UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[(2R,5R,6S)-6-[(1Z,3E)-4-[(3aS,4S,5R,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1 (2R)-2-[(2R,5R,6S)-6-[(1Z,3E)-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) 4.89 15.74 -45.96 1 5 -1 82 464.626 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2R,5R,6S)-6-[(1Z,3E)-4-[(3aS,4S,5S,7aR)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1 (2R)-2-[(2R,5R,6S)-6-[(1Z,3E)-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) 4.89 15.43 -46.76 1 5 -1 82 464.626 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2R,5R,6S)-6-[(1Z,3E)-4-[(3aS,4S,5R,7aR)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1 (2R)-2-[(2R,5R,6S)-6-[(1Z,3E)-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) 4.89 15.34 -53.25 1 5 -1 82 464.626 8 ↓

Analogs

38791495
38791495
38791497
38791497

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Popular Name: CPD-10570; pre-vitamin D3; previtamin D3 CPD-10570; pre-vitamin D3; previ…

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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) 7.89 13.35 -1.41 1 1 0 20 384.648 7 ↓

Analogs

38791495
38791495
38791497
38791497

Draw Identity 99% 90% 80% 70%

Popular Name: CPD-10570; pre-vitamin D3; previtamin D3 CPD-10570; pre-vitamin D3; previ…

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) 7.89 13.48 -1.6 1 1 0 20 384.648 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,4Z)-5-[(3aR,4R,5R,7aS)-5-[(1E,3E)-8-hydroxyocta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-y (2Z,4Z)-5-[(3aR,4R,5R,7aS)-5-[(1…

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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) 4.78 13.94 -9.99 2 3 0 49 445.647 12 ↓

Parameters Provided:

ring.id = 62282
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 = 62282 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=62282&filter.purchasability=annotated

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