UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

65399105
65399105
36259405
36259405
36259400
36259400
36259402
36259402
36259397
36259397

Draw Identity 99% 90% 80% 70%

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

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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) 1.92 8.18 -42.19 2 4 1 57 284.383 4 ↓
Hi High (pH 8-9.5) 2.10 6.52 -38.59 1 4 0 64 283.375 4 ↓

Analogs

65399105
65399105
36259405
36259405
36259400
36259400
36259402
36259402
36259397
36259397

Draw Identity 99% 90% 80% 70%

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

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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) 1.92 8.18 -41.84 2 4 1 57 284.383 4 ↓
Hi High (pH 8-9.5) 2.10 6.52 -38.82 1 4 0 64 283.375 4 ↓

Analogs

65399105
65399105
36259405
36259405
36259400
36259400
36259402
36259402
36259397
36259397

Draw Identity 99% 90% 80% 70%

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

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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) 1.92 7.86 -42.55 2 4 1 57 284.383 4 ↓
Hi High (pH 8-9.5) 2.10 5.81 -38.94 1 4 0 64 283.375 4 ↓

Analogs

65399105
65399105
36259405
36259405
36259400
36259400
36259402
36259402
36259397
36259397

Draw Identity 99% 90% 80% 70%

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

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) 1.92 7.86 -41.85 2 4 1 57 284.383 4 ↓
Hi High (pH 8-9.5) 2.10 5.81 -38.53 1 4 0 64 283.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]propanamide 3-(4-aminophenyl)-N-[(1R,8R)-2,3…

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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) 1.36 5.96 -39.34 4 4 1 60 274.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]propanamide 3-(4-aminophenyl)-N-[(1S,8R)-2,3…

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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) 1.36 5.62 -39.94 4 4 1 60 274.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.33 5.95 -39.47 4 4 1 60 274.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.33 5.61 -40.09 4 4 1 60 274.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.72 6.05 -39.35 4 4 1 60 274.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.72 5.71 -39.98 4 4 1 60 274.388 4 ↓

Parameters Provided:

ring.id = 10316
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 = 10316 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=10316&filter.purchasability=annotated

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