UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-N-methyl-1-(1-naphthyl)ethane-1,2-diamine (1R)-N-(cyclobutylmethyl)-N-meth…

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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) 2.93 7.77 -42.15 3 2 1 31 269.412 5 ↓
Lo Low (pH 4.5-6) 2.93 9.31 -130.04 4 2 2 32 270.42 5 ↓

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-N-methyl-1-(1-naphthyl)ethane-1,2-diamine (1S)-N-(cyclobutylmethyl)-N-meth…

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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) 2.93 8.09 -42.7 3 2 1 31 269.412 5 ↓
Lo Low (pH 4.5-6) 2.93 9.53 -129.63 4 2 2 32 270.42 5 ↓

Analogs

44515791
44515791
44515793
44515793

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Popular Name: (1S)-N-(cyclobutylmethyl)-1-(1-naphthyl)ethanamine (1S)-N-(cyclobutylmethyl)-1-(1-n…

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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) 4.26 10.1 -41.1 2 1 1 17 240.37 4 ↓

Analogs

44515791
44515791
44515793
44515793

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(cyclobutylmethyl)-1-(1-naphthyl)ethanamine (1R)-N-(cyclobutylmethyl)-1-(1-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) 4.26 10.12 -40.93 2 1 1 17 240.37 4 ↓

Analogs

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Popular Name: 1-[(cyclobutylmethylamino)methyl]naphthalen-2-ol 1-[(cyclobutylmethylamino)methyl…

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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) 3.64 6.65 -39.22 3 2 1 37 242.342 4 ↓
Hi High (pH 8-9.5) 3.64 7.41 -30.36 2 2 0 40 241.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-1-(1-naphthyl)methanamine N-(cyclobutylmethyl)-1-(1-naphth…

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) 3.70 9.46 -41.65 2 1 1 17 226.343 4 ↓

Analogs

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Popular Name: N-(cyclobutylmethyl)-1-(2-methoxy-1-naphthyl)methanamine N-(cyclobutylmethyl)-1-(2-methox…

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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) 3.71 8.8 -36.06 2 2 1 26 256.369 5 ↓

Parameters Provided:

ring.id = 217294
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 = 217294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=217294&filter.purchasability=annotated

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