UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43417264
43417264

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Popular Name: N-cyclopropyl-N-(2-quinolylmethyl)propane-1,3-diamine N-cyclopropyl-N-(2-quinolylmethy…

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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) 1.26 4.51 -45.64 3 3 1 44 256.373 6 ↓
Hi High (pH 8-9.5) 1.26 6.17 -35.12 3 3 1 43 256.373 6 ↓
Mid Mid (pH 6-8) 1.26 4.91 -82.16 4 3 2 45 257.381 6 ↓

Analogs

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Popular Name: 2-[cyclopropyl(2-quinolylmethyl)amino]acetic 2-[cyclopropyl(2-quinolylmethyl)…

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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) 0.52 8.35 -34.15 1 4 0 57 256.305 5 ↓

Analogs

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Popular Name: 2-[(3-chloro-4-methyl-2-quinolyl)methyl-cyclopropyl-amino]acetic 2-[(3-chloro-4-methyl-2-quinolyl…

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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) 2.19 9.76 -27.69 1 4 0 57 304.777 5 ↓

Parameters Provided:

ring.id = 559547
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 = 559547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=559547&filter.purchasability=annotated

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