UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.88 3.02 -40.98 3 4 1 49 283.436 6 ↓
Hi High (pH 8-9.5) 1.88 2.08 -3.7 2 4 0 45 282.428 6 ↓
Mid Mid (pH 6-8) 1.88 4.57 -34.05 3 4 1 46 283.436 6 ↓

Analogs

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

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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) 1.88 3.05 -40.96 3 4 1 49 283.436 6 ↓
Hi High (pH 8-9.5) 1.88 2.06 -3.68 2 4 0 45 282.428 6 ↓
Mid Mid (pH 6-8) 1.88 4.55 -34.11 3 4 1 46 283.436 6 ↓

Analogs

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

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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) 1.88 2.6 -41.57 3 4 1 49 283.436 6 ↓
Hi High (pH 8-9.5) 1.88 1.43 -4.23 2 4 0 45 282.428 6 ↓
Mid Mid (pH 6-8) 1.88 3.94 -33.64 3 4 1 46 283.436 6 ↓

Analogs

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

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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) 1.88 2.63 -41.39 3 4 1 49 283.436 6 ↓
Hi High (pH 8-9.5) 1.88 1.41 -4.22 2 4 0 45 282.428 6 ↓
Mid Mid (pH 6-8) 1.88 3.92 -33.68 3 4 1 46 283.436 6 ↓

Analogs

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Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(4-methylcyclohexoxy)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) 1.65 3.75 -40.68 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 1.65 2.82 -3.5 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 1.65 5.3 -33.65 3 4 1 46 297.463 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-methylcyclohexoxy)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) 1.65 3.78 -40.73 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 1.65 2.79 -3.49 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 1.65 5.28 -33.69 3 4 1 46 297.463 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-methylcyclohexoxy)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) 1.65 3.33 -41.23 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 1.65 2.16 -4.06 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 1.65 4.68 -33.25 3 4 1 46 297.463 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-methylcyclohexoxy)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) 1.65 3.36 -41.11 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 1.65 2.14 -4.13 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 1.65 4.65 -33.32 3 4 1 46 297.463 6 ↓

Analogs

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Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-[(1S,2R)-2-methylcyclohexoxy]prop (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) 2.12 3.83 -40.65 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 2.12 2.89 -3.29 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 2.12 5.38 -33.45 3 4 1 46 297.463 6 ↓

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-[(1S,2S)-2-methylcyclohexoxy]prop (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) 2.12 3.69 -40.85 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 2.12 2.75 -3.53 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 2.12 5.24 -33.78 3 4 1 46 297.463 6 ↓

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-[(1R,2R)-2-methylcyclohexoxy]prop (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) 2.12 3.69 -40.94 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 2.12 2.75 -3.53 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 2.12 5.24 -33.83 3 4 1 46 297.463 6 ↓

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-[(1R,2S)-2-methylcyclohexoxy]prop (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) 2.12 3.83 -40.66 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 2.12 2.89 -3.26 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 2.12 5.38 -33.44 3 4 1 46 297.463 6 ↓

Analogs

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Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-[(1S,3R)-3-methylcyclohexoxy]prop (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) 1.89 3.63 -41.05 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 1.89 2.69 -3.68 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 1.89 5.18 -34.04 3 4 1 46 297.463 6 ↓

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-[(1S,3S)-3-methylcyclohexoxy]prop (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) 1.89 3.76 -40.71 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 1.89 2.83 -3.62 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 1.89 5.32 -33.74 3 4 1 46 297.463 6 ↓

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-[(1R,3R)-3-methylcyclohexoxy]prop (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) 1.89 3.76 -40.71 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 1.89 2.83 -3.53 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 1.89 5.32 -33.7 3 4 1 46 297.463 6 ↓

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-[(1R,3S)-3-methylcyclohexoxy]prop (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) 1.89 3.63 -41.04 3 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 1.89 2.69 -3.66 2 4 0 45 296.455 6 ↓
Mid Mid (pH 6-8) 1.89 5.18 -34.06 3 4 1 46 297.463 6 ↓

Parameters Provided:

ring.id = 588981
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 = 588981 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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