UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6037100
6037100

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Popular Name: profen profen

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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) 4.04 1.69 -47.48 0 2 -1 40 229.299 3 ↓

Analogs

19864636
19864636

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Popular Name: 1-methoxy-4-[(4R)-4-methoxy-1-cyclohexenyl]benzene 1-methoxy-4-[(4R)-4-methoxy-1-cy…

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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) 2.87 6.74 -4.11 0 2 0 18 218.296 3 ↓

Analogs

19864633
19864633

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Popular Name: 1-methoxy-4-[(4S)-4-methoxy-1-cyclohexenyl]benzene 1-methoxy-4-[(4S)-4-methoxy-1-cy…

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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) 2.87 6.74 -4.03 0 2 0 18 218.296 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 4.60 9.8 -6.26 1 6 0 84 318.373 5 ↓
Hi High (pH 8-9.5) 4.23 9.9 -47.99 0 6 -1 90 317.365 5 ↓

Analogs

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Popular Name: 4-[(6R)-6-hydroxy-5,5-dimethyl-1-cyclohexenyl]benzoic 4-[(6R)-6-hydroxy-5,5-dimethyl-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) 3.23 6 -50.06 1 3 -1 60 245.298 2 ↓

Analogs

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Popular Name: 4-[(6S)-6-hydroxy-5,5-dimethyl-1-cyclohexenyl]benzoic 4-[(6S)-6-hydroxy-5,5-dimethyl-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) 3.23 5.85 -49.88 1 3 -1 60 245.298 2 ↓

Analogs

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Popular Name: 1-butoxy-4-cyclohexen-1-yl-benzene 1-butoxy-4-cyclohexen-1-yl-benzene

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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) 5.31 10.22 -2.65 0 1 0 9 230.351 5 ↓

Parameters Provided:

ring.id = 497
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrct = trackref
iosrcn = bgt
iocnl1 = google_adsense
iocnl3 = legacy

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 = 497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=497&filter.purchasability=annotated

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