UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(9-oxofluoren-1-yl)carbonylaminobenzoic 3-(9-oxofluoren-1-yl)carbonylami…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYAA-1-B Calmodulin-sensitive Adenylate Cyclase (cluster #1 Of 1), Bacterial Bacteria 1834 0.31 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) 3.95 0.71 -86.75 1 5 -1 86 342.33 3 ↓

Analogs

4151330
4151330
4151331
4151331
4151333
4151333
4501457
4501457

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Popular Name: (3aS,4S,9bR)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (3aS,4S,9bR)-4-(3-methoxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYAA-1-B Calmodulin-sensitive Adenylate Cyclase (cluster #1 Of 1), Bacterial Bacteria 1800 0.34 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) 4.10 9.66 -54.64 1 4 -1 61 320.368 3 ↓
Lo Low (pH 4.5-6) 4.10 7.7 -8.39 2 4 0 59 321.376 3 ↓

Analogs

2154745
2154745

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Popular Name: 4-[(E)-9-anthrylmethyleneamino]-2-hydroxy-benzoate 4-[(E)-9-anthrylmethyleneamino]-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYAA-1-B Calmodulin-sensitive Adenylate Cyclase (cluster #1 Of 1), Bacterial Bacteria 9000 0.27 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) 5.67 -0.01 -57.05 1 4 -1 72 340.358 3 ↓

Parameters Provided:

annotation.name = CYAA_BACAN
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 'CYAA\\_BACAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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