UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6S,9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E,10S)-1-hydroxy-10-methyl-3-oxo-dodeca-1,4,6,8-tetraenyl]- (6S,9aR)-6-(hydroxymethyl)-3-[(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103205-2-O A431 (cluster #2 Of 4), Other Other 5530 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103205 Z103205 A431 5530 0.22 Functional ≤ 10μM

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) 1.99 10.99 -65.49 1 7 -1 113 451.495 8 ↓

Analogs

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Popular Name: (7S,8S,8aS)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isoch (7S,8S,8aS)-3-[(1E,3E,5S)-3,5-di…

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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) 3.20 5.98 -10.26 2 4 0 67 318.413 4 ↓

Analogs

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Popular Name: 2-[(2E)-2-(7-methoxychroman-4-ylidene)ethyl]-2-methyl-cyclopentane-1,3-dione 2-[(2E)-2-(7-methoxychroman-4-yl…

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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) 1.97 7.42 -10.72 0 4 0 53 300.354 3 ↓

Analogs

20975714
20975714

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Popular Name: (2Z)-2-chroman-4-ylideneethanamine (2Z)-2-chroman-4-ylideneethanamine

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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) 1.11 3.39 -48.93 3 2 1 37 176.239 1 ↓

Analogs

20975714
20975714

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Popular Name: (3Z)-3-chroman-4-ylidenepropan-1-amine (3Z)-3-chroman-4-ylidenepropan-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) 1.38 4.22 -49.56 3 2 1 37 190.266 2 ↓

Analogs

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Popular Name: (2E)-2-(8-fluorochroman-4-ylidene)acetic (2E)-2-(8-fluorochroman-4-yliden…

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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) 1.67 6.17 -46.35 0 3 -1 49 207.18 1 ↓
Lo Low (pH 4.5-6) 1.67 4.13 -8.47 1 3 0 47 208.188 1 ↓

Analogs

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Popular Name: (2E)-2-(6-methoxychroman-4-ylidene)acetic (2E)-2-(6-methoxychroman-4-ylide…

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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) 1.59 5.38 -49.86 0 4 -1 59 219.216 2 ↓
Mid Mid (pH 6-8) 1.59 3.34 -7.01 1 4 0 56 220.224 2 ↓

Analogs

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Popular Name: (2E)-2-(8-methoxychroman-4-ylidene)acetic (2E)-2-(8-methoxychroman-4-ylide…

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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) 1.37 6 -49.49 0 4 -1 59 219.216 2 ↓
Mid Mid (pH 6-8) 1.37 3.96 -9.08 1 4 0 56 220.224 2 ↓

Analogs

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Popular Name: (2E)-2-(6-chlorochroman-4-ylidene)acetic (2E)-2-(6-chlorochroman-4-yliden…

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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) 2.21 6.62 -46.27 0 3 -1 49 223.635 1 ↓
Lo Low (pH 4.5-6) 2.21 4.57 -5.46 1 3 0 47 224.643 1 ↓

Analogs

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Popular Name: [(2R,3R,4S,5R,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-[[(3S,4R)-4-vinyl-3,4,6,8-tetrahydropyrano[3,4-c [(2R,3R,4S,5R,6S)-4,5-diacetoxy-…

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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) 1.61 11.02 -19.62 0 12 0 142 510.492 12 ↓

Analogs

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Popular Name: [(2S,3R,4S,5R,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-[[(3S,4R)-4-vinyl-3,4,6,8-tetrahydropyrano[3,4-c [(2S,3R,4S,5R,6S)-4,5-diacetoxy-…

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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) 1.61 11.09 -20.33 0 12 0 142 510.492 12 ↓

Analogs

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Popular Name: [(2R,3R,4S,5R,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-[[(3S,4R)-4-vinyl-3,4,6,8-tetrahydropyrano[3,4-c [(2R,3R,4S,5R,6R)-4,5-diacetoxy-…

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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) 1.61 10.87 -19.08 0 12 0 142 510.492 12 ↓

Analogs

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Popular Name: [(2S,3R,4S,5R,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-[[(3S,4R)-4-vinyl-3,4,6,8-tetrahydropyrano[3,4-c [(2S,3R,4S,5R,6R)-4,5-diacetoxy-…

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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) 1.61 11.34 -19.19 0 12 0 142 510.492 12 ↓

Parameters Provided:

ring.id = 191648
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 = 191648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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