UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36140174
36140174
36140177
36140177
13759687
13759687

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Popular Name: N-[3-[(1S)-1-[(4aS,8aR)-2-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]propyl]phenyl]-4-cyano-b N-[3-[(1S)-1-[(4aS,8aR)-2-hydrox…

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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 15 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 0.1 0.42 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.42 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) 4.79 10.57 -46.74 0 7 -1 115 465.551 6 ↓
Mid Mid (pH 6-8) 4.79 10.56 -16.03 1 7 0 113 466.559 6 ↓

Analogs

36140177
36140177
36140170
36140170
13759687
13759687

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-[(4aS,8aR)-2-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]propyl]phenyl]-4-cyano-b N-[3-[(1R)-1-[(4aS,8aR)-2-hydrox…

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 15 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 0.1 0.42 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.42 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) 4.79 10.55 -50.44 0 7 -1 115 465.551 6 ↓
Mid Mid (pH 6-8) 4.79 10.54 -16.82 1 7 0 113 466.559 6 ↓

Analogs

36140170
36140170
36140174
36140174

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-[(4aS,8aS)-2-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]propyl]phenyl]-4-cyano-b N-[3-[(1R)-1-[(4aS,8aS)-2-hydrox…

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 15 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 0.1 0.42 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 0.1 0.42 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) 4.79 10.65 -48.65 0 7 -1 115 465.551 6 ↓
Mid Mid (pH 6-8) 4.79 10.65 -15.22 1 7 0 113 466.559 6 ↓

Parameters Provided:

ring.id = 67012
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 = 67012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67012&filter.purchasability=annotated

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