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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 2 pol protein' AND taxid = 11709   
Target
(Institution)
LigandTarget
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
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50366324
PNG
(CHEMBL1790545 | U-75875)
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](Cc1cnc[nH]1)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-/m1/s1
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n/an/a 30n/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)

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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004789
PNG
(3-[8,13-Bis-(2-acetoxy-ethyl)-18-(2-carboxy-ethyl)...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCOC(=O)C1=CC1)c(C)c4CCOC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C42H42N4O8/c1-21-27(9-11-39(47)48)37-20-38-28(10-12-40(49)50)22(2)33(46-38)18-36-30(14-16-54-42(52)26-7-8-26)24(4)34(45-36)19-35-29(13-15-53-41(51)25-5-6-25)23(3)32(43-35)17-31(21)44-37/h5,7,17-20,43,45H,6,8-16H2,1-4H3,(H,47,48)(H,49,50)/b31-17-,32-17-,33-18-,34-19-,35-19-,36-18-,37-20-,38-20-
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n/an/a 1.00E+3n/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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004788
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Co]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Co/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;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/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+3n/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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004783
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=CCC1)OC(=O)C1=CCC1)c(C)c4C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C54H54N4O12/c1-27-35(17-19-47(59)60)41-24-42-36(18-20-48(61)62)28(2)38(56-42)22-43-50(46(70-54(66)34-15-8-16-34)26-68-52(64)32-11-6-12-32)30(4)40(58-43)23-44-49(29(3)39(57-44)21-37(27)55-41)45(69-53(65)33-13-7-14-33)25-67-51(63)31-9-5-10-31/h9,11,13,15,21-24,45-46,57-58H,5-8,10,12,14,16-20,25-26H2,1-4H3,(H,59,60)(H,61,62)/b37-21-,38-22-,39-21-,40-23-,41-24-,42-24-,43-22-,44-23-
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n/an/a 1.55E+3n/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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004781
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Cu]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Cu/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;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a 2.20E+3n/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)

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)

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)

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)

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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004785
PNG
(CHEMBL217693 | Porphyrin analogue)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c(C)c4C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C62H54N4O12/c1-35-43(25-27-55(67)68)49-32-50-44(26-28-56(69)70)36(2)46(64-50)30-51-58(54(78-62(74)42-23-15-8-16-24-42)34-76-60(72)40-19-11-6-12-20-40)38(4)48(66-51)31-52-57(37(3)47(65-52)29-45(35)63-49)53(77-61(73)41-21-13-7-14-22-41)33-75-59(71)39-17-9-5-10-18-39/h5-24,29-32,53-54,65-66H,25-28,33-34H2,1-4H3,(H,67,68)(H,69,70)/b45-29-,46-30-,47-29-,48-31-,49-32-,50-32-,51-30-,52-31-
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n/an/a 3.00E+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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004779
PNG
(3-[(1Z,4Z,9Z,15Z)-18-(2-Carboxy-ethyl)-8,13-bis-(1...)
Show SMILES Cc1c(CCC(O)=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C(O)CO)c(C)c4C(O)CO)c(C)c3CCC(O)=O
Show InChI InChI=1S/C34H38N4O8/c1-15-19(5-7-31(43)44)25-12-26-20(6-8-32(45)46)16(2)22(36-26)10-27-34(30(42)14-40)18(4)24(38-27)11-28-33(29(41)13-39)17(3)23(37-28)9-21(15)35-25/h9-12,29-30,36,38-42H,5-8,13-14H2,1-4H3,(H,43,44)(H,45,46)/b21-9-,22-10-,23-9-,24-11-,25-12-,26-12-,27-10-,28-11-
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n/an/a 4.80E+5n/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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM51757
PNG
(3-[(1Z,4Z,9Z,15Z)-18-(2-Carboxy-ethyl)-3,7,12,17-t...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/a 5.00E+5n/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)

More data for this
Ligand-Target Pair