UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-acetyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide 4-acetyl-N-[(3R)-1-(2,2,2-triflu…

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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) 1.19 2.39 -20.99 2 5 0 65 303.284 5 ↓
Lo Low (pH 4.5-6) 1.19 4.74 -63.18 3 5 1 66 304.292 5 ↓

Analogs

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Popular Name: 4-acetyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide 4-acetyl-N-[(3S)-1-(2,2,2-triflu…

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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) 1.19 2.4 -22.4 2 5 0 65 303.284 5 ↓
Lo Low (pH 4.5-6) 1.19 4.75 -64.18 3 5 1 66 304.292 5 ↓

Analogs

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Popular Name: 4,5-dichloro-N-[(3S)-1-isopropylpyrrolidin-3-yl]-1-methyl-pyrrole-2-carboxamide 4,5-dichloro-N-[(3S)-1-isopropyl…

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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) 2.58 6.96 -40.51 2 4 1 38 305.229 3 ↓

Analogs

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Popular Name: 4,5-dichloro-N-[(3R)-1-isopropylpyrrolidin-3-yl]-1-methyl-pyrrole-2-carboxamide 4,5-dichloro-N-[(3R)-1-isopropyl…

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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) 2.58 6.86 -40.61 2 4 1 38 305.229 3 ↓

Analogs

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Popular Name: 4-chloro-N-[(3S)-1-isopropylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide 4-chloro-N-[(3S)-1-isopropylpyrr…

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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) 1.71 4.99 -44.29 3 4 1 49 256.757 3 ↓

Analogs

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Popular Name: 4-chloro-N-[(3R)-1-isopropylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide 4-chloro-N-[(3R)-1-isopropylpyrr…

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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) 1.71 4.87 -44.33 3 4 1 49 256.757 3 ↓

Analogs

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Popular Name: 4-acetyl-N-[(3S)-1-isopropylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide 4-acetyl-N-[(3S)-1-isopropylpyrr…

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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) 0.93 4.91 -54.12 3 5 1 66 264.349 4 ↓

Analogs

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Popular Name: 4-acetyl-N-[(3R)-1-isopropylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide 4-acetyl-N-[(3R)-1-isopropylpyrr…

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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) 0.93 4.79 -54.11 3 5 1 66 264.349 4 ↓

Analogs

37846258
37846258
42374818
42374818
42374819
42374819

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Popular Name: 4-bromo-N-[(3S)-1-isopropylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide 4-bromo-N-[(3S)-1-isopropylpyrro…

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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) 1.84 5.1 -44.22 3 4 1 49 301.208 3 ↓

Analogs

37846258
37846258
42374818
42374818
42374819
42374819

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(3R)-1-isopropylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide 4-bromo-N-[(3R)-1-isopropylpyrro…

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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) 1.84 4.98 -44.3 3 4 1 49 301.208 3 ↓

Parameters Provided:

ring.id = 177616
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 = 177616 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=177616&filter.purchasability=annotated

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