UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49018888
49018888
49018892
49018892
22055699
22055699
22058800
22058800

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-6-[6-(4-acetylpiperazin-1-yl)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofu (3aS,4S,6R,6aR)-6-[6-(4-acetylpi…

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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) 0.07 7.55 -16.67 1 12 0 124 459.507 4 ↓

Analogs

49018888
49018888
49018892
49018892
22055699
22055699
22058796
22058796
22058800
22058800

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-2,2-dimethyl-6-[6-(4-methylpiperazin-1-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofu (3aS,4S,6R,6aR)-N-ethyl-2,2-dime…

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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) 0.70 8.59 -44.11 2 11 1 108 432.505 4 ↓
Mid Mid (pH 6-8) 0.70 6.23 -12.23 1 11 0 107 431.497 4 ↓

Analogs

49018888
49018888
49018892
49018892
22055699
22055699
22058796
22058796
22058800
22058800

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-te (3aS,4S,6R,6aR)-N-ethyl-6-[6-[4-…

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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) 0.07 3.76 -13.86 2 12 0 127 461.523 6 ↓
Mid Mid (pH 6-8) 0.07 6.06 -41.53 3 12 1 128 462.531 6 ↓

Parameters Provided:

ring.id = 603194
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 = 603194 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=603194&filter.purchasability=annotated

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