UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38810982
38810982
13130941
13130941

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Popular Name: N-[(Z)-[allyl(dihydroxy)BLAHylidene]amino]benzamide N-[(Z)-[allyl(dihydroxy)BLAHylid…

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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) 2.68 5.23 -59.68 4 7 1 96 446.527 4 ↓
Hi High (pH 8-9.5) 2.68 3.62 -17.03 3 7 0 94 445.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-allyl-[(Z)-[allyl(dihydroxy)BLAHylidene]hydrazono]BLAHdiol (Z)-allyl-[(Z)-[allyl(dihydroxy)…

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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) 3.44 5.88 -101.16 6 10 2 133 652.792 5 ↓
Hi High (pH 8-9.5) 3.44 1.58 -19.99 4 10 0 131 650.776 5 ↓
Hi High (pH 8-9.5) 3.44 3.72 -58.48 5 10 1 132 651.784 5 ↓

Analogs

3917793
3917793
3917792
3917792

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Popular Name: (E)-cyclopropylmethyl(methoxyimino)BLAHdiol (E)-cyclopropylmethyl(methoxyimi…

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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) 2.07 3.87 -54.97 3 6 1 76 371.457 3 ↓

Analogs

3917793
3917793
3917792
3917792

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-cyclopropylmethyl(methoxyimino)BLAHdiol (E)-cyclopropylmethyl(methoxyimi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.07 4.23 -59.81 3 6 1 76 371.457 3 ↓

Parameters Provided:

ring.id = 446265
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 = 446265 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=446265&filter.purchasability=annotated

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