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PubMed code 8295217

Compile data set for download or QSAR
Found 7 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368890
PNG
(CHEMBL1790792)
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)c1ccccc1SCCCCC[C@@H]1SCC2NC(=O)NC12)C(=O)NCCc1scnc1C
Show InChI InChI=1S/C44H68N6O6S3/c1-6-27(4)37(43(55)45-21-20-33-28(5)46-25-59-33)49-42(54)36(26(2)3)40(52)39(51)31(23-29-15-9-7-10-16-29)47-41(53)30-17-12-13-18-34(30)57-22-14-8-11-19-35-38-32(24-58-35)48-44(56)50-38/h12-13,17-18,25-27,29,31-32,35-40,51-52H,6-11,14-16,19-24H2,1-5H3,(H,45,55)(H,47,53)(H,49,54)(H2,48,50,56)/t27-,31+,32?,35+,36-,37+,38?,39-,40-/m1/s1
PDB
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UniProtKB/SwissProt

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 4n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against biotinylated human HIV-1 protease

J Med Chem 37: 293-304 (1994)


BindingDB Entry DOI: 10.7270/Q27S7PD1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368891
PNG
(CHEMBL1790796)
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)c1ccccc1OCCCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C44H66N6O7S/c1-5-28(4)37(43(55)46-25-30-18-13-14-22-45-30)49-42(54)36(27(2)3)40(52)39(51)32(24-29-16-8-6-9-17-29)47-41(53)31-19-11-12-20-34(31)57-23-15-7-10-21-35-38-33(26-58-35)48-44(56)50-38/h11-14,18-20,22,27-29,32-33,35-40,51-52H,5-10,15-17,21,23-26H2,1-4H3,(H,46,55)(H,47,53)(H,49,54)(H2,48,50,56)/t28-,32+,33-,35+,36-,37+,38-,39-,40-/m1/s1
PDB
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UniProtKB/SwissProt

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 10n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against biotinylated human HIV-1 protease

J Med Chem 37: 293-304 (1994)


BindingDB Entry DOI: 10.7270/Q27S7PD1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368893
PNG
(CHEMBL1790794)
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)CCCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)N[C@H]12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C43H71N7O7S/c1-5-28(4)37(42(56)46-25-30-18-13-15-22-44-30)49-41(55)36(27(2)3)40(54)39(53)31(24-29-16-8-6-9-17-29)47-35(52)21-10-7-14-23-45-34(51)20-12-11-19-33-38-32(26-58-33)48-43(57)50-38/h13,15,18,22,27-29,31-33,36-40,53-54H,5-12,14,16-17,19-21,23-26H2,1-4H3,(H,45,51)(H,46,56)(H,47,52)(H,49,55)(H2,48,50,57)/t28-,31+,32?,33+,36-,37+,38+,39-,40-/m1/s1
PDB
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 20n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against biotinylated human HIV-1 protease

J Med Chem 37: 293-304 (1994)


BindingDB Entry DOI: 10.7270/Q27S7PD1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368889
PNG
(CHEMBL1790790)
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)CCCC[C@@H]1SCC2NC(=O)N[C@H]12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C37H60N6O6S/c1-5-23(4)31(36(48)39-20-25-15-11-12-18-38-25)42-35(47)30(22(2)3)34(46)33(45)26(19-24-13-7-6-8-14-24)40-29(44)17-10-9-16-28-32-27(21-50-28)41-37(49)43-32/h11-12,15,18,22-24,26-28,30-34,45-46H,5-10,13-14,16-17,19-21H2,1-4H3,(H,39,48)(H,40,44)(H,42,47)(H2,41,43,49)/t23-,26+,27?,28+,30-,31+,32+,33-,34-/m1/s1
PDB
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 45n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against biotinylated human HIV-1 protease

J Med Chem 37: 293-304 (1994)


BindingDB Entry DOI: 10.7270/Q27S7PD1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368892
PNG
(CHEMBL1790797)
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)c1ccccc1SCCCCC[C@@H]1SCC2NC(=O)NC12)C(=O)NCc1ccccn1
Show InChI InChI=1S/C44H66N6O6S2/c1-5-28(4)37(43(55)46-25-30-18-13-14-22-45-30)49-42(54)36(27(2)3)40(52)39(51)32(24-29-16-8-6-9-17-29)47-41(53)31-19-11-12-20-34(31)57-23-15-7-10-21-35-38-33(26-58-35)48-44(56)50-38/h11-14,18-20,22,27-29,32-33,35-40,51-52H,5-10,15-17,21,23-26H2,1-4H3,(H,46,55)(H,47,53)(H,49,54)(H2,48,50,56)/t28-,32+,33?,35+,36-,37+,38?,39-,40-/m1/s1
PDB
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UniProtKB/SwissProt

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 53n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against biotinylated human HIV-1 protease

J Med Chem 37: 293-304 (1994)


BindingDB Entry DOI: 10.7270/Q27S7PD1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368887
PNG
(CHEMBL1790791)
Show SMILES CC[C@@H](C)[C@@H](CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)NC12)NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCOc1ccccc1
Show InChI InChI=1S/C46H69N5O8S/c1-5-30(4)35(27-47-39(52)23-15-14-22-38-41-36(28-60-38)50-46(57)51-41)49-45(56)40(29(2)3)43(54)42(53)34(26-31-16-8-6-9-17-31)48-44(55)33-20-12-13-21-37(33)59-25-24-58-32-18-10-7-11-19-32/h7,10-13,18-21,29-31,34-36,38,40-43,53-54H,5-6,8-9,14-17,22-28H2,1-4H3,(H,47,52)(H,48,55)(H,49,56)(H2,50,51,57)/t30-,34+,35-,36+,38+,40-,41?,42-,43-/m1/s1
PDB
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UniProtKB/SwissProt

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>100n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against biotinylated human HIV-1 protease

J Med Chem 37: 293-304 (1994)


BindingDB Entry DOI: 10.7270/Q27S7PD1
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50368888
PNG
(CHEMBL1790793)
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)CCCC[C@@H]1SCC2NC(=O)NC12)C(=O)NCCc1scnc1C
Show InChI InChI=1S/C37H62N6O6S2/c1-6-22(4)31(36(48)38-17-16-27-23(5)39-20-51-27)42-35(47)30(21(2)3)34(46)33(45)25(18-24-12-8-7-9-13-24)40-29(44)15-11-10-14-28-32-26(19-50-28)41-37(49)43-32/h20-22,24-26,28,30-34,45-46H,6-19H2,1-5H3,(H,38,48)(H,40,44)(H,42,47)(H2,41,43,49)/t22-,25+,26?,28+,30-,31+,32?,33-,34-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 130n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against biotinylated human HIV-1 protease

J Med Chem 37: 293-304 (1994)


BindingDB Entry DOI: 10.7270/Q27S7PD1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%