UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.24 2.25 -42.4 5 5 1 75 235.311 2 ↓
Lo Low (pH 4.5-6) -0.21 1.62 -86.19 5 5 2 74 236.319 2 ↓

Analogs

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

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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) 0.24 1.92 -43.12 5 5 1 75 235.311 2 ↓
Lo Low (pH 4.5-6) -0.21 1.29 -87.49 5 5 2 74 236.319 2 ↓

Analogs

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Popular Name: 4-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-pyrrole-2-carboxamide 4-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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) 0.30 3.89 -39.36 4 5 1 64 249.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-pyrrole-2-carboxamide 4-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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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) 0.30 3.55 -39.82 4 5 1 64 249.338 2 ↓

Analogs

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

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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) 0.68 4.76 -38.76 4 5 1 64 263.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.68 4.43 -39.18 4 5 1 64 263.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-propyl-pyrrole-2-carboxamide 4-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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) 1.18 5.53 -38.56 4 5 1 64 277.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-propyl-pyrrole-2-carboxamide 4-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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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) 1.18 5.19 -38.96 4 5 1 64 277.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-isopropyl-pyrrole-2-carboxamide 4-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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) 1.04 5.34 -38.81 4 5 1 64 277.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-isopropyl-pyrrole-2-carboxamide 4-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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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) 1.04 5 -39.22 4 5 1 64 277.392 3 ↓

Parameters Provided:

ring.id = 588413
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 = 588413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588413&filter.purchasability=annotated

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