UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4168397
4168397

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Popular Name: 4-amino-2-(5-methyl-2-furyl)-9-(p-tolylsulfanylmethyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trie 4-amino-2-(5-methyl-2-furyl)-9-(…

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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) 3.42 6.26 -10.37 3 6 0 101 378.457 4 ↓
Lo Low (pH 4.5-6) 3.42 6.64 -50.48 4 6 1 102 379.465 4 ↓

Analogs

4168395
4168395

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(5-methyl-2-furyl)-9-(p-tolylsulfanylmethyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trie 4-amino-2-(5-methyl-2-furyl)-9-(…

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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) 3.42 6.22 -9.97 3 6 0 101 378.457 4 ↓
Lo Low (pH 4.5-6) 3.42 6.64 -50.43 4 6 1 102 379.465 4 ↓

Parameters Provided:

ring.id = 246524
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 = 246524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246524&filter.purchasability=annotated

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