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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50035234   
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)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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 270n/an/an/an/an/an/a



University College Dublin

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 12: 1763-6 (2002)


BindingDB Entry DOI: 10.7270/Q22R3S65
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 370n/an/an/an/an/an/a



University College Dublin

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 12: 1763-6 (2002)


BindingDB Entry DOI: 10.7270/Q22R3S65
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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n/an/a 530n/an/an/an/an/an/a



University College Dublin

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1763-6 (2002)


BindingDB Entry DOI: 10.7270/Q22R3S65
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50114971
PNG
(CHEMBL294938 | [(3R,5R,6R)-4-Benzyloxy-5-hydroxy-6...)
Show SMILES CO[C@@H]1OC(CNC(=O)OCc2ccccc2)[C@@H](Oc2ccc(OC)cc2)C(OCc2ccccc2)[C@H]1O
Show InChI InChI=1S/C29H33NO8/c1-33-22-13-15-23(16-14-22)37-26-24(17-30-29(32)36-19-21-11-7-4-8-12-21)38-28(34-2)25(31)27(26)35-18-20-9-5-3-6-10-20/h3-16,24-28,31H,17-19H2,1-2H3,(H,30,32)/t24?,25-,26-,27?,28-/m1/s1
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n/an/a 4.48E+3n/an/an/an/an/an/a



University College Dublin

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 12: 1763-6 (2002)


BindingDB Entry DOI: 10.7270/Q22R3S65
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50114968
PNG
(((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-te...)
Show SMILES CO[C@@H]1OC(CNC(=O)OCc2ccccc2)[C@@H](O)C(OCc2ccccc2)[C@H]1O
Show InChI InChI=1S/C22H27NO7/c1-27-21-19(25)20(28-13-15-8-4-2-5-9-15)18(24)17(30-21)12-23-22(26)29-14-16-10-6-3-7-11-16/h2-11,17-21,24-25H,12-14H2,1H3,(H,23,26)/t17?,18-,19-,20?,21-/m1/s1
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n/an/a 4.66E+3n/an/an/an/an/an/a



University College Dublin

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 12: 1763-6 (2002)


BindingDB Entry DOI: 10.7270/Q22R3S65
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50114970
PNG
((6R,7R,8aR)-8-Benzyloxy-6-methoxy-2-phenyl-hexahyd...)
Show SMILES CO[C@@H]1OC2COC(O[C@H]2C(OCc2ccccc2)[C@H]1O)c1ccccc1
Show InChI InChI=1S/C21H24O6/c1-23-21-17(22)19(24-12-14-8-4-2-5-9-14)18-16(26-21)13-25-20(27-18)15-10-6-3-7-11-15/h2-11,16-22H,12-13H2,1H3/t16?,17-,18-,19?,20?,21-/m1/s1
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n/an/a 4.85E+3n/an/an/an/an/an/a



University College Dublin

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 12: 1763-6 (2002)


BindingDB Entry DOI: 10.7270/Q22R3S65
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50114969
PNG
(CHEMBL51564 | N-[(3R,5R,6R)-4-Benzyloxy-5-hydroxy-...)
Show SMILES CO[C@@H]1OC(CNC(C)=O)[C@@H](Oc2ccc(OC)cc2)C(OCc2ccccc2)[C@H]1O
Show InChI InChI=1S/C23H29NO7/c1-15(25)24-13-19-21(30-18-11-9-17(27-2)10-12-18)22(20(26)23(28-3)31-19)29-14-16-7-5-4-6-8-16/h4-12,19-23,26H,13-14H2,1-3H3,(H,24,25)/t19?,20-,21-,22?,23-/m1/s1
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n/an/a 7.74E+3n/an/an/an/an/an/a



University College Dublin

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 12: 1763-6 (2002)


BindingDB Entry DOI: 10.7270/Q22R3S65
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50114965
PNG
(CHEMBL52487 | N-((3S,5R,6S)-3,4,5-Trihydroxy-6-phe...)
Show SMILES CC(=O)NCC1O[C@@H](Oc2ccccc2)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C14H19NO6/c1-8(16)15-7-10-11(17)12(18)13(19)14(21-10)20-9-5-3-2-4-6-9/h2-6,10-14,17-19H,7H2,1H3,(H,15,16)/t10?,11-,12?,13+,14-/m1/s1
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n/an/a 8.95E+3n/an/an/an/an/an/a



University College Dublin

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 12: 1763-6 (2002)


BindingDB Entry DOI: 10.7270/Q22R3S65
More data for this
Ligand-Target Pair