UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-1-(5-methyl-1H-1,2,4-triazol-3-yl)methanamine N-(cyclopropylmethyl)-1-(5-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) 0.01 3.75 -36.61 3 4 1 58 167.236 4 ↓
Hi High (pH 8-9.5) 0.01 2.39 -6.79 2 4 0 54 166.228 4 ↓
Mid Mid (pH 6-8) 0.01 3.62 -33.98 2 4 0 56 166.228 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-1-(5-ethyl-1H-1,2,4-triazol-3-yl)methanamine N-(cyclopropylmethyl)-1-(5-ethyl…

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 4.37 -36.36 3 4 1 58 181.263 5 ↓
Hi High (pH 8-9.5) 0.59 3.01 -6.31 2 4 0 54 180.255 5 ↓
Mid Mid (pH 6-8) 0.59 4.24 -33.66 2 4 0 56 180.255 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-cyclopropyl-N-(4H-1,2,4-t…

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) 0.26 4.31 -34.96 3 4 1 58 167.236 4 ↓
Hi High (pH 8-9.5) 0.26 4.14 -30.73 2 4 0 56 166.228 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-cyclopropyl-N-(4H-1,2,4-t…

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) 0.26 4.31 -34.92 3 4 1 58 167.236 4 ↓
Hi High (pH 8-9.5) 0.26 4.13 -30.74 2 4 0 56 166.228 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methylcyclopropyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-(1-methylcyclopropyl)-N-(…

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 4.95 -34.49 3 4 1 58 181.263 4 ↓
Hi High (pH 8-9.5) 0.21 4.78 -29.89 2 4 0 56 180.255 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methylcyclopropyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-(1-methylcyclopropyl)-N-(…

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 5.08 -34.45 3 4 1 58 181.263 4 ↓
Hi High (pH 8-9.5) 0.21 4.9 -29.86 2 4 0 56 180.255 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-1-(4H-1,2,4-triazol-3-yl)methanamine N-(cyclopropylmethyl)-1-(4H-1,2,…

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) -0.07 3.9 -37.3 3 4 1 58 153.209 4 ↓
Hi High (pH 8-9.5) -0.07 3.72 -33.06 2 4 0 56 152.201 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(cyclopropylmethylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one 3-[(cyclopropylmethylamino)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) 0.03 -0.98 -46.6 3 5 0 81 168.2 4 ↓
Hi High (pH 8-9.5) 0.03 -1.92 -45 2 5 -1 77 167.192 4 ↓
Mid Mid (pH 6-8) 0.03 -2.48 -50.48 4 5 1 78 169.208 4 ↓

Parameters Provided:

ring.id = 21489
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 = 21489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21489&filter.purchasability=annotated

Embed Link to Results