UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-1-(4-methyl-1,2,5-oxadiazol-3-yl)methanamine N-(cyclopropylmethyl)-1-(4-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) 1.28 3.35 -52.52 2 4 1 56 168.22 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine (1S)-1-cyclopropyl-N-[(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) 1.62 3.67 -49.45 2 4 1 56 182.247 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine (1R)-1-cyclopropyl-N-[(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) 1.62 3.76 -49.7 2 4 1 56 182.247 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopropylmethyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]acetic 2-[cyclopropylmethyl-[(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) -0.14 6.04 -41.73 1 6 0 83 225.248 6 ↓
Hi High (pH 8-9.5) -0.14 4.11 -50.23 0 6 -1 82 224.24 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]acetic (2S)-2-cyclopropyl-2-[(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) -0.94 3.71 -41.9 2 6 0 96 211.221 5 ↓
Hi High (pH 8-9.5) -0.94 2.65 -51.69 1 6 -1 91 210.213 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]acetic (2R)-2-cyclopropyl-2-[(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) -0.94 3.82 -32.51 2 6 0 96 211.221 5 ↓
Hi High (pH 8-9.5) -0.94 2.62 -38.16 1 6 -1 91 210.213 5 ↓

Parameters Provided:

ring.id = 459985
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 = 459985 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=459985&filter.purchasability=annotated

Embed Link to Results