UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(10R)-8,10-bis(2-hydroxyphenyl)-3,7,11-triazaspiro[5.5]undec-7-en-3-yl]ethanone 1-[(10R)-8,10-bis(2-hydroxypheny…

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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) 2.16 4.36 -48.16 4 6 1 90 380.468 2 ↓
Hi High (pH 8-9.5) 2.16 5.15 -57.04 3 6 0 93 379.46 2 ↓
Hi High (pH 8-9.5) 2.16 5.94 -75.02 2 6 -1 95 378.452 2 ↓

Analogs

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Popular Name: 1-[(10S)-8,10-bis(2-hydroxyphenyl)-3,7,11-triazaspiro[5.5]undec-7-en-3-yl]ethanone 1-[(10S)-8,10-bis(2-hydroxypheny…

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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) 2.16 4.35 -47.5 4 6 1 90 380.468 2 ↓
Hi High (pH 8-9.5) 2.16 5.14 -59.54 3 6 0 93 379.46 2 ↓
Hi High (pH 8-9.5) 2.16 5.93 -72.52 2 6 -1 95 378.452 2 ↓

Analogs

15830188
15830188
15830190
15830190
15830192
15830192
15830194
15830194

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Popular Name: 2-[(4S)-9-benzyl-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-en-4-yl]-6-methoxy-phenol 2-[(4S)-9-benzyl-2-(2-hydroxyphe…

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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) 3.80 9.18 -124.05 5 6 2 83 459.59 5 ↓
Hi High (pH 8-9.5) 3.80 9.88 -103.64 4 6 1 86 458.582 5 ↓
Hi High (pH 8-9.5) 3.80 8.18 -47.58 4 6 1 79 458.582 5 ↓

Analogs

15830188
15830188
15830190
15830190
15830192
15830192
15830194
15830194

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Popular Name: 2-[(4R)-9-benzyl-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-1-en-4-yl]-6-methoxy-phenol 2-[(4R)-9-benzyl-2-(2-hydroxyphe…

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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) 3.80 9.11 -123.3 5 6 2 83 459.59 5 ↓
Hi High (pH 8-9.5) 3.80 9.86 -97.77 4 6 1 86 458.582 5 ↓
Hi High (pH 8-9.5) 3.80 7.97 -45.56 4 6 1 79 458.582 5 ↓

Analogs

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Popular Name: 1-[(10S)-10-(2-hydroxy-3-methoxy-phenyl)-8-(2-hydroxyphenyl)-3,7,11-triazaspiro[5.5]undec-7-en-3-yl] 1-[(10S)-10-(2-hydroxy-3-methoxy…

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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) 1.76 4.51 -47 4 7 1 99 410.494 3 ↓
Hi High (pH 8-9.5) 1.76 5.3 -57.77 3 7 0 102 409.486 3 ↓
Hi High (pH 8-9.5) 1.76 6.1 -73.87 2 7 -1 105 408.478 3 ↓

Analogs

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Popular Name: 1-[(10R)-10-(2-hydroxy-3-methoxy-phenyl)-8-(2-hydroxyphenyl)-3,7,11-triazaspiro[5.5]undec-7-en-3-yl] 1-[(10R)-10-(2-hydroxy-3-methoxy…

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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) 1.76 4.48 -47.3 4 7 1 99 410.494 3 ↓
Hi High (pH 8-9.5) 1.76 5.27 -58.55 3 7 0 102 409.486 3 ↓
Hi High (pH 8-9.5) 1.76 6.08 -74.27 2 7 -1 105 408.478 3 ↓

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) 3.31 7.45 -46.83 3 6 1 79 394.495 4 ↓
Hi High (pH 8-9.5) 3.31 8.23 -46.46 2 6 0 82 393.487 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) 3.31 7.45 -46.6 3 6 1 79 394.495 4 ↓
Hi High (pH 8-9.5) 3.31 8.24 -44.24 2 6 0 82 393.487 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) 4.02 7.28 -50.98 3 7 1 88 458.966 5 ↓
Hi High (pH 8-9.5) 4.02 8.07 -42.57 2 7 0 91 457.958 5 ↓

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) 4.02 7.29 -51.02 3 7 1 88 458.966 5 ↓
Hi High (pH 8-9.5) 4.02 8.08 -42.5 2 7 0 91 457.958 5 ↓

Analogs

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Popular Name: 1-[(10R)-10-(5-chloro-2-hydroxy-phenyl)-8-(4-methoxyphenyl)-3,7,11-triazaspiro[5.5]undec-7-en-3-yl]e 1-[(10R)-10-(5-chloro-2-hydroxy-…

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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) 2.93 6.45 -52.11 3 6 1 79 428.94 3 ↓
Hi High (pH 8-9.5) 2.93 7.24 -45.79 2 6 0 82 427.932 3 ↓

Analogs

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Popular Name: 1-[(10S)-10-(5-chloro-2-hydroxy-phenyl)-8-(4-methoxyphenyl)-3,7,11-triazaspiro[5.5]undec-7-en-3-yl]e 1-[(10S)-10-(5-chloro-2-hydroxy-…

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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) 2.93 6.45 -52.65 3 6 1 79 428.94 3 ↓
Hi High (pH 8-9.5) 2.93 7.24 -45.97 2 6 0 82 427.932 3 ↓

Analogs

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Popular Name: 1-[(10S)-10-(5-chloro-2-hydroxy-phenyl)-8-(4-fluorophenyl)-3,7,11-triazaspiro[5.5]undec-7-en-3-yl]et 1-[(10S)-10-(5-chloro-2-hydroxy-…

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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) 3.04 7.3 -53.28 3 5 1 70 416.904 2 ↓
Hi High (pH 8-9.5) 3.04 8.05 -42.82 2 5 0 72 415.896 2 ↓
Mid Mid (pH 6-8) 3.04 6.13 -12.71 2 5 0 65 415.896 2 ↓

Analogs

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Popular Name: 1-[(10R)-10-(5-chloro-2-hydroxy-phenyl)-8-(4-fluorophenyl)-3,7,11-triazaspiro[5.5]undec-7-en-3-yl]et 1-[(10R)-10-(5-chloro-2-hydroxy-…

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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) 3.04 7.28 -53.13 3 5 1 70 416.904 2 ↓
Hi High (pH 8-9.5) 3.04 8.03 -37.98 2 5 0 72 415.896 2 ↓
Mid Mid (pH 6-8) 3.04 6.26 -11.32 2 5 0 65 415.896 2 ↓

Parameters Provided:

ring.id = 12604
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 = 12604 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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