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PubMed code 8230098

Compile data set for download or QSAR
Found 46 hits of Enzyme Inhibition Constant Data   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM630
PNG
((2R,4S)-2-[(R)-({[4-(dimethylamino)phenyl]methyl}c...)
Show SMILES CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccccc2-c2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@H](SC3(C)C)[C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCc3ccc(cc3)N(C)C)C(C)(C)S2)cc1
Show InChI InChI=1S/C62H72N10O6S2/c1-61(2)51(69-59(79-61)49(55(75)65-37-39-27-31-43(32-28-39)71(5)6)67-53(73)47-25-17-15-23-45(47)41-19-11-9-12-20-41)57(77)63-35-36-64-58(78)52-62(3,4)80-60(70-52)50(56(76)66-38-40-29-33-44(34-30-40)72(7)8)68-54(74)48-26-18-16-24-46(48)42-21-13-10-14-22-42/h9-34,49-52,59-60,69-70H,35-38H2,1-8H3,(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t49-,50-,51+,52+,59-,60-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM626
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)[1-(pyridin-2-yl)a...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-29-15-7-5-8-16-29)53-33(57)25-31-19-11-13-21-47-31)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-30-17-9-6-10-18-30)54-34(58)26-32-20-12-14-22-48-32/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 0.550n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 0.900n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM613
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(3-phenylpropanamid...)
Show SMILES CCNC(=O)[C@@H](NC(=O)CCc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)CCc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C40H58N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-18,29-32,37-38,47-48H,7-8,19-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/t29-,30-,31+,32+,37-,38-/m1/s1
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n/an/a 2.40n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM625
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[(2Z)-3-phenylprop-...)
Show SMILES CCNC(=O)[C@@H](NC(=O)\C=C/c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)\C=C/c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C40H54N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-22,29-32,37-38,47-48H,7-8,23-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/b21-19-,22-20-/t29-,30-,31+,32+,37-,38-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM589
PNG
((2R,4S)-2-[(R)-carbamoyl(1-phenylacetamido)methyl]...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(N)=O)[C@H](NC(=O)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H46N8O6S2/c1-33(2)25(41-31(49-33)23(27(35)45)39-21(43)17-19-11-7-5-8-12-19)29(47)37-15-16-38-30(48)26-34(3,4)50-32(42-26)24(28(36)46)40-22(44)18-20-13-9-6-10-14-20/h5-14,23-26,31-32,41-42H,15-18H2,1-4H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/t23-,24-,25+,26+,31-,32-/m1/s1
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n/an/a 3n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM631
PNG
(Penicillin Et(NH)2 Sym dimer | penicillin deriv. ...)
Show SMILES CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC(=O)OC(C)(C)C)C(C)(C)S1
Show InChI InChI=1S/C56H70N8O10S2/c1-53(2,3)73-39(65)31-59-47(69)41(61-45(67)37-27-19-17-25-35(37)33-21-13-11-14-22-33)51-63-43(55(7,8)75-51)49(71)57-29-30-58-50(72)44-56(9,10)76-52(64-44)42(48(70)60-32-40(66)74-54(4,5)6)62-46(68)38-28-20-18-26-36(38)34-23-15-12-16-24-34/h11-28,41-44,51-52,63-64H,29-32H2,1-10H3,(H,57,71)(H,58,72)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t41-,42-,43+,44+,51-,52-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM594
PNG
((2R,4S)-N-(2-{[(2R,4S)-5,5-dimethyl-2-[(R)-(1-phen...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C38H48F6N8O6S2/c1-35(2)27(51-33(59-35)25(29(55)47-19-37(39,40)41)49-23(53)17-21-11-7-5-8-12-21)31(57)45-15-16-46-32(58)28-36(3,4)60-34(52-28)26(30(56)48-20-38(42,43)44)50-24(54)18-22-13-9-6-10-14-22/h5-14,25-28,33-34,51-52H,15-20H2,1-4H3,(H,45,57)(H,46,58)(H,47,55)(H,48,56)(H,49,53)(H,50,54)/t25-,26-,27+,28+,33-,34-/m1/s1
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n/an/a 4.40n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM590
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(1-phenylacetamido)...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a 4.80n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM593
PNG
((2R,4S)-2-[(R)-(dimethylcarbamoyl)(1-phenylacetami...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)N(C)C)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O6S2/c1-37(2)29(43-33(53-37)27(35(51)45(5)6)41-25(47)21-23-15-11-9-12-16-23)31(49)39-19-20-40-32(50)30-38(3,4)54-34(44-30)28(36(52)46(7)8)42-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,33-34,43-44H,19-22H2,1-8H3,(H,39,49)(H,40,50)(H,41,47)(H,42,48)/t27-,28-,29-,30-,33+,34+/m0/s1
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n/an/a 5.20n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM620
PNG
(Penicillin Et(NH)2 Sym dimer | [2R-[ 2a(R*),4B]]-...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1c(C)onc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2c(C)onc2-c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C44H56N10O8S2/c1-9-45-37(57)31(49-35(55)27-23(3)61-53-29(27)25-17-13-11-14-18-25)41-51-33(43(5,6)63-41)39(59)47-21-22-48-40(60)34-44(7,8)64-42(52-34)32(38(58)46-10-2)50-36(56)28-24(4)62-54-30(28)26-19-15-12-16-20-26/h11-20,31-34,41-42,51-52H,9-10,21-22H2,1-8H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t31-,32-,33+,34+,41-,42-/m1/s1
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Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM595
PNG
((2R,4S)-N-(2-{[(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C44H62N8O6S2/c1-43(2)35(49-39(59-43)33(41(57)51-23-13-7-14-24-51)47-31(53)27-29-17-9-5-10-18-29)37(55)45-21-22-46-38(56)36-44(3,4)60-40(50-36)34(42(58)52-25-15-8-16-26-52)48-32(54)28-30-19-11-6-12-20-30/h5-6,9-12,17-20,33-36,39-40,49-50H,7-8,13-16,21-28H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t33-,34-,35-,36-,39+,40+/m0/s1
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n/an/a 6.90n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM629
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)[(2-phenylphenyl)f...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C58H62N8O6S2/c1-57(2)47(65-55(73-57)45(51(69)61-35-37-21-9-5-10-22-37)63-49(67)43-31-19-17-29-41(43)39-25-13-7-14-26-39)53(71)59-33-34-60-54(72)48-58(3,4)74-56(66-48)46(52(70)62-36-38-23-11-6-12-24-38)64-50(68)44-32-20-18-30-42(44)40-27-15-8-16-28-40/h5-32,45-48,55-56,65-66H,33-36H2,1-4H3,(H,59,71)(H,60,72)(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t45-,46-,47+,48+,55-,56-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM627
PNG
((2R,4S)-2-[(R)-{[(4-chlorophenyl)methyl]carbamoyl}...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C46H54Cl2N10O6S2/c1-45(2)37(57-43(65-45)35(55-33(59)23-31-9-5-7-19-49-31)39(61)53-25-27-11-15-29(47)16-12-27)41(63)51-21-22-52-42(64)38-46(3,4)66-44(58-38)36(56-34(60)24-32-10-6-8-20-50-32)40(62)54-26-28-13-17-30(48)18-14-28/h5-20,35-38,43-44,57-58H,21-26H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM619
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(3-methylbutanamido...)
Show SMILES CCNC(=O)[C@@H](NC(=O)CC(C)C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)CC(C)C)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C32H58N8O6S2/c1-11-33-25(43)21(37-19(41)15-17(3)4)29-39-23(31(7,8)47-29)27(45)35-13-14-36-28(46)24-32(9,10)48-30(40-24)22(26(44)34-12-2)38-20(42)16-18(5)6/h17-18,21-24,29-30,39-40H,11-16H2,1-10H3,(H,33,43)(H,34,44)(H,35,45)(H,36,46)(H,37,41)(H,38,42)/t21-,22-,23+,24+,29-,30-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM621
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[(2-phenylphenyl)fo...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38+,45-,46-/m1/s1
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n/an/a 9.90n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM601
PNG
((2R,4S)-N-(2-{[(2R,4S)-5,5-dimethyl-2-[(R)-(1-phen...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccn1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-31-19-11-13-21-47-31)53-33(57)25-29-15-7-5-8-16-29)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-32-20-12-14-22-48-32)54-34(58)26-30-17-9-6-10-18-30/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 11n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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n/an/a 11.2n/an/an/an/an/a37



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM628
PNG
((2R,4S)-2-[(R)-{[(2,4-dichlorophenyl)methyl]carbam...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1Cl)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C46H52Cl4N10O6S2/c1-45(2)37(59-43(67-45)35(57-33(61)21-29-9-5-7-15-51-29)39(63)55-23-25-11-13-27(47)19-31(25)49)41(65)53-17-18-54-42(66)38-46(3,4)68-44(60-38)36(58-34(62)22-30-10-6-8-16-52-30)40(64)56-24-26-12-14-28(48)20-32(26)50/h5-16,19-20,35-38,43-44,59-60H,17-18,21-24H2,1-4H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM616
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[1-(thiophen-2-yl)a...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1cccs1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2cccs2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C34H50N8O6S4/c1-7-35-27(45)23(39-21(43)17-19-11-9-15-49-19)31-41-25(33(3,4)51-31)29(47)37-13-14-38-30(48)26-34(5,6)52-32(42-26)24(28(46)36-8-2)40-22(44)18-20-12-10-16-50-20/h9-12,15-16,23-26,31-32,41-42H,7-8,13-14,17-18H2,1-6H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/t23-,24-,25+,26+,31-,32-/m1/s1
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n/an/a 15n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM615
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[1-(pyridin-2-yl)ac...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccn1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccn2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C36H52N10O6S2/c1-7-37-29(49)25(43-23(47)19-21-13-9-11-15-39-21)33-45-27(35(3,4)53-33)31(51)41-17-18-42-32(52)28-36(5,6)54-34(46-28)26(30(50)38-8-2)44-24(48)20-22-14-10-12-16-40-22/h9-16,25-28,33-34,45-46H,7-8,17-20H2,1-6H3,(H,37,49)(H,38,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t25-,26-,27+,28+,33-,34-/m1/s1
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n/an/a 19n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM599
PNG
(Penicillin Et(NH)2 Sym dimer | penicillin deriv. ...)
Show SMILES CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC(=O)OC(C)(C)C)C(C)(C)S1
Show InChI InChI=1S/C46H66N8O10S2/c1-43(2,3)63-31(57)25-49-37(59)33(51-29(55)23-27-17-13-11-14-18-27)41-53-35(45(7,8)65-41)39(61)47-21-22-48-40(62)36-46(9,10)66-42(54-36)34(38(60)50-26-32(58)64-44(4,5)6)52-30(56)24-28-19-15-12-16-20-28/h11-20,33-36,41-42,53-54H,21-26H2,1-10H3,(H,47,61)(H,48,62)(H,49,59)(H,50,60)(H,51,55)(H,52,56)/t33-,34-,35+,36+,41-,42-/m1/s1
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n/an/a 21n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM607
PNG
((2R,4S)-N-(2-{[(2R,4S)-2-[(R)-(ethylcarbamoyl)(1-p...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H](CNC(=O)Cc3ccccc3)SC2(C)C)C(C)(C)S1
Show InChI InChI=1S/C35H49N7O5S2/c1-6-36-30(45)27(40-25(44)20-23-15-11-8-12-16-23)33-42-29(35(4,5)49-33)32(47)38-18-17-37-31(46)28-34(2,3)48-26(41-28)21-39-24(43)19-22-13-9-7-10-14-22/h7-16,26-29,33,41-42H,6,17-21H2,1-5H3,(H,36,45)(H,37,46)(H,38,47)(H,39,43)(H,40,44)/t26-,27-,28+,29+,33-/m1/s1
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n/an/a 35n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM600
PNG
(2-[(2R)-2-[(2R,4S)-4-[(2-{[(2R,4S)-2-[(R)-[(carbox...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(O)=O)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H50N8O10S2/c1-37(2)29(45-35(57-37)27(31(53)41-19-25(49)50)43-23(47)17-21-11-7-5-8-12-21)33(55)39-15-16-40-34(56)30-38(3,4)58-36(46-30)28(32(54)42-20-26(51)52)44-24(48)18-22-13-9-6-10-14-22/h5-14,27-30,35-36,45-46H,15-20H2,1-4H3,(H,39,55)(H,40,56)(H,41,53)(H,42,54)(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a 39n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM632
PNG
(2-[(2R)-2-[(2R,4S)-4-[(2-{[(2R,4S)-2-[(R)-[(carbox...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCC(O)=O)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C48H54N8O10S2/c1-47(2)37(55-45(67-47)35(41(63)51-25-33(57)58)53-39(61)31-21-13-11-19-29(31)27-15-7-5-8-16-27)43(65)49-23-24-50-44(66)38-48(3,4)68-46(56-38)36(42(64)52-26-34(59)60)54-40(62)32-22-14-12-20-30(32)28-17-9-6-10-18-28/h5-22,35-38,45-46,55-56H,23-26H2,1-4H3,(H,49,65)(H,50,66)(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,57,58)(H,59,60)/t35-,36-,37+,38+,45-,46-/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM596
PNG
((2R,4S)-2-[(R)-[(cyclohexylmethyl)carbamoyl](1-phe...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC1CCCCC1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C48H70N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-6,9-12,17-20,33-34,37-40,45-46,55-56H,7-8,13-16,21-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 40n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM602
PNG
((2R,4S)-2-[(R)-[(2-hydroxyethyl)carbamoyl](1-pheny...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCO)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C38H54N8O8S2/c1-37(2)29(45-35(55-37)27(31(51)41-17-19-47)43-25(49)21-23-11-7-5-8-12-23)33(53)39-15-16-40-34(54)30-38(3,4)56-36(46-30)28(32(52)42-18-20-48)44-26(50)22-24-13-9-6-10-14-24/h5-14,27-30,35-36,45-48H,15-22H2,1-4H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,49)(H,44,50)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a 40n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM598
PNG
((2R,4S)-2-[(R)-({[4-(dimethylamino)phenyl]methyl}c...)
Show SMILES CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@H](SC3(C)C)[C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccc(cc3)N(C)C)C(C)(C)S2)cc1
Show InChI InChI=1S/C52H68N10O6S2/c1-51(2)43(59-49(69-51)41(57-39(63)29-33-15-11-9-12-16-33)45(65)55-31-35-19-23-37(24-20-35)61(5)6)47(67)53-27-28-54-48(68)44-52(3,4)70-50(60-44)42(58-40(64)30-34-17-13-10-14-18-34)46(66)56-32-36-21-25-38(26-22-36)62(7)8/h9-26,41-44,49-50,59-60H,27-32H2,1-8H3,(H,53,67)(H,54,68)(H,55,65)(H,56,66)(H,57,63)(H,58,64)/t41-,42-,43+,44+,49-,50-/m1/s1
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n/an/a 47n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM617
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(phenylmethane)sulf...)
Show SMILES CCNC(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C36H54N8O8S4/c1-7-37-29(45)25(43-55(49,50)21-23-15-11-9-12-16-23)33-41-27(35(3,4)53-33)31(47)39-19-20-40-32(48)28-36(5,6)54-34(42-28)26(30(46)38-8-2)44-56(51,52)22-24-17-13-10-14-18-24/h9-18,25-28,33-34,41-44H,7-8,19-22H2,1-6H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)/t25-,26-,27+,28+,33-,34-/m1/s1
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n/an/a 58n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM588
PNG
(CHEMBL104525 | [ 2R-[ 2a(R*),4B ] ]-4,4 -[ 1,2-Eth...)
Show SMILES COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)OC)C(C)(C)S1
Show InChI InChI=1S/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t25-,26-,27-,28-,31+,32+/m0/s1
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n/an/a 60n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM605
PNG
((2R)-2-[(2R,4S)-4-[(2-{[(2R,4S)-2-[(1R)-2-(benzoyl...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](COC(=O)c1ccccc1)NC(=O)Cc1ccccc1)[C@@H](COC(=O)c1ccccc1)NC(=O)Cc1ccccc1
Show InChI InChI=1S/C48H56N6O8S2/c1-47(2)39(53-43(63-47)35(29-61-45(59)33-21-13-7-14-22-33)51-37(55)27-31-17-9-5-10-18-31)41(57)49-25-26-50-42(58)40-48(3,4)64-44(54-40)36(30-62-46(60)34-23-15-8-16-24-34)52-38(56)28-32-19-11-6-12-20-32/h5-24,35-36,39-40,43-44,53-54H,25-30H2,1-4H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t35-,36-,39+,40+,43-,44-/m1/s1
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n/an/a 70n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM622
PNG
((2R,4S)-2-[(R)-[(2-benzylphenyl)formamido](ethylca...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C50H62N8O6S2/c1-7-51-43(61)37(55-41(59)35-25-17-15-23-33(35)29-31-19-11-9-12-20-31)47-57-39(49(3,4)65-47)45(63)53-27-28-54-46(64)40-50(5,6)66-48(58-40)38(44(62)52-8-2)56-42(60)36-26-18-16-24-34(36)30-32-21-13-10-14-22-32/h9-26,37-40,47-48,57-58H,7-8,27-30H2,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,59)(H,56,60)/t37-,38-,39+,40+,47-,48-/m1/s1
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n/an/a 72n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM592
PNG
(Penicillin Et(NH)2 Sym dimer | benzyl (2R)-2-[(2R...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C48H56N6O8S2/c1-47(2)39(53-43(63-47)37(45(59)61-29-33-21-13-7-14-22-33)51-35(55)27-31-17-9-5-10-18-31)41(57)49-25-26-50-42(58)40-48(3,4)64-44(54-40)38(46(60)62-30-34-23-15-8-16-24-34)52-36(56)28-32-19-11-6-12-20-32/h5-24,37-40,43-44,53-54H,25-30H2,1-4H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t37-,38-,39-,40-,43+,44+/m0/s1
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n/an/a 75n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM604
PNG
((2R,4S)-2-[(1R)-2-hydroxy-1-(1-phenylacetamido)eth...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](CO)NC(=O)Cc1ccccc1)[C@@H](CO)NC(=O)Cc1ccccc1
Show InChI InChI=1S/C34H48N6O6S2/c1-33(2)27(39-31(47-33)23(19-41)37-25(43)17-21-11-7-5-8-12-21)29(45)35-15-16-36-30(46)28-34(3,4)48-32(40-28)24(20-42)38-26(44)18-22-13-9-6-10-14-22/h5-14,23-24,27-28,31-32,39-42H,15-20H2,1-4H3,(H,35,45)(H,36,46)(H,37,43)(H,38,44)/t23-,24-,27+,28+,31-,32-/m1/s1
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n/an/a 140n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM623
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[(2-phenoxyphenyl)f...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1Oc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2Oc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C48H58N8O8S2/c1-7-49-41(59)35(53-39(57)31-23-15-17-25-33(31)63-29-19-11-9-12-20-29)45-55-37(47(3,4)65-45)43(61)51-27-28-52-44(62)38-48(5,6)66-46(56-38)36(42(60)50-8-2)54-40(58)32-24-16-18-26-34(32)64-30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38+,45-,46-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM612
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(phenylformamido)me...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C36H50N8O6S2/c1-7-37-29(47)23(41-27(45)21-15-11-9-12-16-21)33-43-25(35(3,4)51-33)31(49)39-19-20-40-32(50)26-36(5,6)52-34(44-26)24(30(48)38-8-2)42-28(46)22-17-13-10-14-18-22/h9-18,23-26,33-34,43-44H,7-8,19-20H2,1-6H3,(H,37,47)(H,38,48)(H,39,49)(H,40,50)(H,41,45)(H,42,46)/t23-,24-,25+,26+,33-,34-/m1/s1
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n/an/a 390n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM597
PNG
((2R,4S)-2-[(R)-[benzyl(methyl)carbamoyl](1-phenyla...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)N(C)Cc2ccccc2)C(C)(C)S1
Show InChI InChI=1S/C50H62N8O6S2/c1-49(2)41(55-45(65-49)39(53-37(59)29-33-19-11-7-12-20-33)47(63)57(5)31-35-23-15-9-16-24-35)43(61)51-27-28-52-44(62)42-50(3,4)66-46(56-42)40(54-38(60)30-34-21-13-8-14-22-34)48(64)58(6)32-36-25-17-10-18-26-36/h7-26,39-42,45-46,55-56H,27-32H2,1-6H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60)/t39-,40-,41-,42-,45+,46+/m0/s1
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n/an/a 820n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM614
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[1-(naphthalen-2-yl...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccc3ccccc3c2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C46H58N8O6S2/c1-7-47-39(57)35(51-33(55)25-27-17-19-29-13-9-11-15-31(29)23-27)43-53-37(45(3,4)61-43)41(59)49-21-22-50-42(60)38-46(5,6)62-44(54-38)36(40(58)48-8-2)52-34(56)26-28-18-20-30-14-10-12-16-32(30)24-28/h9-20,23-24,35-38,43-44,53-54H,7-8,21-22,25-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,55)(H,52,56)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 820n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM603
PNG
((2R,4S)-2-[(R)-[bis(2-hydroxyethyl)carbamoyl](1-ph...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)N(CCO)CCO)[C@H](NC(=O)Cc1ccccc1)C(=O)N(CCO)CCO
Show InChI InChI=1S/C42H62N8O10S2/c1-41(2)33(47-37(61-41)31(39(59)49(17-21-51)18-22-52)45-29(55)25-27-11-7-5-8-12-27)35(57)43-15-16-44-36(58)34-42(3,4)62-38(48-34)32(40(60)50(19-23-53)20-24-54)46-30(56)26-28-13-9-6-10-14-28/h5-14,31-34,37-38,47-48,51-54H,15-26H2,1-4H3,(H,43,57)(H,44,58)(H,45,55)(H,46,56)/t31-,32-,33-,34-,37+,38+/m0/s1
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n/an/a 840n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM50407005
PNG
(CHEMBL2021323 | CHEMBL2021324 | penicillin deriv. ...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a 1.30E+3n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM50407005
PNG
(CHEMBL2021323 | CHEMBL2021324 | penicillin deriv. ...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a 1.30E+3n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM624
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)({[2-(phenylamino)p...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1ccccc1Nc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2Nc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C48H60N10O6S2/c1-7-49-41(61)35(55-39(59)31-23-15-17-25-33(31)53-29-19-11-9-12-20-29)45-57-37(47(3,4)65-45)43(63)51-27-28-52-44(64)38-48(5,6)66-46(58-38)36(42(62)50-8-2)56-40(60)32-24-16-18-26-34(32)54-30-21-13-10-14-22-30/h9-26,35-38,45-46,53-54,57-58H,7-8,27-28H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,55,59)(H,56,60)/t35-,36-,37+,38+,45-,46-/m1/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM606
PNG
((2R,4S)-N-(2-{[(2R,4S)-5,5-dimethyl-2-[(1-phenylac...)
Show SMILES CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H](CNC(=O)Cc2ccccc2)SC1(C)C
Show InChI InChI=1S/C32H44N6O4S2/c1-31(2)27(37-25(43-31)19-35-23(39)17-21-11-7-5-8-12-21)29(41)33-15-16-34-30(42)28-32(3,4)44-26(38-28)20-36-24(40)18-22-13-9-6-10-14-22/h5-14,25-28,37-38H,15-20H2,1-4H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t25-,26-,27+,28+/m1/s1
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n/an/a 7.80E+3n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM608
PNG
((4S)-N-(2-{[(2R,4S)-2-[(R)-(ethylcarbamoyl)(1-phen...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2NCSC2(C)C)C(C)(C)S1
Show InChI InChI=1S/C26H40N6O4S2/c1-6-27-21(34)18(31-17(33)14-16-10-8-7-9-11-16)24-32-20(26(4,5)38-24)23(36)29-13-12-28-22(35)19-25(2,3)37-15-30-19/h7-11,18-20,24,30,32H,6,12-15H2,1-5H3,(H,27,34)(H,28,35)(H,29,36)(H,31,33)/t18-,19+,20+,24-/m1/s1
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n/an/a 8.80E+3n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM618
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[1-(4-hydroxyphenyl...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccc(O)cc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O8S2/c1-7-39-31(51)27(43-25(49)19-21-9-13-23(47)14-10-21)35-45-29(37(3,4)55-35)33(53)41-17-18-42-34(54)30-38(5,6)56-36(46-30)28(32(52)40-8-2)44-26(50)20-22-11-15-24(48)16-12-22/h9-16,27-30,35-36,45-48H,7-8,17-20H2,1-6H3,(H,39,51)(H,40,52)(H,41,53)(H,42,54)(H,43,49)(H,44,50)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a>1.20E+4n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM611
PNG
((2R,4S)-2-[(R)-amino(ethylcarbamoyl)methyl]-N-(2-{...)
Show SMILES CCNC(=O)[C@@H](N)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](N)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C22H42N8O4S2/c1-7-25-15(31)11(23)19-29-13(21(3,4)35-19)17(33)27-9-10-28-18(34)14-22(5,6)36-20(30-14)12(24)16(32)26-8-2/h11-14,19-20,29-30H,7-10,23-24H2,1-6H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t11-,12-,13+,14+,19-,20-/m1/s1
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n/an/a 1.20E+5n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%