UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7800281
7800281
7800283
7800283

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Popular Name: N-[(2S)-2-(dimethylamino)-2-(p-tolyl)ethyl]-9H-xanthene-9-carboxamide N-[(2S)-2-(dimethylamino)-2-(p-t…

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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) 4.56 12.35 -47.97 2 4 1 43 387.503 5 ↓
Hi High (pH 8-9.5) 4.56 9.74 -12.23 1 4 0 42 386.495 5 ↓

Analogs

7800281
7800281
7800283
7800283

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(dimethylamino)-2-(p-tolyl)ethyl]-9H-xanthene-9-carboxamide N-[(2R)-2-(dimethylamino)-2-(p-t…

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) 4.56 12.34 -48.95 2 4 1 43 387.503 5 ↓
Hi High (pH 8-9.5) 4.56 10.58 -13.08 1 4 0 42 386.495 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-9H-xanthene-9-carboxamide N-[(2R)-2-(2-chlorophenyl)-2-(di…

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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) 4.74 12.36 -55.28 2 4 1 43 407.921 5 ↓
Hi High (pH 8-9.5) 4.74 9.99 -12.6 1 4 0 42 406.913 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-9H-xanthene-9-carboxamide N-[(2S)-2-(2-chlorophenyl)-2-(di…

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) 4.74 12.44 -53.69 2 4 1 43 407.921 5 ↓
Hi High (pH 8-9.5) 4.74 9.3 -11.08 1 4 0 42 406.913 5 ↓

Parameters Provided:

ring.id = 563919
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 = 563919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=563919&filter.purchasability=annotated

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