UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,4-DIAMINO-6-HYDROXY-5-NITROSOPYRIMIDINE 2,4-DIAMINO-6-HYDROXY-5-NITROSOP…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-4-E Cyclin-dependent Kinase 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 6 1.05 Binding ≤ 10μM
CDK2-4-E Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 9 1.02 Binding ≤ 10μM
CDK4-3-E Cyclin-dependent Kinase 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 230 0.84 Binding ≤ 10μM
Q81VW8-1-B Dihydropteroate Synthase (cluster #1 Of 1), Bacterial Bacteria 8000 0.65 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) -0.63 -2.09 -54.69 4 7 -1 130 154.109 1 ↓

Analogs

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Popular Name: 4-Aminobenzoic acid 4-Aminobenzoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 8400 0.71 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 8130 0.71 Binding ≤ 10μM
Q81VW8-1-B Dihydropteroate Synthase (cluster #1 Of 1), Bacterial Bacteria 5620 0.74 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) 0.92 2.92 -51.71 2 3 -1 66 136.13 1 ↓

Parameters Provided:

target.name = Q81VW8-1-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 'Q81VW8-1-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q81VW8-1-B&target.type=B10&filter.purchasability=purchasable

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