UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5,5',6,6'-Tetrahydroxy-3,3,3',3'-tetraMethyl-1,1'-spirobiindan 5,5',6,6'-Tetrahydroxy-3,3,3',3'…

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Vendors

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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 0.30 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) 4.06 -3.78 -10.64 4 4 0 80 340.419 0 ↓

Analogs

4521306
4521306
1705577
1705577
1532443
1532443

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Popular Name: CERULENIN CERULENIN

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Vendors

And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAS-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 5800 0.46 Binding ≤ 10μM
Q72874-2-V Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral Viruses 2500 0.49 Binding ≤ 10μM
Z50611-3-O Moloney Murine Leukemia Virus (cluster #3 Of 3), Other Other 2700 0.49 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) 0.50 3.23 -19.57 2 4 0 73 223.272 7 ↓

Analogs

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Popular Name: 4-hydroxy-3-(3-phenoxypropyl)chromen-2-one 4-hydroxy-3-(3-phenoxypropyl)chr…

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Vendors

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 2300 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) 4.03 8.89 -45.91 0 4 -1 63 295.314 5 ↓
Mid Mid (pH 6-8) 4.03 8.29 -16.43 1 4 0 60 296.322 5 ↓

Parameters Provided:

target.name = Q72874-2-V
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Q72874-2-V' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Q72874-2-V&target.type=B10&filter.purchasability=purchasable

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