UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(4aS,6aR,13aR,13bS)-4,4,6a,13b-tetramethyl-12-sulfooxy-2,3,4a,5,6,8,13,13a-octahydro-1H-naphtho[7,8 [(4aS,6aR,13aR,13bS)-4,4,6a,13b-…

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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) 0.28 3.45 -101.51 0 9 -2 142 502.607 4 ↓

Analogs

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Popular Name: 15-[ethyl(methyl)dispiro[BLAH]carbonyl]oxypentadecanoic 15-[ethyl(methyl)dispiro[BLAH]ca…

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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) 8.85 21.27 -58.95 2 9 0 114 643.91 18 ↓
Hi High (pH 8-9.5) 8.85 20.39 -48.32 1 9 -1 113 642.902 18 ↓
Lo Low (pH 4.5-6) 8.85 19.29 -26.74 3 9 1 111 644.918 18 ↓

Analogs

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Popular Name: 16-[ethyl(methyl)dispiro[BLAH]carbonyl]oxyhexadecanoic 16-[ethyl(methyl)dispiro[BLAH]ca…

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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) 9.05 22.05 -59.2 2 9 0 114 657.937 19 ↓
Hi High (pH 8-9.5) 9.05 21.17 -48.3 1 9 -1 113 656.929 19 ↓
Lo Low (pH 4.5-6) 9.05 20.07 -26.74 3 9 1 111 658.945 19 ↓

Analogs

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Popular Name: 16-[ethyl(methyl)dispiro[BLAH]carbonyl]oxyhexadecanoic 16-[ethyl(methyl)dispiro[BLAH]ca…

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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) 9.05 22.12 -61.21 2 9 0 114 657.937 19 ↓
Hi High (pH 8-9.5) 9.05 20.71 -51.99 1 9 -1 113 656.929 19 ↓
Lo Low (pH 4.5-6) 9.05 20.14 -28.05 3 9 1 111 658.945 19 ↓

Analogs

15936287
15936287
36387517
36387517
36387533
36387533

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Popular Name: (1R,3'S,4'R,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-tetrahydropyran]-3',4'-d (1R,3'S,4'R,6'R)-6'-(2-hydroxyet…

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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) 0.90 0.68 -7.39 3 5 0 79 294.347 2 ↓

Analogs

15935089
15935089
15936279
15936279

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Popular Name: (3S,3'S,4'R,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-2-benzoxepine-3,2'-tetrahydropyran]-3',4'-d (3S,3'S,4'R,6'R)-6'-(2-hydroxyet…

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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) 0.90 0.45 -8.18 3 5 0 79 294.347 2 ↓

Analogs

15936275
15936275
15936279
15936279
36387520
36387520
36387521
36387521
36387536
36387536

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Popular Name: (3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-2-benzoxepine-3,2'-tetrahydropyran]-3',4'-d (3R,3'R,4'S,6'R)-6'-(2-hydroxyet…

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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) 0.90 -0.48 -10.08 3 5 0 79 294.347 2 ↓

Analogs

15936279
15936279
15935089
15935089

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-2-benzoxepine-3,2'-tetrahydropyran]-3',4'-d (3S,3'R,4'S,6'R)-6'-(2-hydroxyet…

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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) 0.90 -0.14 -7.72 3 5 0 79 294.347 2 ↓

Analogs

36387520
36387520
36387521
36387521
36387536
36387536
36387537
36387537
15935089
15935089

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Popular Name: (3R,3'S,4'R,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-2-benzoxepine-3,2'-tetrahydropyran]-3',4'-d (3R,3'S,4'R,6'R)-6'-(2-hydroxyet…

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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) 0.90 0.24 -11.1 3 5 0 79 294.347 2 ↓

Analogs

36387517
36387517
36387533
36387533
15935052
15935052

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-3H-2-benzoxepine-1,2'-tetrahydropyran]-3',4'-d (1S,3'R,4'S,6'R)-6'-(2-hydroxyet…

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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) 0.90 0.48 -7.41 3 5 0 79 294.347 2 ↓

Analogs

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Popular Name: (3R,5aS,10aS)-4-methyl-1'-prop-2-ynyl-spiro[1,5a,10,10a-tetrahydroindeno[2,1-c]oxepine-3,3'-indoline (3R,5aS,10aS)-4-methyl-1'-prop-2…

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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) 4.23 11.99 -9.59 0 3 0 30 355.437 1 ↓

Analogs

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Popular Name: (3R,5aR,10aS)-4-methyl-1'-prop-2-ynyl-spiro[1,5a,10,10a-tetrahydroindeno[2,1-c]oxepine-3,3'-indoline (3R,5aR,10aS)-4-methyl-1'-prop-2…

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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) 4.23 11.73 -10.9 0 3 0 30 355.437 1 ↓

Analogs

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Popular Name: (3R,5aS,10aR)-4-methyl-1'-prop-2-ynyl-spiro[1,5a,10,10a-tetrahydroindeno[2,1-c]oxepine-3,3'-indoline (3R,5aS,10aR)-4-methyl-1'-prop-2…

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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) 4.23 12.09 -11.59 0 3 0 30 355.437 1 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.31 13.11 -12.87 0 5 0 56 403.478 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.31 12.79 -11.81 0 5 0 56 403.478 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.31 12.66 -14.01 0 5 0 56 403.478 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.31 13.25 -12.72 0 5 0 56 403.478 4 ↓

Analogs

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Popular Name: (3R,5aS,10aS)-1'-[(4-bromophenyl)methyl]-4-methyl-spiro[1,5a,10,10a-tetrahydroindeno[2,1-c]oxepine-3 (3R,5aS,10aS)-1'-[(4-bromophenyl…

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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) 6.28 15.01 -8.13 0 3 0 30 486.409 2 ↓

Analogs

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Popular Name: (3R,5aR,10aS)-1'-[(4-bromophenyl)methyl]-4-methyl-spiro[1,5a,10,10a-tetrahydroindeno[2,1-c]oxepine-3 (3R,5aR,10aS)-1'-[(4-bromophenyl…

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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) 6.28 14.77 -10.41 0 3 0 30 486.409 2 ↓

Analogs

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Popular Name: (3R,5aS,10aR)-1'-[(4-bromophenyl)methyl]-4-methyl-spiro[1,5a,10,10a-tetrahydroindeno[2,1-c]oxepine-3 (3R,5aS,10aR)-1'-[(4-bromophenyl…

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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) 6.28 15.16 -11.03 0 3 0 30 486.409 2 ↓

Analogs

39268611
39268611

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Popular Name: 3-[1-[2-[(1S)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]ethyl]-4-piperidyl]-1H-benzimidazol 3-[1-[2-[(1S)-7,8-dimethoxy-1,3,…

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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) 3.53 10.92 -49.87 2 7 1 70 452.575 6 ↓

Analogs

39268610
39268610

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Popular Name: 3-[1-[2-[(1R)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]ethyl]-4-piperidyl]-1H-benzimidazol 3-[1-[2-[(1R)-7,8-dimethoxy-1,3,…

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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) 3.53 10.92 -51.9 2 7 1 70 452.575 6 ↓

Parameters Provided:

ring.id = 149086
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 = 149086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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