UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3-ethylphenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 6-(3-ethylphenyl)-4-hydroxy-3-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 262 0.35 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 262 0.35 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 262 0.35 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) 6.11 12.55 -50.89 0 3 -1 53 365.474 5 ↓
Lo Low (pH 4.5-6) 6.11 11.8 -18.4 1 3 0 50 366.482 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 1934 0.28 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 1934 0.28 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) 5.74 12.69 -54.71 0 5 -1 80 409.483 7 ↓
Lo Low (pH 4.5-6) 5.74 11.94 -26.81 1 5 0 77 410.491 7 ↓

Analogs

6521947
6521947

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(m-tolyl)pyran-2-one 4-hydroxy-3-(2-isopropylphenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 14 0.44 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 14 0.44 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 14 0.44 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) 5.65 11.78 -50.83 0 3 -1 53 351.447 4 ↓
Lo Low (pH 4.5-6) 5.65 11.03 -18.4 1 3 0 50 352.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-5-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-pyran-2-yl]benzoic 2-hydroxy-5-[4-hydroxy-5-(2-isop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 292 0.33 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 292 0.33 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 292 0.33 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) 5.13 9.72 -110.05 1 6 -2 114 396.42 5 ↓
Lo Low (pH 4.5-6) 5.13 8.98 -71.69 2 6 -1 111 397.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(p-tolyl)pyran-2-one 4-hydroxy-3-(2-isopropylphenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 59 0.40 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 59 0.40 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 59 0.40 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) 5.67 11.79 -50.51 0 3 -1 53 351.447 4 ↓
Lo Low (pH 4.5-6) 5.67 11.05 -18.16 1 3 0 50 352.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 6-(4-fluorophenyl)-4-hydroxy-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 124 0.39 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 124 0.39 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 124 0.39 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) 5.38 11.19 -46.77 0 3 -1 53 355.41 4 ↓
Lo Low (pH 4.5-6) 5.38 10.45 -18.65 1 3 0 50 356.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3-chlorophenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 6-(3-chlorophenyl)-4-hydroxy-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 23 0.43 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 23 0.43 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 23 0.43 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) 5.87 11.63 -48.96 0 3 -1 53 371.865 4 ↓
Lo Low (pH 4.5-6) 5.87 10.89 -20.49 1 3 0 50 372.873 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-chlorophenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 6-(4-chlorophenyl)-4-hydroxy-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 76 0.40 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 76 0.40 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 76 0.40 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) 5.90 11.64 -46.74 0 3 -1 53 371.865 4 ↓
Lo Low (pH 4.5-6) 5.90 10.9 -18.2 1 3 0 50 372.873 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(2-methoxyphenyl)pyran-2-one 4-hydroxy-3-(2-isopropylphenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 1418 0.31 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 1418 0.31 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) 5.23 11.1 -56.2 0 4 -1 63 367.446 5 ↓
Lo Low (pH 4.5-6) 5.23 10.35 -21.45 1 4 0 60 368.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-pyran-2-yl]benzamide 4-[4-hydroxy-5-(2-isopropylpheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 135 0.36 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 135 0.36 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 135 0.36 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) 4.04 7.9 -51.83 2 5 -1 96 380.445 5 ↓
Lo Low (pH 4.5-6) 4.04 7.16 -22.17 3 5 0 94 381.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-pyran-2-yl]benzonitrile 4-[4-hydroxy-5-(2-isopropylpheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 205 0.36 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 205 0.36 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 205 0.36 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) 4.97 11.51 -47.6 0 4 -1 77 362.43 4 ↓
Lo Low (pH 4.5-6) 4.97 10.76 -21.96 1 4 0 74 363.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-6-(3-hydroxyphenyl)-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 4-hydroxy-6-(3-hydroxyphenyl)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 89 0.39 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 89 0.39 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 89 0.39 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) 4.72 8.26 -51.43 1 4 -1 73 353.419 4 ↓
Lo Low (pH 4.5-6) 4.72 7.53 -21.27 2 4 0 71 354.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(3-nitrophenyl)pyran-2-one 4-hydroxy-3-(2-isopropylphenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 67 0.37 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 67 0.37 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 67 0.37 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) 5.16 11.3 -51.88 0 6 -1 99 382.417 5 ↓
Lo Low (pH 4.5-6) 5.16 10.54 -30.65 1 6 0 96 383.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 35 0.36 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 35 0.36 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 35 0.36 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) 5.77 12.67 -47.76 0 5 -1 80 409.483 7 ↓
Lo Low (pH 4.5-6) 5.77 11.92 -20.13 1 5 0 77 410.491 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(4-nitrophenyl)pyran-2-one 4-hydroxy-3-(2-isopropylphenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 191 0.35 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 191 0.35 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 191 0.35 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) 5.18 11.29 -43.51 0 6 -1 99 382.417 5 ↓
Lo Low (pH 4.5-6) 5.18 10.53 -23.51 1 6 0 96 383.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-[3-(trifluoromethyl)phenyl]pyran-2-one 4-hydroxy-3-(2-isopropylphenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 76 0.36 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 76 0.36 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 76 0.36 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) 6.09 12.13 -49.26 0 3 -1 53 405.417 5 ↓
Lo Low (pH 4.5-6) 6.09 11.39 -22.2 1 3 0 50 406.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(o-tolyl)pyran-2-one 4-hydroxy-3-(2-isopropylphenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 1345 0.33 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 1345 0.33 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) 5.62 11.84 -50.87 0 3 -1 53 351.447 4 ↓
Lo Low (pH 4.5-6) 5.62 11.1 -16.78 1 3 0 50 352.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 148 0.32 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 148 0.32 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 148 0.32 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) 5.77 10.74 -50.59 1 6 -1 100 425.482 7 ↓
Hi High (pH 8-9.5) 5.77 11.75 -101.28 0 6 -2 103 424.474 7 ↓
Lo Low (pH 4.5-6) 5.77 9.99 -25.08 2 6 0 97 426.49 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-pyran-2-yl]benzoic 3-[4-hydroxy-5-(2-isopropylpheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 151 0.35 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 151 0.35 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 151 0.35 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) 5.11 11.67 -109.27 0 5 -2 93 380.421 5 ↓
Lo Low (pH 4.5-6) 5.11 10.94 -70.22 1 5 -1 91 381.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-(dimethylamino)phenyl]-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 6-[3-(dimethylamino)phenyl]-4-hy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 114 0.36 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 114 0.36 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 114 0.36 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) 5.30 11.51 -51.76 0 4 -1 57 380.489 5 ↓
Lo Low (pH 4.5-6) 5.30 10.77 -19 1 4 0 54 381.497 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 80 0.35 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 80 0.35 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 80 0.35 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) 5.37 11.75 -54.98 0 5 -1 80 395.456 6 ↓
Lo Low (pH 4.5-6) 5.37 11.01 -27.07 1 5 0 77 396.464 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-chlorophenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 6-(2-chlorophenyl)-4-hydroxy-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 225 0.37 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 225 0.37 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 225 0.37 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) 5.85 11.73 -52.16 0 3 -1 53 371.865 4 ↓
Lo Low (pH 4.5-6) 5.85 10.95 -19.57 1 3 0 50 372.873 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 62 0.35 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 62 0.35 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 62 0.35 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) 5.39 9.81 -50.6 1 6 -1 100 411.455 6 ↓
Hi High (pH 8-9.5) 5.39 10.82 -100.68 0 6 -2 103 410.447 6 ↓
Lo Low (pH 4.5-6) 5.39 9.08 -25.19 2 6 0 97 412.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-6-(4-hydroxyphenyl)-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 4-hydroxy-6-(4-hydroxyphenyl)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 54 0.41 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 54 0.41 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 54 0.41 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) 4.74 8.27 -50.04 1 4 -1 73 353.419 4 ↓
Lo Low (pH 4.5-6) 4.74 7.53 -19.79 2 4 0 71 354.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-pyran-2-yl]benzoic 4-[4-hydroxy-5-(2-isopropylpheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 68 0.37 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 68 0.37 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 68 0.37 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) 5.13 11.66 -96.78 0 5 -2 93 380.421 5 ↓
Lo Low (pH 4.5-6) 5.13 10.91 -57.67 1 5 -1 91 381.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dichlorophenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one 6-(3,4-dichlorophenyl)-4-hydroxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 22 0.41 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 22 0.41 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 22 0.41 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) 6.50 12.08 -45.71 0 3 -1 53 406.31 4 ↓
Lo Low (pH 4.5-6) 6.50 11.35 -20.63 1 3 0 50 407.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-(2-isopropylphenyl)sulfanyl-6-(4-methoxyphenyl)pyran-2-one 4-hydroxy-3-(2-isopropylphenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 83 0.38 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 83 0.38 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 83 0.38 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) 5.28 10.41 -50 0 4 -1 63 367.446 5 ↓
Lo Low (pH 4.5-6) 5.28 9.68 -18.76 1 4 0 60 368.454 5 ↓

Parameters Provided:

ring.id = 60880
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 = 60880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=60880&filter.purchasability=annotated

Embed Link to Results