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Compile Data Set for Download or QSAR

Found 55 hits with Last Name = 'gormley' and Initial = 'jj'   
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))
BDBM50014134
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-6-phenyl-[1,4]dia...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C42H52N6O5/c1-28(2)22-24-44-40(51)35(26-31-27-45-34-18-10-9-17-32(31)34)46-41(52)37(19-11-12-23-43)48-38(49)21-20-33(30-15-7-4-8-16-30)39(50)47-36(42(48)53)25-29-13-5-3-6-14-29/h3-10,13-18,27-28,33,35-37,45H,11-12,19-26,43H2,1-2H3,(H,44,51)(H,46,52)(H,47,50)/t33?,35-,36-,37-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014119
PNG
(6-Amino-2-[3-benzyl-6-(2,2-dimethyl-propylamino)-2...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C41H59N7O5/c1-27(2)20-22-43-37(50)33(24-29-25-44-31-16-10-9-15-30(29)31)46-39(52)35(17-11-12-21-42)48-36(49)19-18-32(45-26-41(3,4)5)38(51)47-34(40(48)53)23-28-13-7-6-8-14-28/h6-10,13-16,25,27,32-35,44-45H,11-12,17-24,26,42H2,1-5H3,(H,43,50)(H,46,52)(H,47,51)/t32-,33+,34-,35+/m1/s1
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n/an/a 63n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014128
PNG
(6-Amino-2-[3-benzyl-6-(2-methyl-butylamino)-2,5,9-...)
Show SMILES CCC(C)CN[C@@H]1CCC(=O)N([C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCC(C)C)C(=O)[C@@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C41H59N7O5/c1-5-28(4)25-44-33-18-19-37(49)48(41(53)35(47-39(33)51)23-29-13-7-6-8-14-29)36(17-11-12-21-42)40(52)46-34(38(50)43-22-20-27(2)3)24-30-26-45-32-16-10-9-15-31(30)32/h6-10,13-16,26-28,33-36,44-45H,5,11-12,17-25,42H2,1-4H3,(H,43,50)(H,46,52)(H,47,51)/t28?,33-,34+,35-,36+/m1/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014120
PNG
((1-{5-Amino-1-[2-(1H-indol-3-yl)-1-(3-methyl-butyl...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OC(C)(C)C)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C41H57N7O7/c1-26(2)20-22-43-36(50)32(24-28-25-44-30-16-10-9-15-29(28)30)45-38(52)34(17-11-12-21-42)48-35(49)19-18-31(47-40(54)55-41(3,4)5)37(51)46-33(39(48)53)23-27-13-7-6-8-14-27/h6-10,13-16,18-19,25-26,32,34,40,44,47,49,53-54H,11-12,17,20-24,42H2,1-5H3,(H,43,50)(H,45,52)(H,46,51)/b31-18+,35-19+,39-33+/t32-,34-,40?/m0/s1
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n/an/a 210n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014133
PNG
(6-Amino-2-(3-benzyl-7-methyl-2,5,9-trioxo-[1,4]dia...)
Show SMILES CC(C)CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC(C)CC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C39H54N6O5/c1-25(2)18-27(4)23-42-37(48)32(22-29-24-41-31-15-9-8-14-30(29)31)44-38(49)34(16-10-11-17-40)45-36(47)20-26(3)19-35(46)43-33(39(45)50)21-28-12-6-5-7-13-28/h5-9,12-15,24-27,32-34,41H,10-11,16-23,40H2,1-4H3,(H,42,48)(H,43,46)(H,44,49)/t26?,27?,32-,33-,34-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014130
PNG
(2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylam...)
Show SMILES COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C51H66N8O10S/c1-32(2)27-40(46(62)54-39(24-26-70-4)50(66)68-3)55-47(63)41(29-35-30-53-37-20-12-11-19-36(35)37)56-48(64)43(21-13-14-25-52)59-44(60)23-22-38(58-51(67)69-31-34-17-9-6-10-18-34)45(61)57-42(49(59)65)28-33-15-7-5-8-16-33/h5-12,15-20,22-23,30,32,39-41,43,51,53,58,60,65,67H,13-14,21,24-29,31,52H2,1-4H3,(H,54,62)(H,55,63)(H,56,64)(H,57,61)/b38-22+,44-23+,49-42+/t39-,40+,41+,43+,51?/m1/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014126
PNG
(2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylam...)
Show SMILES COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C49H62N8O10/c1-30(2)25-38(44(60)52-31(3)48(64)66-4)53-45(61)39(27-34-28-51-36-20-12-11-19-35(34)36)54-46(62)41(21-13-14-24-50)57-42(58)23-22-37(56-49(65)67-29-33-17-9-6-10-18-33)43(59)55-40(47(57)63)26-32-15-7-5-8-16-32/h5-12,15-20,22-23,28,30-31,38-39,41,49,51,56,58,63,65H,13-14,21,24-27,29,50H2,1-4H3,(H,52,60)(H,53,61)(H,54,62)(H,55,59)/b37-22+,42-23+,47-40+/t31-,38+,39+,41+,49?/m1/s1
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n/an/a 320n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014115
PNG
((1-{5-Amino-1-[2-(1H-indol-3-yl)-1-(3-methyl-1-met...)
Show SMILES CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C46H58N8O8/c1-29(2)24-36(41(56)48-3)50-43(58)37(26-32-27-49-34-19-11-10-18-33(32)34)51-44(59)39(20-12-13-23-47)54-40(55)22-21-35(53-46(61)62-28-31-16-8-5-9-17-31)42(57)52-38(45(54)60)25-30-14-6-4-7-15-30/h4-11,14-19,21-22,27,29,36-37,39,46,49,53,55,60-61H,12-13,20,23-26,28,47H2,1-3H3,(H,48,56)(H,50,58)(H,51,59)(H,52,57)/b35-21+,40-22+,45-38+/t36-,37-,39-,46?/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014134
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-6-phenyl-[1,4]dia...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C42H52N6O5/c1-28(2)22-24-44-40(51)35(26-31-27-45-34-18-10-9-17-32(31)34)46-41(52)37(19-11-12-23-43)48-38(49)21-20-33(30-15-7-4-8-16-30)39(50)47-36(42(48)53)25-29-13-5-3-6-14-29/h3-10,13-18,27-28,33,35-37,45H,11-12,19-26,43H2,1-2H3,(H,44,51)(H,46,52)(H,47,50)/t33?,35-,36-,37-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014117
PNG
(2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylam...)
Show SMILES COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)OC
Show InChI InChI=1S/C50H62N8O12/c1-30(2)25-37(45(62)57-42(48(65)68-3)49(66)69-4)53-44(61)38(27-33-28-52-35-20-12-11-19-34(33)35)54-46(63)40(21-13-14-24-51)58-41(59)23-22-36(56-50(67)70-29-32-17-9-6-10-18-32)43(60)55-39(47(58)64)26-31-15-7-5-8-16-31/h5-12,15-20,22-23,28,30,37-38,40,42,50,52,56,59,64,67H,13-14,21,24-27,29,51H2,1-4H3,(H,53,61)(H,54,63)(H,55,60)(H,57,62)/b36-22+,41-23+,47-39+/t37-,38-,40-,50?/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014118
PNG
(6-Amino-2-[3-benzyl-2,5,9-trioxo-6-(2-phenoxy-acet...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)COc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C44H55N7O7/c1-29(2)22-24-46-41(54)36(26-31-27-47-34-18-10-9-17-33(31)34)49-43(56)38(19-11-12-23-45)51-40(53)21-20-35(48-39(52)28-58-32-15-7-4-8-16-32)42(55)50-37(44(51)57)25-30-13-5-3-6-14-30/h3-10,13-18,27,29,35-38,47H,11-12,19-26,28,45H2,1-2H3,(H,46,54)(H,48,52)(H,49,56)(H,50,55)/t35-,36+,37-,38+/m1/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014137
PNG
(6-Amino-2-(3-benzyl-8-isobutyl-2,5,9-trioxo-[1,4,7...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](CC(C)C)NCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C39H55N7O5/c1-25(2)17-19-41-36(48)31(22-28-23-42-30-15-9-8-14-29(28)30)45-37(49)34(16-10-11-18-40)46-38(50)32(20-26(3)4)43-24-35(47)44-33(39(46)51)21-27-12-6-5-7-13-27/h5-9,12-15,23,25-26,31-34,42-43H,10-11,16-22,24,40H2,1-4H3,(H,41,48)(H,44,47)(H,45,49)/t31-,32-,33-,34-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014125
PNG
(2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylam...)
Show SMILES COC(=O)C(CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C51H66N8O10S/c1-32(2)27-40(46(62)54-39(24-26-70-4)50(66)68-3)55-47(63)41(29-35-30-53-37-20-12-11-19-36(35)37)56-48(64)43(21-13-14-25-52)59-44(60)23-22-38(58-51(67)69-31-34-17-9-6-10-18-34)45(61)57-42(49(59)65)28-33-15-7-5-8-16-33/h5-12,15-20,22-23,30,32,39-41,43,51,53,58,60,65,67H,13-14,21,24-29,31,52H2,1-4H3,(H,54,62)(H,55,63)(H,56,64)(H,57,61)/b38-22+,44-23+,49-42+/t39?,40-,41-,43-,51?/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50016350
PNG
(CHEMBL412220 | N-alpha-Z-Arg-D-Pro-N-Epsolon-Z-Lys...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C88H118N20O17S/c1-54(2)46-66(75(111)100-65(84(120)121)39-45-126-3)101-78(114)69(49-59-51-97-61-33-17-16-32-60(59)61)104-77(113)68(48-56-26-10-5-11-27-56)103-76(112)67(47-55-24-8-4-9-25-55)102-74(110)62(35-20-41-94-85(90)91)98-79(115)70(50-73(89)109)105-81(117)72-38-23-43-107(72)82(118)63(34-18-19-40-96-87(122)124-52-57-28-12-6-13-29-57)99-80(116)71-37-22-44-108(71)83(119)64(36-21-42-95-86(92)93)106-88(123)125-53-58-30-14-7-15-31-58/h4-17,24-33,51,54,62-72,97H,18-23,34-50,52-53H2,1-3H3,(H2,89,109)(H,96,122)(H,98,115)(H,99,116)(H,100,111)(H,101,114)(H,102,110)(H,103,112)(H,104,113)(H,105,117)(H,106,123)(H,120,121)(H4,90,91,94)(H4,92,93,95)/t62-,63-,64-,65-,66-,67+,68-,69+,70-,71-,72-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Histamine releasing activity of Substance P from isolated rat peritoneal mast cells


J Med Chem 29: 1171-8 (1987)


Article DOI: 10.1021/jm00157a009
BindingDB Entry DOI: 10.7270/Q2DR2TGW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014116
PNG
(6-Amino-2-(3-benzyl-6-benzylamino-2,5,9-trioxo-[1,...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C43H55N7O5/c1-29(2)22-24-45-40(52)36(26-32-28-47-34-18-10-9-17-33(32)34)48-42(54)38(19-11-12-23-44)50-39(51)21-20-35(46-27-31-15-7-4-8-16-31)41(53)49-37(43(50)55)25-30-13-5-3-6-14-30/h3-10,13-18,28-29,35-38,46-47H,11-12,19-27,44H2,1-2H3,(H,45,52)(H,48,54)(H,49,53)/t35-,36+,37-,38+/m1/s1
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n/an/a 520n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50016353
PNG
(CHEMBL438404 | N-alpha-Z-Arg-D-Pro-N-Epsolon-Z-Lys...)
Show SMILES COC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C89H120N20O17S/c1-55(2)47-67(76(112)101-66(40-46-127-4)85(121)124-3)102-79(115)70(50-60-52-98-62-34-18-17-33-61(60)62)105-78(114)69(49-57-27-11-6-12-28-57)104-77(113)68(48-56-25-9-5-10-26-56)103-75(111)63(36-21-42-95-86(91)92)99-80(116)71(51-74(90)110)106-82(118)73-39-24-44-108(73)83(119)64(35-19-20-41-97-88(122)125-53-58-29-13-7-14-30-58)100-81(117)72-38-23-45-109(72)84(120)65(37-22-43-96-87(93)94)107-89(123)126-54-59-31-15-8-16-32-59/h5-18,25-34,52,55,63-73,98H,19-24,35-51,53-54H2,1-4H3,(H2,90,110)(H,97,122)(H,99,116)(H,100,117)(H,101,112)(H,102,115)(H,103,111)(H,104,113)(H,105,114)(H,106,118)(H,107,123)(H4,91,92,95)(H4,93,94,96)/t63-,64-,65-,66-,67-,68+,69-,70+,71-,72-,73-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Histamine releasing activity of Substance P from isolated rat peritoneal mast cells


J Med Chem 29: 1171-8 (1987)


Article DOI: 10.1021/jm00157a009
BindingDB Entry DOI: 10.7270/Q2DR2TGW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014121
PNG
(6-Amino-2-(6-amino-3-benzyl-2,5,9-trioxo-[1,4]diaz...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](N)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H49N7O5/c1-23(2)17-19-39-34(46)29(21-25-22-40-28-13-7-6-12-26(25)28)41-35(47)31(14-8-9-18-37)43-32(44)16-15-27(38)33(45)42-30(36(43)48)20-24-10-4-3-5-11-24/h3-7,10-13,22-23,27,29-31,40H,8-9,14-21,37-38H2,1-2H3,(H,39,46)(H,41,47)(H,42,45)/t27-,29+,30-,31+/m1/s1
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n/an/a 710n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014137
PNG
(6-Amino-2-(3-benzyl-8-isobutyl-2,5,9-trioxo-[1,4,7...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](CC(C)C)NCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C39H55N7O5/c1-25(2)17-19-41-36(48)31(22-28-23-42-30-15-9-8-14-29(28)30)45-37(49)34(16-10-11-18-40)46-38(50)32(20-26(3)4)43-24-35(47)44-33(39(46)51)21-27-12-6-5-7-13-27/h5-9,12-15,23,25-26,31-34,42-43H,10-11,16-22,24,40H2,1-4H3,(H,41,48)(H,44,47)(H,45,49)/t31-,32-,33-,34-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014138
PNG
(6-Amino-2-(3,6-dibenzyl-7-methyl-2,5,9-trioxo-[1,4...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C42H53N7O5/c1-28(2)20-22-44-39(51)35(25-31-26-45-33-18-10-9-17-32(31)33)47-41(53)37(19-11-12-21-43)49-38(50)27-46-34(23-29-13-5-3-6-14-29)40(52)48-36(42(49)54)24-30-15-7-4-8-16-30/h3-10,13-18,26,28,34-37,45-46H,11-12,19-25,27,43H2,1-2H3,(H,44,51)(H,47,53)(H,48,52)/t34-,35-,36-,37-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50368142
PNG
(CHEMBL1790674)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)NC
Show InChI InChI=1S/C46H58N8O8/c1-4-29(2)40(44(59)48-3)53-42(57)36(26-32-27-49-34-20-12-11-19-33(32)34)50-43(58)38(21-13-14-24-47)54-39(55)23-22-35(52-46(61)62-28-31-17-9-6-10-18-31)41(56)51-37(45(54)60)25-30-15-7-5-8-16-30/h5-12,15-20,22-23,27,29,36,38,40,46,49,52,55,60-61H,4,13-14,21,24-26,28,47H2,1-3H3,(H,48,59)(H,50,58)(H,51,56)(H,53,57)/b35-22+,39-23+,45-37+/t29-,36+,38+,40+,46?/m1/s1
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n/an/a 810n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014114
PNG
((1-{5-Amino-1-[1-(1-ethylcarbamoyl-3-methyl-butylc...)
Show SMILES CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C47H60N8O8/c1-4-49-42(57)37(25-30(2)3)51-44(59)38(27-33-28-50-35-20-12-11-19-34(33)35)52-45(60)40(21-13-14-24-48)55-41(56)23-22-36(54-47(62)63-29-32-17-9-6-10-18-32)43(58)53-39(46(55)61)26-31-15-7-5-8-16-31/h5-12,15-20,22-23,28,30,37-38,40,47,50,54,56,61-62H,4,13-14,21,24-27,29,48H2,1-3H3,(H,49,57)(H,51,59)(H,52,60)(H,53,58)/b36-22+,41-23+,46-39+/t37-,38-,40-,47?/m0/s1
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n/an/a 850n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014136
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-[1,4]diazonan-1-y...)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H48N6O5/c1-3-24(2)22-39-34(45)29(21-26-23-38-28-15-8-7-14-27(26)28)41-35(46)31(16-9-10-19-37)42-33(44)18-11-17-32(43)40-30(36(42)47)20-25-12-5-4-6-13-25/h4-8,12-15,23-24,29-31,38H,3,9-11,16-22,37H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t24?,29-,30-,31-/m0/s1
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n/an/a 860n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50228789
PNG
(CHEMBL313326)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C44H55N7O7/c1-29(2)22-24-46-40(53)36(26-32-27-47-34-18-10-9-17-33(32)34)48-42(55)38(19-11-12-23-45)51-39(52)21-20-35(50-44(57)58-28-31-15-7-4-8-16-31)41(54)49-37(43(51)56)25-30-13-5-3-6-14-30/h3-10,13-18,27,29,35-38,47H,11-12,19-26,28,45H2,1-2H3,(H,46,53)(H,48,55)(H,49,54)(H,50,57)/t35-,36+,37-,38+/m1/s1
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n/an/a 870n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014124
PNG
((1-{5-Amino-1-[2-(1H-indol-3-yl)-1-(3-methyl-butyl...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C44H55N7O7/c1-29(2)22-24-46-40(53)36(26-32-27-47-34-18-10-9-17-33(32)34)48-42(55)38(19-11-12-23-45)51-39(52)21-20-35(50-44(57)58-28-31-15-7-4-8-16-31)41(54)49-37(43(51)56)25-30-13-5-3-6-14-30/h3-10,13-18,20-21,27,29,36,38,44,47,50,52,56-57H,11-12,19,22-26,28,45H2,1-2H3,(H,46,53)(H,48,55)(H,49,54)/b35-20+,39-21+,43-37+/t36-,38-,44?/m0/s1
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n/an/a 870n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014135
PNG
(6-Amino-2-(3-benzyl-6,6-dimethyl-2,5,9-trioxo-[1,4...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C38H52N6O5/c1-25(2)18-21-40-34(46)30(23-27-24-41-29-15-9-8-14-28(27)29)42-35(47)32(16-10-11-20-39)44-33(45)17-19-38(3,4)37(49)43-31(36(44)48)22-26-12-6-5-7-13-26/h5-9,12-15,24-25,30-32,41H,10-11,16-23,39H2,1-4H3,(H,40,46)(H,42,47)(H,43,49)/t30-,31-,32-/m0/s1
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n/an/a 880n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014126
PNG
(2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylam...)
Show SMILES COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C49H62N8O10/c1-30(2)25-38(44(60)52-31(3)48(64)66-4)53-45(61)39(27-34-28-51-36-20-12-11-19-35(34)36)54-46(62)41(21-13-14-24-50)57-42(58)23-22-37(56-49(65)67-29-33-17-9-6-10-18-33)43(59)55-40(47(57)63)26-32-15-7-5-8-16-32/h5-12,15-20,22-23,28,30-31,38-39,41,49,51,56,58,63,65H,13-14,21,24-27,29,50H2,1-4H3,(H,52,60)(H,53,61)(H,54,62)(H,55,59)/b37-22+,42-23+,47-40+/t31-,38+,39+,41+,49?/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014117
PNG
(2-{2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylam...)
Show SMILES COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)OC
Show InChI InChI=1S/C50H62N8O12/c1-30(2)25-37(45(62)57-42(48(65)68-3)49(66)69-4)53-44(61)38(27-33-28-52-35-20-12-11-19-34(33)35)54-46(63)40(21-13-14-24-51)58-41(59)23-22-36(56-50(67)70-29-32-17-9-6-10-18-32)43(60)55-39(47(58)64)26-31-15-7-5-8-16-31/h5-12,15-20,22-23,28,30,37-38,40,42,50,52,56,59,64,67H,13-14,21,24-27,29,51H2,1-4H3,(H,53,61)(H,54,63)(H,55,60)(H,57,62)/b36-22+,41-23+,47-39+/t37-,38-,40-,50?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014143
PNG
(6-Amino-2-(3-benzyl-8,8-dimethyl-2,5,9-trioxo-[1,4...)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(C)(C)C1=O
Show InChI InChI=1S/C38H52N6O5/c1-5-25(2)23-41-34(46)30(22-27-24-40-29-16-10-9-15-28(27)29)43-35(47)32(17-11-12-20-39)44-36(48)31(21-26-13-7-6-8-14-26)42-33(45)18-19-38(3,4)37(44)49/h6-10,13-16,24-25,30-32,40H,5,11-12,17-23,39H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)/t25?,30-,31-,32-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014142
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-8-phenyl-[1,4]dia...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(c2ccccc2)C1=O
Show InChI InChI=1S/C42H52N6O5/c1-28(2)22-24-44-39(50)35(26-31-27-45-34-18-10-9-17-32(31)34)47-40(51)37(19-11-12-23-43)48-41(52)33(30-15-7-4-8-16-30)20-21-38(49)46-36(42(48)53)25-29-13-5-3-6-14-29/h3-10,13-18,27-28,33,35-37,45H,11-12,19-26,43H2,1-2H3,(H,44,50)(H,46,49)(H,47,51)/t33?,35-,36-,37-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014122
PNG
((1-{5-Amino-1-[1-(2,2-dimethyl-propylcarbamoyl)-2-...)
Show SMILES CC(C)(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C44H55N7O7/c1-44(2,3)28-47-39(53)35(25-31-26-46-33-19-11-10-18-32(31)33)48-41(55)37(20-12-13-23-45)51-38(52)22-21-34(50-43(57)58-27-30-16-8-5-9-17-30)40(54)49-36(42(51)56)24-29-14-6-4-7-15-29/h4-11,14-19,21-22,26,35,37,43,46,50,52,56-57H,12-13,20,23-25,27-28,45H2,1-3H3,(H,47,53)(H,48,55)(H,49,54)/b34-21+,38-22+,42-36+/t35-,37-,43?/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014123
PNG
(6-Amino-2-{3-benzyl-6-[(1H-indol-3-ylmethyl)-amino...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C45H56N8O5/c1-29(2)21-23-47-42(55)38(25-31-26-48-35-16-8-6-14-33(31)35)51-44(57)40(18-10-11-22-46)53-41(54)20-19-37(50-28-32-27-49-36-17-9-7-15-34(32)36)43(56)52-39(45(53)58)24-30-12-4-3-5-13-30/h3-9,12-17,26-27,29,37-40,48-50H,10-11,18-25,28,46H2,1-2H3,(H,47,55)(H,51,57)(H,52,56)/t37-,38+,39-,40+/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014140
PNG
(6-Amino-2-(6-benzyl-3,5,8-trioxo-[1,4,7]oxadiazona...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)COCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C35H46N6O6/c1-23(2)15-17-37-33(44)28(19-25-20-38-27-13-7-6-12-26(25)27)40-34(45)30(14-8-9-16-36)41-32(43)22-47-21-31(42)39-29(35(41)46)18-24-10-4-3-5-11-24/h3-7,10-13,20,23,28-30,38H,8-9,14-19,21-22,36H2,1-2H3,(H,37,44)(H,39,42)(H,40,45)/t28-,29-,30-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014141
PNG
(6-Amino-2-(3,6-dibenzyl-7-methyl-2,5,9-trioxo-[1,4...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CN[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C42H53N7O5/c1-28(2)20-22-44-39(51)35(25-31-26-45-33-18-10-9-17-32(31)33)47-41(53)37(19-11-12-21-43)49-38(50)27-46-34(23-29-13-5-3-6-14-29)40(52)48-36(42(49)54)24-30-15-7-4-8-16-30/h3-10,13-18,26,28,34-37,45-46H,11-12,19-25,27,43H2,1-2H3,(H,44,51)(H,47,53)(H,48,52)/t34-,35+,36+,37+/m1/s1
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n/an/a 2.74E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014127
PNG
(2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylamino...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C46H57N7O9/c1-29(2)24-38(45(59)61-3)51-42(56)36(26-32-27-48-34-19-11-10-18-33(32)34)49-43(57)39(20-12-13-23-47)53-40(54)22-21-35(52-46(60)62-28-31-16-8-5-9-17-31)41(55)50-37(44(53)58)25-30-14-6-4-7-15-30/h4-11,14-19,21-22,27,29,36,38-39,46,48,52,54,58,60H,12-13,20,23-26,28,47H2,1-3H3,(H,49,57)(H,50,55)(H,51,56)/b35-21+,40-22+,44-37+/t36-,38-,39-,46?/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014127
PNG
(2-[2-[6-Amino-2-(3-benzyl-6-benzyloxycarbonylamino...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C46H57N7O9/c1-29(2)24-38(45(59)61-3)51-42(56)36(26-32-27-48-34-19-11-10-18-33(32)34)49-43(57)39(20-12-13-23-47)53-40(54)22-21-35(52-46(60)62-28-31-16-8-5-9-17-31)41(55)50-37(44(53)58)25-30-14-6-4-7-15-30/h4-11,14-19,21-22,27,29,36,38-39,46,48,52,54,58,60H,12-13,20,23-26,28,47H2,1-3H3,(H,49,57)(H,50,55)(H,51,56)/b35-21+,40-22+,44-37+/t36-,38-,39-,46?/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50016356
PNG
(CHEMBL387072 | N-alpha-Z-Arg-Pro-N-Epsolon-Z-Lys-P...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C74H105N19O14S/c1-42(2)36-55(65(98)87-54(73(106)107)30-35-108-3)88-67(100)58(39-45-41-83-50-22-10-8-19-47(45)50)91-66(99)56(37-43-16-5-4-6-17-43)89-68(101)57(38-44-40-82-49-21-9-7-18-46(44)49)90-64(97)51(26-28-61(77)94)84-63(96)52(27-29-62(78)95)85-69(102)60-25-15-34-93(60)72(105)53(23-11-12-31-75)86-70(103)59-24-14-33-92(59)71(104)48(76)20-13-32-81-74(79)80/h4-10,16-19,21-22,40-42,48,51-60,82-83H,11-15,20,23-39,75-76H2,1-3H3,(H2,77,94)(H2,78,95)(H,84,96)(H,85,102)(H,86,103)(H,87,98)(H,88,100)(H,89,101)(H,90,97)(H,91,99)(H,106,107)(H4,79,80,81)/t48-,51-,52-,53-,54-,55-,56-,57+,58+,59-,60-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Histamine releasing activity of Substance P from isolated rat peritoneal mast cells


J Med Chem 29: 1171-8 (1987)


Article DOI: 10.1021/jm00157a009
BindingDB Entry DOI: 10.7270/Q2DR2TGW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014124
PNG
((1-{5-Amino-1-[2-(1H-indol-3-yl)-1-(3-methyl-butyl...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C44H55N7O7/c1-29(2)22-24-46-40(53)36(26-32-27-47-34-18-10-9-17-33(32)34)48-42(55)38(19-11-12-23-45)51-39(52)21-20-35(50-44(57)58-28-31-15-7-4-8-16-31)41(54)49-37(43(51)56)25-30-13-5-3-6-14-30/h3-10,13-18,20-21,27,29,36,38,44,47,50,52,56-57H,11-12,19,22-26,28,45H2,1-2H3,(H,46,53)(H,48,55)(H,49,54)/b35-20+,39-21+,43-37+/t36-,38-,44?/m0/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014119
PNG
(6-Amino-2-[3-benzyl-6-(2,2-dimethyl-propylamino)-2...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C41H59N7O5/c1-27(2)20-22-43-37(50)33(24-29-25-44-31-16-10-9-15-30(29)31)46-39(52)35(17-11-12-21-42)48-36(49)19-18-32(45-26-41(3,4)5)38(51)47-34(40(48)53)23-28-13-7-6-8-14-28/h6-10,13-16,25,27,32-35,44-45H,11-12,17-24,26,42H2,1-5H3,(H,43,50)(H,46,52)(H,47,51)/t32-,33+,34-,35+/m1/s1
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n/an/a 7.10E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014116
PNG
(6-Amino-2-(3-benzyl-6-benzylamino-2,5,9-trioxo-[1,...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C43H55N7O5/c1-29(2)22-24-45-40(52)36(26-32-28-47-34-18-10-9-17-33(32)34)48-42(54)38(19-11-12-23-44)50-39(51)21-20-35(46-27-31-15-7-4-8-16-31)41(53)49-37(43(50)55)25-30-13-5-3-6-14-30/h3-10,13-18,28-29,35-38,46-47H,11-12,19-27,44H2,1-2H3,(H,45,52)(H,48,54)(H,49,53)/t35-,36+,37-,38+/m1/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014118
PNG
(6-Amino-2-[3-benzyl-2,5,9-trioxo-6-(2-phenoxy-acet...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)COc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C44H55N7O7/c1-29(2)22-24-46-41(54)36(26-31-27-47-34-18-10-9-17-33(31)34)49-43(56)38(19-11-12-23-45)51-40(53)21-20-35(48-39(52)28-58-32-15-7-4-8-16-32)42(55)50-37(44(51)57)25-30-13-5-3-6-14-30/h3-10,13-18,27,29,35-38,47H,11-12,19-26,28,45H2,1-2H3,(H,46,54)(H,48,52)(H,49,56)(H,50,55)/t35-,36+,37-,38+/m1/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014120
PNG
((1-{5-Amino-1-[2-(1H-indol-3-yl)-1-(3-methyl-butyl...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OC(C)(C)C)c(=O)[nH]c(Cc2ccccc2)c1O
Show InChI InChI=1S/C41H57N7O7/c1-26(2)20-22-43-36(50)32(24-28-25-44-30-16-10-9-15-29(28)30)45-38(52)34(17-11-12-21-42)48-35(49)19-18-31(47-40(54)55-41(3,4)5)37(51)46-33(39(48)53)23-27-13-7-6-8-14-27/h6-10,13-16,18-19,25-26,32,34,40,44,47,49,53-54H,11-12,17,20-24,42H2,1-5H3,(H,43,50)(H,45,52)(H,46,51)/b31-18+,35-19+,39-33+/t32-,34-,40?/m0/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50016351
PNG
(CHEMBL440989 | N-alpha-Z-Arg-D-Pro-N-Epsolon-Z-Lys...)
Show SMILES COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C82H115N17O18S/c1-52(2)46-66(75(108)92-61(40-45-118-6)79(112)115-5)97(4)69(102)49-96(3)76(109)63(48-54-26-13-8-14-27-54)94-72(105)62(47-53-24-11-7-12-25-53)93-71(104)57(36-38-67(83)100)89-70(103)58(37-39-68(84)101)90-73(106)64-34-22-43-98(64)77(110)59(32-19-20-41-88-81(113)116-50-55-28-15-9-16-29-55)91-74(107)65-35-23-44-99(65)78(111)60(33-21-42-87-80(85)86)95-82(114)117-51-56-30-17-10-18-31-56/h7-18,24-31,52,57-66H,19-23,32-51H2,1-6H3,(H2,83,100)(H2,84,101)(H,88,113)(H,89,103)(H,90,106)(H,91,107)(H,92,108)(H,93,104)(H,94,105)(H,95,114)(H4,85,86,87)/t57-,58-,59-,60-,61+,62+,63-,64-,65-,66-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Histamine releasing activity of Substance P from isolated rat peritoneal mast cells


J Med Chem 29: 1171-8 (1987)


Article DOI: 10.1021/jm00157a009
BindingDB Entry DOI: 10.7270/Q2DR2TGW
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014135
PNG
(6-Amino-2-(3-benzyl-6,6-dimethyl-2,5,9-trioxo-[1,4...)
Show SMILES CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C38H52N6O5/c1-25(2)18-21-40-34(46)30(23-27-24-41-29-15-9-8-14-28(27)29)42-35(47)32(16-10-11-20-39)44-33(45)17-19-38(3,4)37(49)43-31(36(44)48)22-26-12-6-5-7-13-26/h5-9,12-15,24-25,30-32,41H,10-11,16-23,39H2,1-4H3,(H,40,46)(H,42,47)(H,43,49)/t30-,31-,32-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50014136
PNG
(6-Amino-2-(3-benzyl-2,5,9-trioxo-[1,4]diazonan-1-y...)
Show SMILES CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H48N6O5/c1-3-24(2)22-39-34(45)29(21-26-23-38-28-15-8-7-14-27(26)28)41-35(46)31(16-9-10-19-37)42-33(44)18-11-17-32(43)40-30(36(42)47)20-25-12-5-4-6-13-25/h4-8,12-15,23-24,29-31,38H,3,9-11,16-22,37H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t24?,29-,30-,31-/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Porcine renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50405461
PNG
(CHEMBL2079568)
Show SMILES COC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(C)C)SCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C80H112N16O17S2/c1-51(2)46-65(74(105)91-60(38-44-114-4)77(108)111-3)115-45-41-85-68(99)61(47-52-22-9-5-10-23-52)92-71(102)62(48-53-24-11-6-12-25-53)93-70(101)56(34-36-66(81)97)88-69(100)57(35-37-67(82)98)89-72(103)63-32-20-42-95(63)75(106)58(30-17-18-39-87-79(109)112-49-54-26-13-7-14-27-54)90-73(104)64-33-21-43-96(64)76(107)59(31-19-40-86-78(83)84)94-80(110)113-50-55-28-15-8-16-29-55/h5-16,22-29,51,56-65H,17-21,30-50H2,1-4H3,(H2,81,97)(H2,82,98)(H,85,99)(H,87,109)(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,102)(H,93,101)(H,94,110)(H4,83,84,86)/t56-,57-,58-,59-,60+,61+,62-,63+,64+,65+/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Histamine releasing activity of Substance P from isolated rat peritoneal mast cells


J Med Chem 29: 1171-8 (1987)


Article DOI: 10.1021/jm00157a009
BindingDB Entry DOI: 10.7270/Q2DR2TGW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a 2.93E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014129
PNG
(2-[2-[6-Amino-2-(2-benzyloxycarbonylamino-3-phenyl...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C41H52N6O7/c1-27(2)22-36(40(51)53-3)46-39(50)35(24-30-25-43-32-19-11-10-18-31(30)32)45-37(48)33(20-12-13-21-42)44-38(49)34(23-28-14-6-4-7-15-28)47-41(52)54-26-29-16-8-5-9-17-29/h4-11,14-19,25,27,33-36,43H,12-13,20-24,26,42H2,1-3H3,(H,44,49)(H,45,48)(H,46,50)(H,47,52)/t33-,34-,35-,36-/m0/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014129
PNG
(2-[2-[6-Amino-2-(2-benzyloxycarbonylamino-3-phenyl...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C41H52N6O7/c1-27(2)22-36(40(51)53-3)46-39(50)35(24-30-25-43-32-19-11-10-18-31(30)32)45-37(48)33(20-12-13-21-42)44-38(49)34(23-28-14-6-4-7-15-28)47-41(52)54-26-29-16-8-5-9-17-29/h4-11,14-19,25,27,33-36,43H,12-13,20-24,26,42H2,1-3H3,(H,44,49)(H,45,48)(H,46,50)(H,47,52)/t33-,34-,35-,36-/m0/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human renin


J Med Chem 33: 2552-60 (1990)


Article DOI: 10.1021/jm00171a033
BindingDB Entry DOI: 10.7270/Q2NS0VHH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50405460
PNG
(CHEMBL2079637)
Show SMILES COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)SCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C80H112N16O17S2/c1-51(2)46-65(74(105)91-60(38-44-114-4)77(108)111-3)115-45-41-85-68(99)61(47-52-22-9-5-10-23-52)92-71(102)62(48-53-24-11-6-12-25-53)93-70(101)56(34-36-66(81)97)88-69(100)57(35-37-67(82)98)89-72(103)63-32-20-42-95(63)75(106)58(30-17-18-39-87-79(109)112-49-54-26-13-7-14-27-54)90-73(104)64-33-21-43-96(64)76(107)59(31-19-40-86-78(83)84)94-80(110)113-50-55-28-15-8-16-29-55/h5-16,22-29,51,56-65H,17-21,30-50H2,1-4H3,(H2,81,97)(H2,82,98)(H,85,99)(H,87,109)(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,102)(H,93,101)(H,94,110)(H4,83,84,86)/t56-,57-,58-,59-,60+,61+,62-,63+,64+,65-/m0/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Histamine releasing activity of Substance P from isolated rat peritoneal mast cells


J Med Chem 29: 1171-8 (1987)


Article DOI: 10.1021/jm00157a009
BindingDB Entry DOI: 10.7270/Q2DR2TGW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50014131
PNG
(2-[2-[3-(Acetylamino-methylsulfanyl)-2-(2-tert-but...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C38H52N6O8S/c1-23(2)17-31(36(49)51-7)42-34(47)30(19-26-20-39-28-16-12-11-15-27(26)28)41-35(48)32(21-53-22-40-24(3)45)43-33(46)29(18-25-13-9-8-10-14-25)44-37(50)52-38(4,5)6/h8-16,20,23,29-32,39H,17-19,21-22H2,1-7H3,(H,40,45)(H,41,48)(H,42,47)(H,43,46)(H,44,50)/t29-,30-,31-,32-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 33: 2560-8 (1990)


Article DOI: 10.1021/jm00171a034
BindingDB Entry DOI: 10.7270/Q20V8BR8
More data for this
Ligand-Target Pair
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