy-phenoxy-phosphorylamino)-propionyl]-...)
Show SMILES C[C@H](NP(O)(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C14H19N2O6P/c1-10(13(17)16-9-5-8-12(16)14(18)19)15-23(20,21)22-11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,18,19)(H2,15,20,21)/t10-,12-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antihypertensive activity against human renin


J Med Chem 24: 355-61 (1981)


Article DOI: 10.1021/jm00136a001
BindingDB Entry DOI: 10.7270/Q2PC32XP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50025941
PNG
(CHEMBL3144415 | CHEMBL50966 | {1-[1-{3-[1-(1-Carba...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H64N8O8/c1-28(2)20-36(42(57)51-35(41(46)56)22-31-16-10-6-11-17-31)49-40(55)25-39(54)34(21-30-14-8-5-9-15-30)50-44(59)38(24-33-26-47-27-48-33)52-43(58)37(53-45(60)61-29(3)4)23-32-18-12-7-13-19-32/h6-7,10-13,16-19,26-30,34-39,54H,5,8-9,14-15,20-25H2,1-4H3,(H2,46,56)(H,47,48)(H,49,55)(H,50,59)(H,51,57)(H,52,58)(H,53,60)
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human plasma 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))
BDBM50021129
PNG
(1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-p...)
Show SMILES C[C@H](NC(CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14?,15-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antihypertensive activity against human renin


J Med Chem 24: 355-61 (1981)


Article DOI: 10.1021/jm00136a001
BindingDB Entry DOI: 10.7270/Q2PC32XP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50023091
PNG
(CHEMBL269752 | Iva-His-Pro-Phe-His-Sta-Leu-Phe-NH2)
Show SMILES CC[C@](C)(N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C54H77N13O9/c1-7-54(6,56)53(76)66-43(26-37-29-58-31-60-37)52(75)67-20-14-19-44(67)51(74)65-41(24-35-17-12-9-13-18-35)49(72)64-42(25-36-28-57-30-59-36)50(73)62-38(21-32(2)3)45(68)27-46(69)61-40(22-33(4)5)48(71)63-39(47(55)70)23-34-15-10-8-11-16-34/h8-13,15-18,28-33,38-45,68H,7,14,19-27,56H2,1-6H3,(H2,55,70)(H,57,59)(H,58,60)(H,61,69)(H,62,73)(H,63,71)(H,64,72)(H,65,74)(H,66,76)/t38?,39-,40-,41-,42-,43-,44-,45?,54-/m0/s1
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1.5n/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))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antihypertensive activity against human renin


J Med Chem 24: 355-61 (1981)


Article DOI: 10.1021/jm00136a001
BindingDB Entry DOI: 10.7270/Q2PC32XP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50281638
PNG
((2S,4S,5S)-6-Cyclohexyl-4-hydroxy-5-{(S)-3-(1H-imi...)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C45H61N7O6/c1-5-30(4)42(45(57)48-26-33-18-11-12-21-47-33)52-43(55)36(29(2)3)24-39(53)37(22-31-14-7-6-8-15-31)51-44(56)38(23-34-25-46-28-49-34)50-41(54)27-58-40-20-13-17-32-16-9-10-19-35(32)40/h9-13,16-21,25,28-31,36-39,42,53H,5-8,14-15,22-24,26-27H2,1-4H3,(H,46,49)(H,48,57)(H,50,54)(H,51,56)(H,52,55)/t30?,36-,37-,38-,39-,42-/m0/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for aspartyl protease inhibition selectivity relative to renin


Bioorg Med Chem Lett 3: 819-824 (1993)


Article DOI: 10.1016/S0960-894X(00)80673-3
BindingDB Entry DOI: 10.7270/Q2NS0VCQ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50212827
PNG
(CHEMBL3350189)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,41+,42+/m0/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for aspartyl protease inhibition selectivity relative to renin


Bioorg Med Chem Lett 3: 819-824 (1993)


Article DOI: 10.1016/S0960-894X(00)80673-3
BindingDB Entry DOI: 10.7270/Q2NS0VCQ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50065395
PNG
(CHEMBL3401345)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2CC(CC2=O)c2cccc(Cl)c2)C(=N)N1
Show InChI InChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)/t19?,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50065426
PNG
(CHEMBL3401348)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1
Show InChI InChI=1S/C24H30N4O2/c1-16(2)24(4)14-21(29)28(23(25)27-24)15-18-9-8-12-20(13-18)22(30)26-17(3)19-10-6-5-7-11-19/h5-13,16-17H,14-15H2,1-4H3,(H2,25,27)(H,26,30)/t17-,24-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50333945
PNG
((S)-N-((S)-Benzylcarbamoyl-isopropylsulfanyl-methy...)
Show SMILES CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(NC(=O)c2cc(cc(c2)C(=O)N1)N(C)S(C)(=O)=O)c1ccccc1)C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C45H55N5O8S2/c1-28(2)37(43(54)49-45(59-29(3)4)44(55)46-25-30-14-9-7-10-15-30)24-39(51)38-27-58-26-31-16-13-19-33(20-31)40(32-17-11-8-12-18-32)48-42(53)35-21-34(41(52)47-38)22-36(23-35)50(5)60(6,56)57/h7-23,28-29,37-40,45,51H,24-27H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t37-,38-,39-,40?,45-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibition of renin


Bioorg Med Chem Lett 21: 358-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.140
BindingDB Entry DOI: 10.7270/Q2HM58RJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50025932
PNG
(CHEMBL48627 | Nitrate salt of {1-[1-(1-{2-[1-(1-Ca...)
Show SMILES CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)NC(CC(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
Show InChI InChI=1S/C43H64N10O7/c1-26(2)16-32(36(54)21-37(55)50-33(17-27(3)4)38(56)47-22-29-14-11-15-30(18-29)23-48-41(44)45)51-40(58)35(20-31-24-46-25-49-31)52-39(57)34(19-28-12-9-8-10-13-28)53-42(59)60-43(5,6)7/h8-15,18,24-27,32-36,54H,16-17,19-23H2,1-7H3,(H,46,49)(H,47,56)(H,50,55)(H,51,58)(H,52,57)(H,53,59)(H4,44,45,48)
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3.60n/an/an/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: 1755-6 (1986)


Article DOI: 10.1021/jm00150a001
BindingDB Entry DOI: 10.7270/Q2P26X56
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50405190
PNG
(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)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)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
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3.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against nicotinic acetylcholine receptor alpha3-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))
BDBM50023050
PNG
(CHEMBL40928 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phenyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)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/C46H64N6O8/c1-29(2)23-34(39(53)28-40(54)48-36(24-30(3)4)42(56)50-35(41(47)55)25-31-17-11-8-12-18-31)49-43(57)37(26-32-19-13-9-14-20-32)51-44(58)38(27-33-21-15-10-16-22-33)52-45(59)60-46(5,6)7/h8-22,29-30,34-39,53H,23-28H2,1-7H3,(H2,47,55)(H,48,54)(H,49,57)(H,50,56)(H,51,58)(H,52,59)/t34-,35-,36-,37-,38-,39-/m0/s1
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4.80n/an/an/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: 1755-6 (1986)


Article DOI: 10.1021/jm00150a001
BindingDB Entry DOI: 10.7270/Q2P26X56
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50065424
PNG
(CHEMBL3401346)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1
Show InChI InChI=1S/C24H29N5O2/c1-16(2)24(3)13-22(31)29(23(25)27-24)14-17-9-10-26-20(11-17)28-15-19(12-21(28)30)18-7-5-4-6-8-18/h4-11,16,19H,12-15H2,1-3H3,(H2,25,27)/t19-,24-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50023096
PNG
(Boc-Phe-His-Sta-Leu-(+)-alpha-phenylthylamide | CH...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C42H61N7O7/c1-26(2)19-32(36(50)23-37(51)46-33(20-27(3)4)38(52)45-28(5)30-17-13-10-14-18-30)47-40(54)35(22-31-24-43-25-44-31)48-39(53)34(21-29-15-11-9-12-16-29)49-41(55)56-42(6,7)8/h9-18,24-28,32-36,50H,19-23H2,1-8H3,(H,43,44)(H,45,52)(H,46,51)(H,47,54)(H,48,53)(H,49,55)/t28?,32?,33-,34-,35-,36?/m0/s1
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6n/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
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