UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12504304
12504304

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Phosphoshikimic acid 3-Phosphoshikimic acid

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-1-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial Bacteria 7000 0.45 Binding ≤ 10μM
AROA-1-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial Bacteria 8000 0.45 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) -2.24 -2.09 -215.99 2 8 -3 153 251.107 3 ↓
Mid Mid (pH 6-8) -2.24 -3.32 -113.31 3 8 -2 150 252.115 3 ↓
Lo Low (pH 4.5-6) -2.24 -5.32 -56.42 4 8 -1 147 253.123 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(4-diethylaminophenyl)methylene]-6,7-dihydroxy-benzofuran-3-one (2E)-2-[(4-diethylaminophenyl)me…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-1-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial Bacteria 650 0.36 Binding ≤ 10μM
AROC-1-B Chorismate Synthase (cluster #1 Of 1), Bacterial Bacteria 8500 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) 3.33 5.79 -11.94 2 5 0 74 325.364 4 ↓

Parameters Provided:

target.name = AROA-1-B
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 'AROA-1-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=AROA-1-B&target.type=B10&filter.purchasability=purchasable

Embed Link to Results