UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

589289
589289
11688488
11688488

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Popular Name: [(1R,2S)-2-hydroxy-3-sulfanyl-1-(sulfanylmethyl)propyl] [(1R,2S)-2-hydroxy-3-sulfanyl-1-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 17 0.44 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 17 0.44 Binding ≤ 1μM
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 17 0.44 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 17 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) 1.77 4.38 -10.26 1 6 0 78 399.515 7 ↓
Hi High (pH 8-9.5) 1.77 4.91 -52.41 1 6 -1 78 398.507 7 ↓

Analogs

589289
589289
11688488
11688488

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-hydroxy-3-sulfanyl-1-(sulfanylmethyl)propyl] [(1S,2S)-2-hydroxy-3-sulfanyl-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 17 0.44 Binding ≤ 1μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 17 0.44 Binding ≤ 1μM
PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 17 0.44 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 17 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) 1.77 4.63 -9.54 1 6 0 78 399.515 7 ↓
Hi High (pH 8-9.5) 1.77 5.17 -52.57 1 6 -1 78 398.507 7 ↓

Parameters Provided:

ring.id = 88280
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 = 88280 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=88280&filter.purchasability=annotated

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