UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36139771
36139771
36139774
36139774
36139778
36139778
36139782
36139782
8536339
8536339

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[3-[(1S)-1-[(2S)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine 5-cyano-N-[3-[(1S)-1-[(2S)-6-hyd…

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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 0 0.00 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 490 0.22 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 110 0.24 Functional ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 130 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.35 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.35 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 110 0.24 Functional ≤ 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) 6.38 13.44 -56.29 0 8 -1 128 558.68 11 ↓
Lo Low (pH 4.5-6) 6.38 13.9 -46.41 1 8 0 130 559.688 11 ↓
Lo Low (pH 4.5-6) 6.38 13.41 -17.09 1 8 0 126 559.688 11 ↓

Analogs

36139771
36139771
36139774
36139774
36139778
36139778
36139782
36139782
8536339
8536339

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[3-[(1R)-1-[(2S)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine 5-cyano-N-[3-[(1R)-1-[(2S)-6-hyd…

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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 0 0.00 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 490 0.22 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 110 0.24 Functional ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 130 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.35 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.35 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 110 0.24 Functional ≤ 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) 6.38 13.43 -50.31 0 8 -1 128 558.68 11 ↓
Lo Low (pH 4.5-6) 6.38 13.42 -18.91 1 8 0 126 559.688 11 ↓
Lo Low (pH 4.5-6) 6.38 13.91 -44.07 1 8 0 130 559.688 11 ↓

Analogs

8536339
8536339

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine 5-cyano-N-[3-[(1R)-1-[(2R)-6-hyd…

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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) 6.38 13.42 -49.53 0 8 -1 128 558.68 11 ↓
Lo Low (pH 4.5-6) 6.38 13.42 -18.91 1 8 0 126 559.688 11 ↓
Lo Low (pH 4.5-6) 6.38 13.91 -43.45 1 8 0 130 559.688 11 ↓

Analogs

36139774
36139774
36139778
36139778
36139782
36139782
70454646
70454646
70454647
70454647

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[3-[(1R)-1-[(2S)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]p 5-cyano-N-[3-[(1R)-1-[(2S)-6-hyd…

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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) 7.20 13.91 -54.81 0 8 -1 128 586.734 11 ↓
Lo Low (pH 4.5-6) 7.20 13.91 -18.08 1 8 0 126 587.742 11 ↓
Lo Low (pH 4.5-6) 7.20 14.4 -44.44 1 8 0 130 587.742 11 ↓

Analogs

36139778
36139778
36139782
36139782
70454646
70454646
70454647
70454647
36139771
36139771

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]p 5-cyano-N-[3-[(1R)-1-[(2R)-6-hyd…

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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 2 0.29 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 140 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1.9 0.29 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1.9 0.29 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 140 0.23 Functional ≤ 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) 7.20 13.87 -47.75 0 8 -1 128 586.734 11 ↓
Lo Low (pH 4.5-6) 7.20 14.36 -41.65 1 8 0 130 587.742 11 ↓
Lo Low (pH 4.5-6) 7.20 13.88 -17.88 1 8 0 126 587.742 11 ↓

Analogs

36139782
36139782
70454646
70454646
70454647
70454647
36139771
36139771
36139774
36139774

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[3-[(1S)-1-[(2S)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]p 5-cyano-N-[3-[(1S)-1-[(2S)-6-hyd…

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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) 7.20 13.92 -54.76 0 8 -1 128 586.734 11 ↓
Lo Low (pH 4.5-6) 7.20 13.92 -16.18 1 8 0 126 587.742 11 ↓
Lo Low (pH 4.5-6) 7.20 14.41 -45.41 1 8 0 130 587.742 11 ↓

Analogs

70454646
70454646
70454647
70454647
36139771
36139771
36139774
36139774

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[3-[(1S)-1-[(2R)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]p 5-cyano-N-[3-[(1S)-1-[(2R)-6-hyd…

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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 2 0.29 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 140 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1.9 0.29 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 1.9 0.29 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 140 0.23 Functional ≤ 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) 7.20 13.93 -54.07 0 8 -1 128 586.734 11 ↓
Lo Low (pH 4.5-6) 7.20 14.42 -44.61 1 8 0 130 587.742 11 ↓
Lo Low (pH 4.5-6) 7.20 13.93 -16.35 1 8 0 126 587.742 11 ↓

Analogs

36139864
36139864
36139867
36139867
36139870
36139870
70454648
70454648
70454649
70454649

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-[(2S)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]phenyl]-5 N-[3-[(1R)-1-[(2S)-6-hydroxy-4-o…

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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) 7.57 14.19 -51.18 0 10 -1 150 606.721 12 ↓
Mid Mid (pH 6-8) 7.57 14.7 -39.13 1 10 0 152 607.729 12 ↓

Analogs

36139867
36139867
36139870
36139870
70454648
70454648
70454649
70454649
70454650
70454650

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]phenyl]-5 N-[3-[(1R)-1-[(2R)-6-hydroxy-4-o…

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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 2 0.28 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 2300 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2.3 0.28 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2.3 0.28 Binding ≤ 10μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 2300 0.18 Functional ≤ 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) 7.57 14.16 -44.13 0 10 -1 150 606.721 12 ↓
Mid Mid (pH 6-8) 7.57 14.67 -36.31 1 10 0 152 607.729 12 ↓

Analogs

36139870
36139870
70454648
70454648
70454649
70454649
70454650
70454650
36139860
36139860

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1S)-1-[(2S)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]phenyl]-5 N-[3-[(1S)-1-[(2S)-6-hydroxy-4-o…

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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) 7.57 14.21 -50.87 0 10 -1 150 606.721 12 ↓
Mid Mid (pH 6-8) 7.57 14.72 -39.87 1 10 0 152 607.729 12 ↓

Analogs

70454648
70454648
70454649
70454649
70454650
70454650
36139860
36139860
36139864
36139864

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1S)-1-[(2R)-6-hydroxy-4-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]-2,2-dimethyl-propyl]phenyl]-5 N-[3-[(1S)-1-[(2R)-6-hydroxy-4-o…

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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) 7.57 14.18 -45.22 0 10 -1 150 606.721 12 ↓
Mid Mid (pH 6-8) 7.57 14.7 -36.85 1 10 0 152 607.729 12 ↓

Parameters Provided:

ring.id = 60986
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 = 60986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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