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4 similar compounds to monomer 50004785

Compile data set for download or QSAR
Wt: 894.9
BDBM50004778
Wt: 1279.6
BDBM50004786
Wt: 1219.3
BDBM50004787
Wt: 1247.3
BDBM50004790

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50004778,50004786,50004787,50004790   
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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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 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)
BDBM50004787
PNG
(CHEMBL442513 | Porphyrin analogue)
Show SMILES CN(C)c1ccc(cc1)C(=O)OCC(OC(=O)c1ccc(cc1)N(C)C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(COC(=O)c1ccc(cc1)N(C)C)OC(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C70H74N8O12/c1-39-51(29-31-63(79)80)57-36-58-52(30-32-64(81)82)40(2)54(72-58)34-59-66(62(90-70(86)46-19-27-50(28-20-46)78(11)12)38-88-68(84)44-15-23-48(24-16-44)76(7)8)42(4)56(74-59)35-60-65(41(3)55(73-60)33-53(39)71-57)61(89-69(85)45-17-25-49(26-18-45)77(9)10)37-87-67(83)43-13-21-47(22-14-43)75(5)6/h13-28,33-36,61-62,73-74H,29-32,37-38H2,1-12H3,(H,79,80)(H,81,82)/b53-33-,54-34-,55-33-,56-35-,57-36-,58-36-,59-34-,60-35-
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n/an/a 7.50E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)


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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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 immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004787
PNG
(CHEMBL442513 | Porphyrin analogue)
Show SMILES CN(C)c1ccc(cc1)C(=O)OCC(OC(=O)c1ccc(cc1)N(C)C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(COC(=O)c1ccc(cc1)N(C)C)OC(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C70H74N8O12/c1-39-51(29-31-63(79)80)57-36-58-52(30-32-64(81)82)40(2)54(72-58)34-59-66(62(90-70(86)46-19-27-50(28-20-46)78(11)12)38-88-68(84)44-15-23-48(24-16-44)76(7)8)42(4)56(74-59)35-60-65(41(3)55(73-60)33-53(39)71-57)61(89-69(85)45-17-25-49(26-18-45)77(9)10)37-87-67(83)43-13-21-47(22-14-43)75(5)6/h13-28,33-36,61-62,73-74H,29-32,37-38H2,1-12H3,(H,79,80)(H,81,82)/b53-33-,54-34-,55-33-,56-35-,57-36-,58-36-,59-34-,60-35-
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n/an/a 1.80E+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
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-
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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
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004790
PNG
(CHEMBL384612 | Porphyrin analogue)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)c(C)c4C(COC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C78H62N4O12/c1-43-59(29-31-71(83)84)65-40-66-60(30-32-72(85)86)44(2)62(80-66)38-67-74(70(94-78(90)58-28-24-50-16-8-12-20-54(50)36-58)42-92-76(88)56-26-22-48-14-6-10-18-52(48)34-56)46(4)64(82-67)39-68-73(45(3)63(81-68)37-61(43)79-65)69(93-77(89)57-27-23-49-15-7-11-19-53(49)35-57)41-91-75(87)55-25-21-47-13-5-9-17-51(47)33-55/h5-28,33-40,69-70,81-82H,29-32,41-42H2,1-4H3,(H,83,84)(H,85,86)/b61-37-,62-38-,63-37-,64-39-,65-40-,66-40-,67-38-,68-39-
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n/an/a 2.30E+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)
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)
BDBM50004787
PNG
(CHEMBL442513 | Porphyrin analogue)
Show SMILES CN(C)c1ccc(cc1)C(=O)OCC(OC(=O)c1ccc(cc1)N(C)C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(COC(=O)c1ccc(cc1)N(C)C)OC(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C70H74N8O12/c1-39-51(29-31-63(79)80)57-36-58-52(30-32-64(81)82)40(2)54(72-58)34-59-66(62(90-70(86)46-19-27-50(28-20-46)78(11)12)38-88-68(84)44-15-23-48(24-16-44)76(7)8)42(4)56(74-59)35-60-65(41(3)55(73-60)33-53(39)71-57)61(89-69(85)45-17-25-49(26-18-45)77(9)10)37-87-67(83)43-13-21-47(22-14-43)75(5)6/h13-28,33-36,61-62,73-74H,29-32,37-38H2,1-12H3,(H,79,80)(H,81,82)/b53-33-,54-34-,55-33-,56-35-,57-36-,58-36-,59-34-,60-35-
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n/an/a 7.00E+3n/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 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-
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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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004790
PNG
(CHEMBL384612 | Porphyrin analogue)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)c(C)c4C(COC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C78H62N4O12/c1-43-59(29-31-71(83)84)65-40-66-60(30-32-72(85)86)44(2)62(80-66)38-67-74(70(94-78(90)58-28-24-50-16-8-12-20-54(50)36-58)42-92-76(88)56-26-22-48-14-6-10-18-52(48)34-56)46(4)64(82-67)39-68-73(45(3)63(81-68)37-61(43)79-65)69(93-77(89)57-27-23-49-15-7-11-19-53(49)35-57)41-91-75(87)55-25-21-47-13-5-9-17-51(47)33-55/h5-28,33-40,69-70,81-82H,29-32,41-42H2,1-4H3,(H,83,84)(H,85,86)/b61-37-,62-38-,63-37-,64-39-,65-40-,66-40-,67-38-,68-39-
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n/an/a>1.50E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)


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)
BDBM50004790
PNG
(CHEMBL384612 | Porphyrin analogue)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)c(C)c4C(COC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C78H62N4O12/c1-43-59(29-31-71(83)84)65-40-66-60(30-32-72(85)86)44(2)62(80-66)38-67-74(70(94-78(90)58-28-24-50-16-8-12-20-54(50)36-58)42-92-76(88)56-26-22-48-14-6-10-18-52(48)34-56)46(4)64(82-67)39-68-73(45(3)63(81-68)37-61(43)79-65)69(93-77(89)57-27-23-49-15-7-11-19-53(49)35-57)41-91-75(87)55-25-21-47-13-5-9-17-51(47)33-55/h5-28,33-40,69-70,81-82H,29-32,41-42H2,1-4H3,(H,83,84)(H,85,86)/b61-37-,62-38-,63-37-,64-39-,65-40-,66-40-,67-38-,68-39-
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n/an/a 1.40E+4n/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