UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15935036
15935036
36378232
36378232
36378233
36378233

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Popular Name: benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]BLAHcarboxamide benzyl-N-[[4-(trifluoromethoxy)p…

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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) 5.71 10.99 -22.28 1 6 0 59 506.528 7 ↓
Hi High (pH 8-9.5) 5.90 10.53 -33.01 1 6 0 67 506.528 7 ↓
Mid Mid (pH 6-8) 5.71 11.43 -36.9 2 6 1 61 507.536 7 ↓

Analogs

36378232
36378232
36378233
36378233
15935035
15935035

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]BLAHcarboxamide benzyl-N-[[4-(trifluoromethoxy)p…

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) 5.71 10.17 -16.42 1 6 0 59 506.528 7 ↓
Hi High (pH 8-9.5) 5.90 10.08 -24.82 1 6 0 67 506.528 7 ↓
Mid Mid (pH 6-8) 5.71 10.55 -28.45 2 6 1 61 507.536 7 ↓

Parameters Provided:

ring.id = 253727
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 = 253727 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=253727&filter.purchasability=annotated

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