UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5430812
5430812

Draw Identity 99% 90% 80% 70%

Popular Name: gamma-Mangostin gamma-Mangostin

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6900 0.25 Binding ≤ 10μM
FAS-1-E Fatty Acid Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 1240 0.29 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 800 0.29 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 800 0.29 Binding ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 6100 0.25 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) 6.05 4.64 -11.98 4 6 0 111 396.439 4 ↓
Hi High (pH 8-9.5) 6.05 6.27 -51.41 3 6 -1 114 395.431 4 ↓
Hi High (pH 8-9.5) 6.05 6.19 -66.49 3 6 -1 114 395.431 4 ↓

Analogs

5195818
5195818

Draw Identity 99% 90% 80% 70%

Popular Name: Alpha-Mangostin Alpha-Mangostin

Find On: PubMed — Wikipedia — Google

Vendors

And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAS-1-E Fatty Acid Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 5540 0.25 Binding ≤ 10μM
LOX12-2-E Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic Eukaryotes 580 0.29 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 3100 0.26 Binding ≤ 10μM
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 5800 0.24 Binding ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 6800 0.24 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 200 0.31 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) 6.32 6.65 -10.92 3 6 0 100 410.466 5 ↓
Mid Mid (pH 6-8) 5.42 7.43 -44.09 2 6 -1 103 409.458 5 ↓

Analogs

4521306
4521306
1705577
1705577
1532443
1532443

Draw Identity 99% 90% 80% 70%

Popular Name: CERULENIN CERULENIN

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

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 ↓

Parameters Provided:

annotation.name = FAS_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'FAS\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=FAS_HUMAN&filter.purchasability=purchasable

Embed Link to Results