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2 similar compounds to monomer 50004783

Compile data set for download or QSAR
Wt: 894.9
BDBM50004778
Wt: 1279.6
BDBM50004786

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50004778,50004786   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pepsinogen A5


(Homo sapiens (Human))
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against pepsin


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-2 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004786
PNG
(CHEMBL268410 | Porphyrin analogue)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C12C[C@H]5C[C@H](C[C@H](C5)C1)C2)OC(=O)C12C[C@H]5C[C@H](C[C@H](C5)C1)C2)c(C)c4C(COC(=O)C12C[C@H]4C[C@H](C[C@H](C4)C1)C2)OC(=O)C12C[C@H]4C[C@H](C[C@H](C4)C1)C2)c(C)c3CCC(O)=O
Show InChI InChI=1S/C78H94N4O12/c1-39-55(5-7-67(83)84)61-24-62-56(6-8-68(85)86)40(2)58(80-62)22-63-70(66(94-74(90)78-34-52-18-53(35-78)20-54(19-52)36-78)38-92-72(88)76-28-46-12-47(29-76)14-48(13-46)30-76)42(4)60(82-63)23-64-69(41(3)59(81-64)21-57(39)79-61)65(93-73(89)77-31-49-15-50(32-77)17-51(16-49)33-77)37-91-71(87)75-25-43-9-44(26-75)11-45(10-43)27-75/h21-24,43-54,65-66,81-82H,5-20,25-38H2,1-4H3,(H,83,84)(H,85,86)/b57-21-,58-22-,59-21-,60-23-,61-24-,62-24-,63-22-,64-23-/t43-,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54-,65?,66?,75?,76?,77?,78?
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-2 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004786
PNG
(CHEMBL268410 | Porphyrin analogue)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C12C[C@H]5C[C@H](C[C@H](C5)C1)C2)OC(=O)C12C[C@H]5C[C@H](C[C@H](C5)C1)C2)c(C)c4C(COC(=O)C12C[C@H]4C[C@H](C[C@H](C4)C1)C2)OC(=O)C12C[C@H]4C[C@H](C[C@H](C4)C1)C2)c(C)c3CCC(O)=O
Show InChI InChI=1S/C78H94N4O12/c1-39-55(5-7-67(83)84)61-24-62-56(6-8-68(85)86)40(2)58(80-62)22-63-70(66(94-74(90)78-34-52-18-53(35-78)20-54(19-52)36-78)38-92-72(88)76-28-46-12-47(29-76)14-48(13-46)30-76)42(4)60(82-63)23-64-69(41(3)59(81-64)21-57(39)79-61)65(93-73(89)77-31-49-15-50(32-77)17-51(16-49)33-77)37-91-71(87)75-25-43-9-44(26-75)11-45(10-43)27-75/h21-24,43-54,65-66,81-82H,5-20,25-38H2,1-4H3,(H,83,84)(H,85,86)/b57-21-,58-22-,59-21-,60-23-,61-24-,62-24-,63-22-,64-23-/t43-,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54-,65?,66?,75?,76?,77?,78?
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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NCI pathway
Reactome pathway
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PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a 230n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-2 protease


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a 50n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 protease


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 protease in the absence of DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a 185n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 protease in the absence of DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a>1.50E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a 50n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 protease in the absence of DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 700n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-2 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Renin


(Rattus norvegicus)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against renin


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair