UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: BRD-A45518297-001-01-5 BRD-A45518297-001-01-5

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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) 5.12 10.71 -10.65 2 5 0 59 458.509 4 ↓
Hi High (pH 8-9.5) 5.30 9.92 -8.85 2 5 0 62 458.509 4 ↓
Hi High (pH 8-9.5) 5.37 8.12 -44.32 1 5 -1 69 457.501 4 ↓

Analogs

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Popular Name: N-(2-methylsulfanylphenyl)-(trifluoromethyl)BLAHcarboxamide N-(2-methylsulfanylphenyl)-(trif…

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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) 5.30 10.8 -32.35 3 5 1 64 459.517 4 ↓
Hi High (pH 8-9.5) 5.30 10 -10.83 2 5 0 62 458.509 4 ↓
Hi High (pH 8-9.5) 5.37 8.21 -45.81 1 5 -1 69 457.501 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A45518297-001-01-5 BRD-A45518297-001-01-5

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) 5.12 10.72 -10.86 2 5 0 59 458.509 4 ↓
Hi High (pH 8-9.5) 5.37 8.38 -44.98 1 5 -1 69 457.501 4 ↓
Hi High (pH 8-9.5) 5.30 10.2 -9.11 2 5 0 62 458.509 4 ↓

Parameters Provided:

ring.id = 146896
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 = 146896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146896&filter.purchasability=annotated

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