UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-carboxylic 5-(1,3,5-trimethylpyrazol-4-yl)p…

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) 1.03 5.74 -49.02 0 5 -1 71 230.247 2 ↓
Lo Low (pH 4.5-6) 1.03 6.18 -46.87 1 5 0 72 231.255 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1-methylpyrazol-4-yl)pyridin-2-amine 5-(1-methylpyrazol-4-yl)pyridin-…

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) 0.86 2.75 -8.85 2 4 0 57 174.207 1 ↓
Mid Mid (pH 6-8) 0.86 3.23 -34.26 3 4 1 58 175.215 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1-ethylpyrazol-4-yl)pyridin-2-amine 5-(1-ethylpyrazol-4-yl)pyridin-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) 1.24 3.64 -8.63 2 4 0 57 188.234 2 ↓
Mid Mid (pH 6-8) 1.24 4.11 -33.98 3 4 1 58 189.242 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1-propylpyrazol-4-yl)pyridin-2-amine 5-(1-propylpyrazol-4-yl)pyridin-…

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 4.39 -8.3 2 4 0 57 202.261 3 ↓
Mid Mid (pH 6-8) 1.74 4.86 -33.82 3 4 1 58 203.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-amine 5-(1,3,5-trimethylpyrazol-4-yl)p…

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) 1.31 3.93 -8.26 2 4 0 57 202.261 1 ↓
Mid Mid (pH 6-8) 1.31 4.39 -34.12 3 4 1 58 203.269 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-fluoro-1-phosphono-2-[5-(1H-pyrazol-4-yl)-3-pyridyl]ethyl]phosphonic [1-fluoro-1-phosphono-2-[5-(1H-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 650 0.39 Binding ≤ 1μM
FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 650 0.39 Binding ≤ 10μM

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) -1.05 -0.38 -237.31 2 9 -3 165 348.143 5 ↓
Mid Mid (pH 6-8) -1.05 0.74 -399.99 1 9 -4 168 347.135 5 ↓
Lo Low (pH 4.5-6) -1.05 -1.36 -121.29 3 9 -2 162 349.151 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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 6.06 -11.98 1 7 0 86 330.388 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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 5.94 -11.32 1 7 0 86 330.388 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-propylpyrazol-4-yl)pyridin-4-amine 3-(1-propylpyrazol-4-yl)pyridin-…

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) 1.33 4.2 -34.01 3 4 1 58 203.269 3 ↓
Hi High (pH 8-9.5) 1.33 3.73 -7.02 2 4 0 57 202.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-methylpyrazol-4-yl)pyridin-4-amine 3-(1-methylpyrazol-4-yl)pyridin-…

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) 0.45 2.57 -34.42 3 4 1 58 175.215 1 ↓
Hi High (pH 8-9.5) 0.45 2.1 -7.57 2 4 0 57 174.207 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-ethylpyrazol-4-yl)pyridin-4-amine 3-(1-ethylpyrazol-4-yl)pyridin-4…

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) 0.83 3.45 -34.12 3 4 1 58 189.242 2 ↓
Hi High (pH 8-9.5) 0.83 2.98 -7.32 2 4 0 57 188.234 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-propylpyrazol-4-yl)pyridin-2-amine 3-(1-propylpyrazol-4-yl)pyridin-…

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) 1.52 4.62 -7.14 2 4 0 57 202.261 3 ↓
Mid Mid (pH 6-8) 1.52 5.1 -32.51 3 4 1 58 203.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-ethylpyrazol-4-yl)pyridin-2-amine 3-(1-ethylpyrazol-4-yl)pyridin-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) 1.02 3.86 -7.45 2 4 0 57 188.234 2 ↓
Mid Mid (pH 6-8) 1.02 4.34 -32.66 3 4 1 58 189.242 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-methylpyrazol-4-yl)pyridin-2-amine 3-(1-methylpyrazol-4-yl)pyridin-…

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) 0.65 2.98 -7.7 2 4 0 57 174.207 1 ↓
Mid Mid (pH 6-8) 0.65 3.45 -32.87 3 4 1 58 175.215 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-(1-methylpyrazol-4-yl)pyridin-2-amine 4-methyl-3-(1-methylpyrazol-4-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) 1.02 3.97 -32.63 3 4 1 58 189.242 1 ↓
Mid Mid (pH 6-8) 1.02 3.5 -7.12 2 4 0 57 188.234 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-(1-propylpyrazol-4-yl)pyridin-2-amine 4-methyl-3-(1-propylpyrazol-4-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) 1.90 5.52 -32.27 3 4 1 58 217.296 3 ↓
Mid Mid (pH 6-8) 1.90 5.06 -6.48 2 4 0 57 216.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-ethylpyrazol-4-yl)-4-methyl-pyridin-2-amine 3-(1-ethylpyrazol-4-yl)-4-methyl…

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) 1.40 4.76 -32.42 3 4 1 58 203.269 2 ↓
Mid Mid (pH 6-8) 1.40 4.3 -6.82 2 4 0 57 202.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-(1-methylpyrazol-4-yl)pyridin-2-amine 5-methyl-3-(1-methylpyrazol-4-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) 1.07 3.65 -7.52 2 4 0 57 188.234 1 ↓
Mid Mid (pH 6-8) 1.07 4.11 -31.47 3 4 1 58 189.242 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-(1-propylpyrazol-4-yl)pyridin-2-amine 5-methyl-3-(1-propylpyrazol-4-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) 1.95 5.29 -6.89 2 4 0 57 216.288 3 ↓
Mid Mid (pH 6-8) 1.95 5.74 -31.14 3 4 1 58 217.296 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-ethylpyrazol-4-yl)-5-methyl-pyridin-2-amine 3-(1-ethylpyrazol-4-yl)-5-methyl…

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 4.53 -7.25 2 4 0 57 202.261 2 ↓
Mid Mid (pH 6-8) 1.45 4.98 -31.29 3 4 1 58 203.269 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-3-(1-methylpyrazol-4-yl)pyridin-2-amine 5-chloro-3-(1-methylpyrazol-4-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) 1.47 3.49 -6.48 2 4 0 57 208.652 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-3-(1-propylpyrazol-4-yl)pyridin-2-amine 5-chloro-3-(1-propylpyrazol-4-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) 2.35 5.14 -5.91 2 4 0 57 236.706 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-3-(1-ethylpyrazol-4-yl)pyridin-2-amine 5-chloro-3-(1-ethylpyrazol-4-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) 1.85 4.38 -6.23 2 4 0 57 222.679 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-pyridine 5-(3,5-dimethyl-1H-pyrazol-4-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) 1.81 2.46 -6.76 1 4 0 51 203.245 2 ↓

Parameters Provided:

ring.id = 3639
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 = 3639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3639&filter.purchasability=annotated

Embed Link to Results