UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-pyrazol-1-yl-propan-2-ol (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 0.07 1.08 -46.45 3 5 1 58 251.354 5 ↓
Hi High (pH 8-9.5) 0.07 0.14 -8.54 2 5 0 53 250.346 5 ↓
Mid Mid (pH 6-8) 0.07 2.63 -39 3 5 1 55 251.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-pyrazol-1-yl-propan-2-ol (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 0.07 1.29 -46.59 3 5 1 58 251.354 5 ↓
Hi High (pH 8-9.5) 0.07 0.3 -7.69 2 5 0 53 250.346 5 ↓
Mid Mid (pH 6-8) 0.07 2.79 -38.29 3 5 1 55 251.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-pyrazol-1-yl-propan-2-ol (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 0.07 0.66 -46.89 3 5 1 58 251.354 5 ↓
Hi High (pH 8-9.5) 0.07 -0.52 -9.24 2 5 0 53 250.346 5 ↓
Mid Mid (pH 6-8) 0.07 2 -38.69 3 5 1 55 251.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-pyrazol-1-yl-propan-2-ol (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 0.07 0.87 -46.96 3 5 1 58 251.354 5 ↓
Hi High (pH 8-9.5) 0.07 -0.35 -8.4 2 5 0 53 250.346 5 ↓
Mid Mid (pH 6-8) 0.07 2.16 -38.02 3 5 1 55 251.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) -0.05 1.83 -56.5 3 8 1 104 296.351 6 ↓
Hi High (pH 8-9.5) -0.05 0.9 -11.73 2 8 0 99 295.343 6 ↓
Mid Mid (pH 6-8) -0.05 3.39 -44.11 3 8 1 100 296.351 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) -0.05 2.05 -56.75 3 8 1 104 296.351 6 ↓
Hi High (pH 8-9.5) -0.05 1.06 -11.11 2 8 0 99 295.343 6 ↓
Mid Mid (pH 6-8) -0.05 3.55 -43.72 3 8 1 100 296.351 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) -0.05 1.41 -56.96 3 8 1 104 296.351 6 ↓
Hi High (pH 8-9.5) -0.05 0.23 -12.47 2 8 0 99 295.343 6 ↓
Mid Mid (pH 6-8) -0.05 2.76 -43.83 3 8 1 100 296.351 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) -0.05 1.63 -57.14 3 8 1 104 296.351 6 ↓
Hi High (pH 8-9.5) -0.05 0.4 -11.95 2 8 0 99 295.343 6 ↓
Mid Mid (pH 6-8) -0.05 2.92 -43.45 3 8 1 100 296.351 6 ↓

Parameters Provided:

ring.id = 588935
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 = 588935 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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