UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12506443
12506443

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Popular Name: (4-isopropoxyphenyl)BLAHamine (4-isopropoxyphenyl)BLAHamine

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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) 3.11 9.65 -44.37 4 8 1 95 394.455 3 ↓
Mid Mid (pH 6-8) 2.98 9.2 -19.09 3 8 0 96 393.447 3 ↓
Mid Mid (pH 6-8) 2.98 9.7 -42.68 4 8 1 98 394.455 3 ↓

Analogs

12506561
12506561
12549785
12549785
12549787
12549787

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Popular Name: (3-ethoxyphenyl)BLAHamine (3-ethoxyphenyl)BLAHamine

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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) 2.72 9.04 -44.58 4 8 1 95 380.428 3 ↓
Mid Mid (pH 6-8) 2.59 8.6 -18.71 3 8 0 96 379.42 3 ↓
Mid Mid (pH 6-8) 2.59 9.1 -42.55 4 8 1 98 380.428 3 ↓

Parameters Provided:

ring.id = 124072
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 = 124072 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=124072&filter.purchasability=annotated

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