UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-isopropyl-5-[(1-isopropylpyrazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine [4-isopropyl-5-[(1-isopropylpyra…

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) 1.43 5.91 -56.19 3 6 1 76 295.436 6 ↓
Hi High (pH 8-9.5) 1.43 5.51 -14.09 2 6 0 75 294.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(1-isopropylpyrazol-3-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine [5-[(1-isopropylpyrazol-3-yl)met…

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) 1.57 6.45 -55.06 3 6 1 76 295.436 7 ↓
Hi High (pH 8-9.5) 1.57 6.04 -13.55 2 6 0 75 294.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine 4-isopropyl-5-[[1-[(1R)-1-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) 2.44 9.04 -13.62 2 6 0 75 294.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine 4-isopropyl-5-[[1-[(1S)-1-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) 2.44 9.02 -13.69 2 6 0 75 294.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[1-(1-ethylpropyl)pyrazol-3-yl]methylsulfanyl]-4-isopropyl-1,2,4-triazol-3-amine 5-[[1-(1-ethylpropyl)pyrazol-3-y…

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) 2.95 10 -13.42 2 6 0 75 308.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[1-(1-ethylpropyl)pyrazol-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine [5-[[1-(1-ethylpropyl)pyrazol-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) 1.69 6.13 -55.65 3 6 1 76 295.436 7 ↓
Hi High (pH 8-9.5) 1.69 5.97 -14.01 2 6 0 75 294.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-isopropyl-5-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine [4-isopropyl-5-[[1-[(1R)-1-methy…

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) 1.93 6.54 -56.06 3 6 1 76 309.463 7 ↓
Hi High (pH 8-9.5) 1.93 6.14 -13.94 2 6 0 75 308.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-isopropyl-5-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine [4-isopropyl-5-[[1-[(1S)-1-methy…

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) 1.93 6.52 -56.12 3 6 1 76 309.463 7 ↓
Hi High (pH 8-9.5) 1.93 6.12 -13.96 2 6 0 75 308.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-ethyl-5-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine [4-ethyl-5-[[1-[(1R)-1-methylpro…

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) 1.57 6.31 -55.95 3 6 1 76 295.436 7 ↓
Hi High (pH 8-9.5) 1.57 5.91 -12.16 2 6 0 75 294.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-ethyl-5-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine [4-ethyl-5-[[1-[(1S)-1-methylpro…

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) 1.57 6.29 -56.02 3 6 1 76 295.436 7 ↓
Hi High (pH 8-9.5) 1.57 5.89 -12.16 2 6 0 75 294.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-ethyl-5-[[1-(1-ethylpropyl)pyrazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine [4-ethyl-5-[[1-(1-ethylpropyl)py…

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) 2.07 7.03 -55.59 3 6 1 76 309.463 8 ↓
Hi High (pH 8-9.5) 2.07 6.62 -11.93 2 6 0 75 308.455 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine [5-[[1-[(1S)-1-methylpropyl]pyra…

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) 2.07 7.07 -54.95 3 6 1 76 309.463 8 ↓
Hi High (pH 8-9.5) 2.07 6.68 -13.35 2 6 0 75 308.455 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine [5-[[1-[(1R)-1-methylpropyl]pyra…

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) 2.07 7.07 -54.96 3 6 1 76 309.463 8 ↓
Hi High (pH 8-9.5) 2.07 6.68 -13.41 2 6 0 75 308.455 8 ↓

Parameters Provided:

ring.id = 512988
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 = 512988 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=512988&filter.purchasability=annotated

Embed Link to Results