UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[[(3R)-1-ethylpyrrolidin-3-yl]…

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) 0.35 3.78 -45.94 3 5 1 67 288.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide N-[[(3S)-1-ethylpyrrolidin-3-yl]…

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) 0.35 3.78 -46.24 3 5 1 67 288.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[[(3R…

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) -0.02 3.04 -46.43 3 5 1 67 274.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[[(3S…

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) -0.02 3.06 -47.58 3 5 1 67 274.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[[(3R)…

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) 0.25 3.81 -44.95 3 5 1 67 288.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[[(3S)…

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) 0.25 3.83 -45.64 3 5 1 67 288.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-[[(3R)-1-methylpyrrolidin-3-yl]methylcarbamoyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[[(3R)-1-methylpyrrolid…

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) 0.20 6.07 -79.24 2 6 0 87 289.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-[[(3S)-1-methylpyrrolidin-3-yl]methylcarbamoyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[[(3S)-1-methylpyrrolid…

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) 0.20 6.09 -80.19 2 6 0 87 289.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[[(3R)-…

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) -0.21 4.49 -93.45 5 5 2 74 288.395 4 ↓
Mid Mid (pH 6-8) -0.21 4.08 -43.76 4 5 1 72 287.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[[(3S)-…

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) -0.21 4.49 -94.23 5 5 2 74 288.395 4 ↓
Mid Mid (pH 6-8) -0.21 4.08 -44.08 4 5 1 72 287.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[[(3R)-…

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) -0.59 3.75 -94.61 5 5 2 74 274.368 3 ↓
Mid Mid (pH 6-8) -0.59 3.35 -44.18 4 5 1 72 273.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-aminoprop-1-ynyl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[[(3S)-…

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) -0.59 3.77 -94.21 5 5 2 74 274.368 3 ↓
Mid Mid (pH 6-8) -0.59 3.36 -45.11 4 5 1 72 273.36 3 ↓

Analogs

42371249
42371249
42371250
42371250

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-bromo-N-[[(3R)-1-methylpyrroli…

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) 1.38 4.85 -42.4 2 4 1 46 299.192 3 ↓

Analogs

42371249
42371249
42371250
42371250

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-bromo-N-[[(3S)-1-methylpyrroli…

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) 1.38 4.87 -43.15 2 4 1 46 299.192 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-bromo-N-[[(3R)-1-isopropylpyrr…

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) 2.06 6.1 -40.94 2 4 1 46 327.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide 5-bromo-N-[[(3S)-1-isopropylpyrr…

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) 2.06 6.08 -41.23 2 4 1 46 327.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-2-methoxy-pyridine-3-carboxamide N-[[(3R)-1-isopropylpyrrolidin-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) 1.45 5.24 -45.54 2 5 1 56 278.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[[(3S)-1-isobutylpyrrolidin-3-yl]methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide 5-cyano-N-[[(3S)-1-isobutylpyrro…

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) 1.74 4.11 -67.05 2 6 0 93 316.405 5 ↓
Mid Mid (pH 6-8) 1.28 6.13 -51.12 3 6 1 90 317.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyano-N-[[(3R)-1-isobutylpyrrolidin-3-yl]methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide 5-cyano-N-[[(3R)-1-isobutylpyrro…

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) 1.74 4.08 -67.25 2 6 0 93 316.405 5 ↓
Mid Mid (pH 6-8) 1.28 6.09 -51.17 3 6 1 90 317.413 5 ↓

Parameters Provided:

ring.id = 3243
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 = 3243 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3243&filter.purchasability=annotated

Embed Link to Results