UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,6S,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenol 2-[(4aR,6S,6aR,10bR)-2,3,4,4a,6,…

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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) 5.42 7.41 -4.53 1 2 0 29 284.399 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,6R,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenol 2-[(4aS,6R,6aR,10bR)-2,3,4,4a,6,…

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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) 5.42 8.23 -3.74 1 2 0 29 284.399 1 ↓

Analogs

4027087
4027087

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,6S,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]butyl 4-[(4aR,6S,6aR,10bR)-2,3,4,4a,6,…

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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) 5.01 11.26 -6.18 0 3 0 36 306.446 6 ↓

Analogs

4027087
4027087

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,6S,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]butyl 4-[(4aS,6S,6aR,10bR)-2,3,4,4a,6,…

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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) 5.01 11.13 -6.48 0 3 0 36 306.446 6 ↓

Analogs

4027087
4027087

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,6R,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]butyl 4-[(4aS,6R,6aR,10bR)-2,3,4,4a,6,…

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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) 5.01 11.03 -6.25 0 3 0 36 306.446 6 ↓

Analogs

4023096
4023096
4023097
4023097
4023098
4023098
4023099
4023099
12652445
12652445

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,6S,6aR,10bR)-6-vinyl-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromene (4aR,6S,6aR,10bR)-6-vinyl-2,3,4,…

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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) 4.53 0.89 -1.75 0 1 0 9 218.34 1 ↓

Parameters Provided:

ring.id = 146014
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 = 146014 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146014&filter.purchasability=annotated

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