UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-2-[(E)-N-ethoxy-C-propyl-carbonimidoyl]-5-[3-[(1R)-4-[(E)-N-ethoxy-C-propyl-carbonimidoyl]-3-hy (5R)-2-[(E)-N-ethoxy-C-propyl-ca…

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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) 5.61 14.55 -88.76 0 8 -2 123 522.642 12 ↓
Lo Low (pH 4.5-6) 5.61 12.64 -49.15 1 8 -1 121 523.65 12 ↓
Lo Low (pH 4.5-6) 5.61 13.02 -47.79 1 8 -1 121 523.65 12 ↓

Analogs

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Popular Name: (5R)-2-[(E)-N-allyloxy-C-propyl-carbonimidoyl]-5-[3-[(1R)-4-[(E)-N-allyloxy-C-propyl-carbonimidoyl]- (5R)-2-[(E)-N-allyloxy-C-propyl-…

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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) 6.14 15.72 -89.33 0 8 -2 123 546.664 14 ↓
Lo Low (pH 4.5-6) 6.14 13.81 -49.34 1 8 -1 121 547.672 14 ↓
Lo Low (pH 4.5-6) 6.14 14.19 -47.89 1 8 -1 121 547.672 14 ↓

Parameters Provided:

ring.id = 186793
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 = 186793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=186793&filter.purchasability=annotated

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