UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36139880
36139880
36139970
36139970
36139973
36139973
36140023
36140023
36140026
36140026

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2,5-dibenzyloxy-1,6-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 2500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2500 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.08 13.27 -12.3 2 6 0 77 578.652 17 ↓

Analogs

36139970
36139970
36139973
36139973
36140023
36140023
36140026
36140026
36139876
36139876

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 2500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2500 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.08 13.06 -12.78 2 6 0 77 578.652 17 ↓

Analogs

36139888
36139888
36140050
36140050
36140054
36140054
14946625
14946625

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,2S,3R,4S)-5-benzyloxy-1-(benzyloxymethyl)-4-[(4-cyanophenyl)methoxy]-2,3-dihydroxy-pentoxy]m 4-[[(1R,2S,3R,4S)-5-benzyloxy-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 5400 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5400 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.26 14.83 -14.09 2 8 0 125 592.692 17 ↓

Analogs

36140050
36140050
36140054
36140054
36139884
36139884
14946625
14946625

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,2S,3S,4S)-5-benzyloxy-1-(benzyloxymethyl)-4-[(4-cyanophenyl)methoxy]-2,3-dihydroxy-pentoxy]m 4-[[(1R,2S,3S,4S)-5-benzyloxy-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 5400 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5400 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.26 15.74 -13.61 2 8 0 125 592.692 17 ↓

Analogs

36139894
36139894
36140029
36140029
36140033
36140033
3994289
3994289

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-dibenzyloxy-2,5-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 6400 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 6400 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.21 13.25 -16.05 2 6 0 77 614.632 17 ↓

Analogs

36140029
36140029
36140033
36140033
3994289
3994289

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 6400 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 6400 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.21 14.33 -12.67 2 6 0 77 614.632 17 ↓

Analogs

36139901
36139901
36140036
36140036
36140039
36140039
34593435
34593435
34593436
34593436

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-dibenzyloxy-2,5-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 3700 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 3700 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 13.47 -13.2 2 6 0 77 578.652 17 ↓

Analogs

36140036
36140036
36140039
36140039
34593435
34593435
34593436
34593436
34593437
34593437

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 3700 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 3700 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 13.3 -13.37 2 6 0 77 578.652 17 ↓

Analogs

36139908
36139908
36139938
36139938
36139940
36139940
14946623
14946623

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2,4-difluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 4200 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 4200 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.26 13.62 -10.24 2 6 0 77 614.632 17 ↓

Analogs

36139938
36139938
36139940
36139940
36139904
36139904
14946623
14946623

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2,4-difluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 4200 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 4200 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.26 13.41 -10.82 2 6 0 77 614.632 17 ↓

Analogs

36139919
36139919
14946639
14946639

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis(o-tolylmethoxy)hexane-3,4-diol (2S,3R,4S,5R)-1,6-bis[(2-fluorop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 800 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 800 0.19 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 800 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.78 14.86 -12.58 2 6 0 77 606.706 17 ↓

Analogs

36139912
36139912
14946639
14946639

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis(o-tolylmethoxy)hexane-3,4-diol (2S,3S,4S,5R)-1,6-bis[(2-fluorop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 800 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 800 0.19 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 800 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.78 14.71 -13.27 2 6 0 77 606.706 17 ↓

Analogs

34887379
34887379
3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2,5-dibenzyloxy-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]hexane-3,4-diol (2S,3R,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 1200 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1200 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.43 7.79 -16.25 4 8 0 118 602.724 19 ↓

Analogs

34887379
34887379
3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]hexane-3,4-diol (2S,3S,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 1200 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1200 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.43 7.58 -16.92 4 8 0 118 602.724 19 ↓

Analogs

36139935
36139935
43361958
43361958
43361960
43361960
14946626
14946626

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,3R,4S,5R)-2,5-dibenzyloxy-6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-hexoxy]methyl]benzoic 4-[[(2S,3R,4S,5R)-2,5-dibenzylox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 5000 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5000 0.16 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.57 14.27 -108.69 2 10 -2 158 628.674 19 ↓

Analogs

43361958
43361958
43361960
43361960
36139931
36139931
14946626
14946626

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,3S,4S,5R)-2,5-dibenzyloxy-6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-hexoxy]methyl]benzoic 4-[[(2S,3S,4S,5R)-2,5-dibenzylox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 5000 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5000 0.16 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.57 14.06 -109.13 2 10 -2 158 628.674 19 ↓

Analogs

36139940
36139940
36139904
36139904
36139908
36139908

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-dibenzyloxy-2,5-bis[(2,4-difluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 2600 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2600 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.26 13.6 -11.56 2 6 0 77 614.632 17 ↓

Analogs

36139904
36139904
36139908
36139908

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis[(2,4-difluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 2600 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2600 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.26 13.44 -11.59 2 6 0 77 614.632 17 ↓

Analogs

36139947
36139947
36139988
36139988
36139992
36139992
14946620
14946620

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-dibenzyloxy-2,5-bis[(3-fluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 1800 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1800 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.03 13.27 -13 2 6 0 77 578.652 17 ↓

Analogs

36139988
36139988
36139992
36139992
36139943
36139943
14946620
14946620

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis[(3-fluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 1800 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1800 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.03 13.05 -13.47 2 6 0 77 578.652 17 ↓

Analogs

34887379
34887379
3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-dibenzyloxy-2,5-bis[[4-(hydroxymethyl)phenyl]methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 10000 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 10000 0.16 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.43 8.7 -13.92 4 8 0 118 602.724 19 ↓

Analogs

3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis[[4-(hydroxymethyl)phenyl]methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 10000 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 10000 0.16 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.43 9.61 -13.25 4 8 0 118 602.724 19 ↓

Analogs

3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,2,5,6-tetrakis(p-tolylmethoxy)hexane-3,4-diol (2S,3R,4S,5R)-1,2,5,6-tetrakis(p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 7000 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 7000 0.16 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.54 15.84 -11.48 2 6 0 77 598.78 17 ↓

Analogs

3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,2,5,6-tetrakis(p-tolylmethoxy)hexane-3,4-diol (2S,3S,4S,5R)-1,2,5,6-tetrakis(p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 7000 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 7000 0.16 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.54 15.62 -12.11 2 6 0 77 598.78 17 ↓

Analogs

36139973
36139973
36140023
36140023
36140026
36140026
36139876
36139876
14946617
14946617

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,2,5,6-tetrakis[(4-fluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,2,5,6-tetrakis[(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 1600 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1600 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.41 13.4 -13.36 2 6 0 77 614.632 17 ↓

Analogs

14946617
14946617

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,2,5,6-tetrakis[(4-fluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,2,5,6-tetrakis[(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 1600 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1600 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.41 13.18 -13.7 2 6 0 77 614.632 17 ↓

Analogs

3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-dibenzyloxy-2,5-bis(p-tolylmethoxy)hexane-3,4-diol (2S,3R,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 3700 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 3700 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.65 15.39 -9.19 2 6 0 77 570.726 17 ↓

Analogs

3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis(p-tolylmethoxy)hexane-3,4-diol (2S,3S,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 3700 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 3700 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.65 16.31 -8.56 2 6 0 77 570.726 17 ↓

Analogs

36139992
36139992
36139943
36139943
36139947
36139947

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2,5-dibenzyloxy-1,6-bis[(3-fluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 1500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1500 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.03 13.27 -13.3 2 6 0 77 578.652 17 ↓

Analogs

36139943
36139943
36139947
36139947

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(3-fluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 1500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1500 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.03 13.06 -13.8 2 6 0 77 578.652 17 ↓

Analogs

3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2,5-dibenzyloxy-1,6-bis(p-tolylmethoxy)hexane-3,4-diol (2S,3R,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 3000 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 3000 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.65 14.48 -11.39 2 6 0 77 570.726 17 ↓

Analogs

3994288
3994288

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis(p-tolylmethoxy)hexane-3,4-diol (2S,3S,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 3000 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 3000 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.65 14.26 -11.95 2 6 0 77 570.726 17 ↓

Analogs

36140007
36140007
36140011
36140011
36140015
36140015
14946619
14946619

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2,5-dibenzyloxy-1,6-bis[(4-chlorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 5200 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5200 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.11 14.17 -11.15 2 6 0 77 611.562 17 ↓

Analogs

36140011
36140011
36140015
36140015
36140004
36140004
14946619
14946619

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(4-chlorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 5200 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5200 0.18 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.11 13.96 -11.69 2 6 0 77 611.562 17 ↓

Analogs

36140015
36140015
36140004
36140004
36140007
36140007

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-dibenzyloxy-2,5-bis[(4-chlorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 2000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2000 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.11 14.17 -10.62 2 6 0 77 611.562 17 ↓

Analogs

36140004
36140004
36140007
36140007

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis[(4-chlorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 2000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2000 0.19 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.11 13.95 -11.12 2 6 0 77 611.562 17 ↓

Analogs

14946617
14946617

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-dibenzyloxy-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 700 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 700 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 700 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.08 13.27 -11.75 2 6 0 77 578.652 17 ↓

Analogs

14946617
14946617

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,6-dibenzyloxy-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 700 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 700 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 700 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.08 13.05 -12.18 2 6 0 77 578.652 17 ↓

Analogs

36140033
36140033
3994289
3994289

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 330 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 330 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 330 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.21 13.26 -14.98 2 6 0 77 614.632 17 ↓

Analogs

3994289
3994289

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 330 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 330 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 330 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.21 13.05 -15.53 2 6 0 77 614.632 17 ↓

Analogs

36140039
36140039
34593435
34593435
34593436
34593436
34593437
34593437

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 600 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 600 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 600 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 13.48 -11.46 2 6 0 77 578.652 17 ↓

Analogs

34593435
34593435
34593436
34593436
34593437
34593437

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-2,5-dibenzyloxy-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 600 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 600 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 600 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 13.27 -12.16 2 6 0 77 578.652 17 ↓

Analogs

36140047
36140047
3994290
3994290

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (2S,3R,4S,5R)-1,6-bis[(2-fluorop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 200 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 200 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 200 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.31 13.62 -12.83 2 6 0 77 614.632 17 ↓

Analogs

3994290
3994290

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (2S,3S,4S,5R)-1,6-bis[(2-fluorop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 200 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 200 0.21 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 200 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.31 13.4 -13.26 2 6 0 77 614.632 17 ↓

Analogs

36140054
36140054
36139884
36139884
36139888
36139888

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,3R,4S,5R)-2,5-dibenzyloxy-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-hexoxy]methyl]benzonitril 4-[[(2S,3R,4S,5R)-2,5-dibenzylox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 4300 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 4300 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.26 13.92 -16.69 2 8 0 125 592.692 17 ↓

Analogs

36139884
36139884
36139888
36139888

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,3S,4S,5R)-2,5-dibenzyloxy-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxy-hexoxy]methyl]benzonitril 4-[[(2S,3S,4S,5R)-2,5-dibenzylox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 4300 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 4300 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.26 13.71 -17.25 2 8 0 125 592.692 17 ↓

Parameters Provided:

ring.id = 66959
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 66959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=66959&filter.purchasability=annotated

Embed Link to Results