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PubMed code 7520080

Compile data set for download or QSAR
Found 18 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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030220
PNG
(4-[(10R,13R)-17-(1,5-Dimethyl-hexyl)-10,13-dimethy...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CC=C4CC(CC[C@]4(C)C3CC[C@]12C)OC(=O)Nc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O |t:14|
Show InChI InChI=1S/C38H53NO9S2/c1-22(2)7-6-8-23(3)30-11-12-31-29-10-9-25-19-26(13-15-37(25,4)32(29)14-16-38(30,31)5)48-36(41)39-33-20-27(49(42,43)44)17-24-18-28(50(45,46)47)21-34(40)35(24)33/h9,17-18,20-23,26,29-32,40H,6-8,10-16,19H2,1-5H3,(H,39,41)(H,42,43,44)(H,45,46,47)/t23?,26?,29?,30?,31?,32?,37-,38+/m0/s1
PDB
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PC sid
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n/an/a 60n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030217
PNG
(CHEMBL313213 | Hexadecanoic acid 1-hexadecanoylami...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1c(OC(=O)CCCCCCCCCCCCCCC)cc(c2ccccc12)S(O)(=O)=O
Show InChI InChI=1S/C42H69NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-40(44)43-42-37-32-30-29-31-36(37)39(50(46,47)48)35-38(42)49-41(45)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35H,3-28,33-34H2,1-2H3,(H,43,44)(H,46,47,48)
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n/an/a 720n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030215
PNG
(4-Hexadecanoylamino-naphthalene-1,5-disulfonic aci...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1ccc(c2cccc(c12)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C26H39NO7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(28)27-22-19-20-23(35(29,30)31)21-16-15-17-24(26(21)22)36(32,33)34/h15-17,19-20H,2-14,18H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)
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n/an/a 1.60E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030218
PNG
(4-Hexadecanoylamino-3-hydroxy-naphthalene-1-sulfon...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1c(O)cc(c2ccccc12)S(O)(=O)=O
Show InChI InChI=1S/C26H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(29)27-26-22-18-16-15-17-21(22)24(20-23(26)28)33(30,31)32/h15-18,20,28H,2-14,19H2,1H3,(H,27,29)(H,30,31,32)
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n/an/a 3.20E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030218
PNG
(4-Hexadecanoylamino-3-hydroxy-naphthalene-1-sulfon...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1c(O)cc(c2ccccc12)S(O)(=O)=O
Show InChI InChI=1S/C26H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(29)27-26-22-18-16-15-17-21(22)24(20-23(26)28)33(30,31)32/h15-18,20,28H,2-14,19H2,1H3,(H,27,29)(H,30,31,32)
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n/an/a 3.20E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030219
PNG
(Biphenyl-4,4'-dicarboxylic acid bis-(3,6-disulfo-n...)
Show SMILES OS(=O)(=O)c1ccc2c(OC(=O)c3ccc(cc3)-c3ccc(cc3)C(=O)Oc3cc(cc4cc(ccc34)S(O)(=O)=O)S(O)(=O)=O)cc(cc2c1)S(O)(=O)=O
Show InChI InChI=1S/C34H22O16S4/c35-33(49-31-17-27(53(43,44)45)15-23-13-25(51(37,38)39)9-11-29(23)31)21-5-1-19(2-6-21)20-3-7-22(8-4-20)34(36)50-32-18-28(54(46,47)48)16-24-14-26(52(40,41)42)10-12-30(24)32/h1-18H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
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n/an/a 3.40E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030216
PNG
(4-[5-(3,6-disulfo-1-naphthyloxysulfonyl)-1-naphthy...)
Show SMILES OS(=O)(=O)c1ccc2c(OS(=O)(=O)c3cccc4c(cccc34)S(=O)(=O)Oc3cc(cc4cc(ccc34)S(O)(=O)=O)S(O)(=O)=O)cc(cc2c1)S(O)(=O)=O
Show InChI InChI=1S/C30H20O18S6/c31-49(32,33)19-7-9-23-17(11-19)13-21(51(37,38)39)15-27(23)47-53(43,44)29-5-1-3-25-26(29)4-2-6-30(25)54(45,46)48-28-16-22(52(40,41)42)14-18-12-20(50(34,35)36)8-10-24(18)28/h1-16H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
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n/an/a 4.30E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030217
PNG
(CHEMBL313213 | Hexadecanoic acid 1-hexadecanoylami...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1c(OC(=O)CCCCCCCCCCCCCCC)cc(c2ccccc12)S(O)(=O)=O
Show InChI InChI=1S/C42H69NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-40(44)43-42-37-32-30-29-31-36(37)39(50(46,47)48)35-38(42)49-41(45)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35H,3-28,33-34H2,1-2H3,(H,43,44)(H,46,47,48)
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n/an/a 6.60E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030215
PNG
(4-Hexadecanoylamino-naphthalene-1,5-disulfonic aci...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1ccc(c2cccc(c12)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C26H39NO7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(28)27-22-19-20-23(35(29,30)31)21-16-15-17-24(26(21)22)36(32,33)34/h15-17,19-20H,2-14,18H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)
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n/an/a 6.70E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030219
PNG
(Biphenyl-4,4'-dicarboxylic acid bis-(3,6-disulfo-n...)
Show SMILES OS(=O)(=O)c1ccc2c(OC(=O)c3ccc(cc3)-c3ccc(cc3)C(=O)Oc3cc(cc4cc(ccc34)S(O)(=O)=O)S(O)(=O)=O)cc(cc2c1)S(O)(=O)=O
Show InChI InChI=1S/C34H22O16S4/c35-33(49-31-17-27(53(43,44)45)15-23-13-25(51(37,38)39)9-11-29(23)31)21-5-1-19(2-6-21)20-3-7-22(8-4-20)34(36)50-32-18-28(54(46,47)48)16-24-14-26(52(40,41)42)10-12-30(24)32/h1-18H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
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n/an/a 6.90E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030220
PNG
(4-[(10R,13R)-17-(1,5-Dimethyl-hexyl)-10,13-dimethy...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CC=C4CC(CC[C@]4(C)C3CC[C@]12C)OC(=O)Nc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O |t:14|
Show InChI InChI=1S/C38H53NO9S2/c1-22(2)7-6-8-23(3)30-11-12-31-29-10-9-25-19-26(13-15-37(25,4)32(29)14-16-38(30,31)5)48-36(41)39-33-20-27(49(42,43)44)17-24-18-28(50(45,46)47)21-34(40)35(24)33/h9,17-18,20-23,26,29-32,40H,6-8,10-16,19H2,1-5H3,(H,39,41)(H,42,43,44)(H,45,46,47)/t23?,26?,29?,30?,31?,32?,37-,38+/m0/s1
PDB
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n/an/a 7.90E+3n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50030219
PNG
(Biphenyl-4,4'-dicarboxylic acid bis-(3,6-disulfo-n...)
Show SMILES OS(=O)(=O)c1ccc2c(OC(=O)c3ccc(cc3)-c3ccc(cc3)C(=O)Oc3cc(cc4cc(ccc34)S(O)(=O)=O)S(O)(=O)=O)cc(cc2c1)S(O)(=O)=O
Show InChI InChI=1S/C34H22O16S4/c35-33(49-31-17-27(53(43,44)45)15-23-13-25(51(37,38)39)9-11-29(23)31)21-5-1-19(2-6-21)20-3-7-22(8-4-20)34(36)50-32-18-28(54(46,47)48)16-24-14-26(52(40,41)42)10-12-30(24)32/h1-18H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
PDB
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n/an/a 1.44E+4n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50030217
PNG
(CHEMBL313213 | Hexadecanoic acid 1-hexadecanoylami...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1c(OC(=O)CCCCCCCCCCCCCCC)cc(c2ccccc12)S(O)(=O)=O
Show InChI InChI=1S/C42H69NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-40(44)43-42-37-32-30-29-31-36(37)39(50(46,47)48)35-38(42)49-41(45)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35H,3-28,33-34H2,1-2H3,(H,43,44)(H,46,47,48)
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n/an/a 1.68E+4n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50030220
PNG
(4-[(10R,13R)-17-(1,5-Dimethyl-hexyl)-10,13-dimethy...)
Show SMILES CC(C)CCCC(C)C1CCC2C3CC=C4CC(CC[C@]4(C)C3CC[C@]12C)OC(=O)Nc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O |t:14|
Show InChI InChI=1S/C38H53NO9S2/c1-22(2)7-6-8-23(3)30-11-12-31-29-10-9-25-19-26(13-15-37(25,4)32(29)14-16-38(30,31)5)48-36(41)39-33-20-27(49(42,43)44)17-24-18-28(50(45,46)47)21-34(40)35(24)33/h9,17-18,20-23,26,29-32,40H,6-8,10-16,19H2,1-5H3,(H,39,41)(H,42,43,44)(H,45,46,47)/t23?,26?,29?,30?,31?,32?,37-,38+/m0/s1
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n/an/a 2.18E+4n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50030215
PNG
(4-Hexadecanoylamino-naphthalene-1,5-disulfonic aci...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1ccc(c2cccc(c12)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C26H39NO7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(28)27-22-19-20-23(35(29,30)31)21-16-15-17-24(26(21)22)36(32,33)34/h15-17,19-20H,2-14,18H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)
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n/an/a 2.75E+4n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50030218
PNG
(4-Hexadecanoylamino-3-hydroxy-naphthalene-1-sulfon...)
Show SMILES CCCCCCCCCCCCCCCC(=O)Nc1c(O)cc(c2ccccc12)S(O)(=O)=O
Show InChI InChI=1S/C26H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(29)27-26-22-18-16-15-17-21(22)24(20-23(26)28)33(30,31)32/h15-18,20,28H,2-14,19H2,1H3,(H,27,29)(H,30,31,32)
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n/an/a 4.76E+4n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030216
PNG
(4-[5-(3,6-disulfo-1-naphthyloxysulfonyl)-1-naphthy...)
Show SMILES OS(=O)(=O)c1ccc2c(OS(=O)(=O)c3cccc4c(cccc34)S(=O)(=O)Oc3cc(cc4cc(ccc34)S(O)(=O)=O)S(O)(=O)=O)cc(cc2c1)S(O)(=O)=O
Show InChI InChI=1S/C30H20O18S6/c31-49(32,33)19-7-9-23-17(11-19)13-21(51(37,38)39)15-27(23)47-53(43,44)29-5-1-3-25-26(29)4-2-6-30(25)54(45,46)48-28-16-22(52(40,41)42)14-18-12-20(50(34,35)36)8-10-24(18)28/h1-16H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
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n/an/a 9.13E+4n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50030216
PNG
(4-[5-(3,6-disulfo-1-naphthyloxysulfonyl)-1-naphthy...)
Show SMILES OS(=O)(=O)c1ccc2c(OS(=O)(=O)c3cccc4c(cccc34)S(=O)(=O)Oc3cc(cc4cc(ccc34)S(O)(=O)=O)S(O)(=O)=O)cc(cc2c1)S(O)(=O)=O
Show InChI InChI=1S/C30H20O18S6/c31-49(32,33)19-7-9-23-17(11-19)13-21(51(37,38)39)15-27(23)47-53(43,44)29-5-1-3-25-26(29)4-2-6-30(25)54(45,46)48-28-16-22(52(40,41)42)14-18-12-20(50(34,35)36)8-10-24(18)28/h1-16H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
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n/an/a 2.15E+5n/an/an/an/an/an/a



College of Pharmacy

Curated by ChEMBL


Assay Description
The 50% inhibitory concentration was measured as inhibition of Ribonuclease H activity of reverse transcriptase


J Med Chem 37: 2513-9 (1994)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%