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Compile Data Set for Download or QSAR

Found 10 hits with Last Name = 'naidoo' and Initial = 'a'   
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)		BDBM13934
PNG
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		BDBM50483620
PNG
(CHEMBL1761675)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC12NC(=O)C3(O)C4C5C(C14)C1CC5C3C21 |r,THB:35:36:43.42:40,38:37:43.42:40|
Show InChI InChI=1S/C29H42N6O9/c1-4-9(2)22(33-24(40)13(30)8-36)26(42)31-10(3)23(39)32-14(5-6-15(37)38)25(41)34-29-19-12-7-11-16-17(12)21(29)20(16)28(44,18(11)19)27(43)35-29/h9-14,16-22,36,44H,4-8,30H2,1-3H3,(H,31,42)(H,32,39)(H,33,40)(H,34,41)(H,35,43)(H,37,38)/t9-,10-,11?,12?,13-,14-,16?,17?,18?,19?,20?,21?,22-,28?,29?/m0/s1
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n/an/a 78n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50484277
PNG
(CHEMBL1829140)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)NC12NC(=O)C3(O)C4C5C(C14)C1CC5C3C21 |r,THB:26:27:31:34.33,29:28:31:34.33|
Show InChI InChI=1S/C24H35N5O6/c1-4-7(2)18(27-20(32)11(25)6-30)21(33)26-8(3)19(31)28-24-15-10-5-9-12-13(10)17(24)16(12)23(35,14(9)15)22(34)29-24/h7-18,30,35H,4-6,25H2,1-3H3,(H,26,33)(H,27,32)(H,28,31)(H,29,34)/t7-,8-,9?,10?,11-,12?,13?,14?,15?,16?,17?,18-,23?,24?/m0/s1
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n/an/a 500n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50484277
PNG
(CHEMBL1829140)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)NC12NC(=O)C3(O)C4C5C(C14)C1CC5C3C21 |r,THB:26:27:31:34.33,29:28:31:34.33|
Show InChI InChI=1S/C24H35N5O6/c1-4-7(2)18(27-20(32)11(25)6-30)21(33)26-8(3)19(31)28-24-15-10-5-9-12-13(10)17(24)16(12)23(35,14(9)15)22(34)29-24/h7-18,30,35H,4-6,25H2,1-3H3,(H,26,33)(H,27,32)(H,28,31)(H,29,34)/t7-,8-,9?,10?,11-,12?,13?,14?,15?,16?,17?,18-,23?,24?/m0/s1
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n/an/a 500n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50483627
PNG
(CHEMBL1761678)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC12NC(=O)C3(O)C4C5C(C14)C1CC5C3C21 |r,THB:29:30:37.36:34,32:31:37.36:34|
Show InChI InChI=1S/C26H37N5O7/c1-4-8(2)20(27)23(36)28-9(3)21(34)29-12(5-6-13(32)33)22(35)30-26-17-11-7-10-14-15(11)19(26)18(14)25(38,16(10)17)24(37)31-26/h8-12,14-20,38H,4-7,27H2,1-3H3,(H,28,36)(H,29,34)(H,30,35)(H,31,37)(H,32,33)/t8-,9-,10?,11?,12-,14?,15?,16?,17?,18?,19?,20-,25?,26?/m0/s1
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n/an/a 500n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50483621
PNG
(CHEMBL1761679)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC12NC(=O)C3(O)C4C5C(C14)C1CC5C3C21 |r,THB:37:38:45.44:42,40:39:45.44:42|
Show InChI InChI=1S/C31H46N6O9/c1-5-11(4)24(35-25(41)14(32)9-38)28(44)34-23(10(2)3)27(43)33-15(6-7-16(39)40)26(42)36-31-20-13-8-12-17-18(13)22(31)21(17)30(46,19(12)20)29(45)37-31/h10-15,17-24,38,46H,5-9,32H2,1-4H3,(H,33,43)(H,34,44)(H,35,41)(H,36,42)(H,37,45)(H,39,40)/t11-,12?,13?,14-,15-,17?,18?,19?,20?,21?,22?,23-,24-,30?,31?/m0/s1
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UniProtKB/TrEMBL

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n/an/a 2.00E+3n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50483625
PNG
(CHEMBL1761680)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC12NC(=O)C3(O)C4C5C(C14)C1CC5C3C21 |r,THB:35:36:43.42:40,38:37:43.42:40|
Show InChI InChI=1S/C29H43N7O8/c1-4-9(2)22(34-24(40)13(30)8-37)26(42)32-10(3)23(39)33-14(5-6-15(31)38)25(41)35-29-19-12-7-11-16-17(12)21(29)20(16)28(44,18(11)19)27(43)36-29/h9-14,16-22,37,44H,4-8,30H2,1-3H3,(H2,31,38)(H,32,42)(H,33,39)(H,34,40)(H,35,41)(H,36,43)/t9-,10-,11?,12?,13-,14-,16?,17?,18?,19?,20?,21?,22-,28?,29?/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50483623
PNG
(CHEMBL1761677)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC12NC(=O)C3(OC(C)=O)C4C5C(C14)C1CC5C3C21 |r,THB:38:39:46.45:43,41:40:46.45:43|
Show InChI InChI=1S/C31H44N6O10/c1-5-10(2)24(35-26(43)15(32)9-38)28(45)33-11(3)25(42)34-16(6-7-17(40)41)27(44)36-31-21-14-8-13-18-19(14)23(31)22(18)30(20(13)21,29(46)37-31)47-12(4)39/h10-11,13-16,18-24,38H,5-9,32H2,1-4H3,(H,33,45)(H,34,42)(H,35,43)(H,36,44)(H,37,46)(H,40,41)/t10-,11-,13?,14?,15-,16-,18?,19?,20?,21?,22?,23?,24-,30?,31?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50483626
PNG
(CHEMBL1761676)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)Nc1cccc(O)c1 |r|
Show InChI InChI=1S/C23H35N5O8/c1-4-12(2)19(28-21(34)16(24)11-29)23(36)25-13(3)20(33)27-17(8-9-18(31)32)22(35)26-14-6-5-7-15(30)10-14/h5-7,10,12-13,16-17,19,29-30H,4,8-9,11,24H2,1-3H3,(H,25,36)(H,26,35)(H,27,33)(H,28,34)(H,31,32)/t12-,13-,16-,17-,19-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2...

Eur J Med Chem 46: 3976-85 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.071
BindingDB Entry DOI: 10.7270/Q2WD43DZ
More data for this
Ligand-Target Pair