UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-cyclopropyl-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propanamide (2S)-N-cyclopropyl-2-[[(1R,8R)-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) 0.44 2.47 -38.47 3 4 1 49 238.355 4 ↓
Hi High (pH 8-9.5) 0.44 1.55 -5.99 2 4 0 44 237.347 4 ↓
Mid Mid (pH 6-8) 0.44 4.04 -36.32 3 4 1 46 238.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propanamide (2R)-N-cyclopropyl-2-[[(1R,8R)-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) 0.44 2.51 -37.42 3 4 1 49 238.355 4 ↓
Hi High (pH 8-9.5) 0.44 1.76 -6.99 2 4 0 44 237.347 4 ↓
Mid Mid (pH 6-8) 0.44 4.26 -37.73 3 4 1 46 238.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Activity (Go SEA)

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) 0.44 2.1 -38.23 3 4 1 49 238.355 4 ↓
Hi High (pH 8-9.5) 0.44 1.05 -6.98 2 4 0 44 237.347 4 ↓
Mid Mid (pH 6-8) 0.44 3.56 -35.39 3 4 1 46 238.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.44 2.09 -37.95 3 4 1 49 238.355 4 ↓
Hi High (pH 8-9.5) 0.44 0.99 -7.94 2 4 0 44 237.347 4 ↓
Mid Mid (pH 6-8) 0.44 3.5 -37.34 3 4 1 46 238.355 4 ↓

Parameters Provided:

ring.id = 588968
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 = 588968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588968&filter.purchasability=annotated

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