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PubMed code 12639540

Compile data set for download or QSAR
Found 10 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)		BDBM50124714
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-4,...)
Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
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 0.0210n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124721
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3,...)
Show SMILES Nc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccccc4)C3=O)cc12
Show InChI InChI=1S/C34H35N5O3/c35-33-27-18-26(16-17-28(27)36-37-33)22-39-30(20-24-12-6-2-7-13-24)32(41)31(40)29(19-23-10-4-1-5-11-23)38(34(39)42)21-25-14-8-3-9-15-25/h1-18,29-32,40-41H,19-22H2,(H3,35,36,37)/t29-,30-,31+,32+/m1/s1
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 0.0310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124716
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCCCN1[C@H](Cc2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(C)cc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C33H41N5O3/c1-4-5-16-37-28(18-23-10-6-21(2)7-11-23)30(39)31(40)29(19-24-12-8-22(3)9-13-24)38(33(37)41)20-25-14-15-27-26(17-25)32(34)36-35-27/h6-15,17,28-31,39-40H,4-5,16,18-20H2,1-3H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1
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 0.0370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124715
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCCCN1[C@H](Cc2cccc(C)c2)[C@H](O)[C@@H](O)[C@@H](Cc2cccc(C)c2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C33H41N5O3/c1-4-5-14-37-28(18-23-10-6-8-21(2)15-23)30(39)31(40)29(19-24-11-7-9-22(3)16-24)38(33(37)41)20-25-12-13-27-26(17-25)32(34)36-35-27/h6-13,15-17,28-31,39-40H,4-5,14,18-20H2,1-3H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1
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 0.0450n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124722
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES Cc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(C)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C36H39N5O3/c1-23-8-12-25(13-9-23)19-31-33(42)34(43)32(20-26-14-10-24(2)11-15-26)41(36(44)40(31)21-27-6-4-3-5-7-27)22-28-16-17-30-29(18-28)35(37)39-38-30/h3-18,31-34,42-43H,19-22H2,1-2H3,(H3,37,38,39)/t31-,32-,33+,34+/m1/s1
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 0.0470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124718
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES Cc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C36H39N5O3/c1-23-8-6-12-26(16-23)19-31-33(42)34(43)32(20-27-13-7-9-24(2)17-27)41(36(44)40(31)21-25-10-4-3-5-11-25)22-28-14-15-30-29(18-28)35(37)39-38-30/h3-18,31-34,42-43H,19-22H2,1-2H3,(H3,37,38,39)/t31-,32-,33+,34+/m1/s1
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 0.0620n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124723
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)cc1
Show InChI InChI=1S/C38H43N5O3/c1-3-25-10-14-27(15-11-25)21-33-35(44)36(45)34(22-28-16-12-26(4-2)13-17-28)43(38(46)42(33)23-29-8-6-5-7-9-29)24-30-18-19-32-31(20-30)37(39)41-40-32/h5-20,33-36,44-45H,3-4,21-24H2,1-2H3,(H3,39,40,41)/t33-,34-,35+,36+/m1/s1
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 0.0720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124717
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCCCN1[C@H](Cc2ccc(CC)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(CC)cc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C35H45N5O3/c1-4-7-18-39-30(20-25-12-8-23(5-2)9-13-25)32(41)33(42)31(21-26-14-10-24(6-3)11-15-26)40(35(39)43)22-27-16-17-29-28(19-27)34(36)38-37-29/h8-17,19,30-33,41-42H,4-7,18,20-22H2,1-3H3,(H3,36,37,38)/t30-,31-,32+,33+/m1/s1
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 0.0940n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124719
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES CCCCN1[C@H](Cc2cc(C)cc(C)c2)[C@H](O)[C@@H](O)[C@@H](Cc2cc(C)cc(C)c2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C35H45N5O3/c1-6-7-10-39-30(18-26-13-21(2)11-22(3)14-26)32(41)33(42)31(19-27-15-23(4)12-24(5)16-27)40(35(39)43)20-25-8-9-29-28(17-25)34(36)38-37-29/h8-9,11-17,30-33,41-42H,6-7,10,18-20H2,1-5H3,(H3,36,37,38)/t30-,31-,32+,33+/m1/s1
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 0.190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50124720
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-3-...)
Show SMILES Cc1cc(C)cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(C)cc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)c1
Show InChI InChI=1S/C38H43N5O3/c1-23-12-24(2)15-29(14-23)19-33-35(44)36(45)34(20-30-16-25(3)13-26(4)17-30)43(38(46)42(33)21-27-8-6-5-7-9-27)22-28-10-11-32-31(18-28)37(39)41-40-32/h5-18,33-36,44-45H,19-22H2,1-4H3,(H3,39,40,41)/t33-,34-,35+,36+/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-Protease was determined

Bioorg Med Chem Lett 13: 605-8 (2003)


BindingDB Entry DOI: 10.7270/Q27D2THB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%