UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexanone (2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-…

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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) 1.85 7.8 -33.99 1 3 1 25 251.394 2 ↓
Hi High (pH 8-9.5) 1.85 6.23 -4.51 0 3 0 24 250.386 2 ↓
Lo Low (pH 4.5-6) 1.85 9.49 -108.6 2 3 2 26 252.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]cyclohexanone (2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-…

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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) 1.85 8.2 -29.65 1 3 1 25 251.394 2 ↓
Hi High (pH 8-9.5) 1.85 6.64 -6.08 0 3 0 24 250.386 2 ↓
Lo Low (pH 4.5-6) 1.85 9.67 -98.15 2 3 2 26 252.402 2 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methyl-cycloh (2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.85 8.39 -33.97 1 3 1 25 265.421 2 ↓
Hi High (pH 8-9.5) 1.85 6.83 -4.28 0 3 0 24 264.413 2 ↓
Lo Low (pH 4.5-6) 1.85 10.1 -109.56 2 3 2 26 266.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methyl-cycloh (2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.85 8.19 -31.47 1 3 1 25 265.421 2 ↓
Hi High (pH 8-9.5) 1.85 6.63 -6.85 0 3 0 24 264.413 2 ↓
Lo Low (pH 4.5-6) 1.85 9.92 -105.53 2 3 2 26 266.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methyl-cycloh (2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.85 8.6 -29.64 1 3 1 25 265.421 2 ↓
Hi High (pH 8-9.5) 1.85 7.03 -5.81 0 3 0 24 264.413 2 ↓
Lo Low (pH 4.5-6) 1.85 10.06 -98.79 2 3 2 26 266.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methyl-cycloh (2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 1.85 8.81 -29.68 1 3 1 25 265.421 2 ↓
Hi High (pH 8-9.5) 1.85 7.24 -5.81 0 3 0 24 264.413 2 ↓
Lo Low (pH 4.5-6) 1.85 10.27 -99.06 2 3 2 26 266.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-cyclohe (2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.54 9.03 -34.12 1 3 1 25 279.448 3 ↓
Hi High (pH 8-9.5) 2.54 7.47 -4.21 0 3 0 24 278.44 3 ↓
Lo Low (pH 4.5-6) 2.54 10.74 -110.54 2 3 2 26 280.456 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-cyclohe (2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.54 8.83 -31.56 1 3 1 25 279.448 3 ↓
Hi High (pH 8-9.5) 2.54 7.27 -6.77 0 3 0 24 278.44 3 ↓
Lo Low (pH 4.5-6) 2.54 10.56 -106.11 2 3 2 26 280.456 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-cyclohe (2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.54 8.72 -32.81 1 3 1 25 279.448 3 ↓
Hi High (pH 8-9.5) 2.54 7.16 -6.49 0 3 0 24 278.44 3 ↓
Lo Low (pH 4.5-6) 2.54 10.52 -107.97 2 3 2 26 280.456 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethyl-cyclohe (2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 2.54 9.45 -29.73 1 3 1 25 279.448 3 ↓
Hi High (pH 8-9.5) 2.54 7.88 -5.73 0 3 0 24 278.44 3 ↓
Lo Low (pH 4.5-6) 2.54 10.91 -99.55 2 3 2 26 280.456 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-propyl-cycloh (2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 3.10 9.79 -34.3 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.10 8.22 -4.25 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.10 11.49 -111.1 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-propyl-cycloh (2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 3.10 9.58 -31.65 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.10 8.02 -6.77 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.10 11.31 -106.61 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-propyl-cycloh (2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 3.10 9.48 -32.97 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.10 7.92 -6.51 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.10 11.28 -108.58 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-propyl-cycloh (2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 3.10 10.21 -29.78 1 3 1 25 293.475 4 ↓
Hi High (pH 8-9.5) 3.10 8.64 -5.72 0 3 0 24 292.467 4 ↓
Lo Low (pH 4.5-6) 3.10 11.67 -99.8 2 3 2 26 294.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl-cyc (2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 3.36 9.52 -34.43 1 3 1 25 293.475 3 ↓
Hi High (pH 8-9.5) 3.36 7.95 -4.21 0 3 0 24 292.467 3 ↓
Lo Low (pH 4.5-6) 3.36 11.21 -111.71 2 3 2 26 294.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl-cyc (2S,4S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 3.36 9.31 -31.6 1 3 1 25 293.475 3 ↓
Hi High (pH 8-9.5) 3.36 7.75 -6.72 0 3 0 24 292.467 3 ↓
Lo Low (pH 4.5-6) 3.36 11.04 -106.96 2 3 2 26 294.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl-cyc (2R,4R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 3.36 9.21 -32.92 1 3 1 25 293.475 3 ↓
Hi High (pH 8-9.5) 3.36 7.64 -6.45 0 3 0 24 292.467 3 ↓
Lo Low (pH 4.5-6) 3.36 11.01 -108.78 2 3 2 26 294.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl-cyc (2R,4S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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) 3.36 9.93 -29.81 1 3 1 25 293.475 3 ↓
Hi High (pH 8-9.5) 3.36 8.36 -5.66 0 3 0 24 292.467 3 ↓
Lo Low (pH 4.5-6) 3.36 11.39 -100.26 2 3 2 26 294.483 3 ↓

Parameters Provided:

ring.id = 313551
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 = 313551 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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