UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N5-(cyclopropylmethyl)-N5-ethyl-isoquinoline-5,8-diamine N5-(cyclopropylmethyl)-N5-ethyl-…

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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) 2.79 7.84 -31.33 3 3 1 43 242.346 4 ↓
Mid Mid (pH 6-8) 2.79 7.38 -4.79 2 3 0 42 241.338 4 ↓
Lo Low (pH 4.5-6) 2.79 7.46 -86.3 4 3 2 45 243.354 4 ↓

Analogs

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Popular Name: N-[[(1S,2R)-2-methylcyclopropyl]methyl]-8-nitro-isoquinolin-5-amine N-[[(1S,2R)-2-methylcyclopropyl]…

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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) 3.25 7.43 -10.36 1 5 0 71 257.293 4 ↓

Analogs

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Popular Name: N-[[(1S,2S)-2-methylcyclopropyl]methyl]-8-nitro-isoquinolin-5-amine N-[[(1S,2S)-2-methylcyclopropyl]…

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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) 3.25 7.5 -10.41 1 5 0 71 257.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,2R)-2-methylcyclopropyl]methyl]-8-nitro-isoquinolin-5-amine N-[[(1R,2R)-2-methylcyclopropyl]…

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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) 3.25 7.5 -10.43 1 5 0 71 257.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,2S)-2-methylcyclopropyl]methyl]-8-nitro-isoquinolin-5-amine N-[[(1R,2S)-2-methylcyclopropyl]…

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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) 3.25 7.43 -10.38 1 5 0 71 257.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-methyl-8-nitro-isoquinolin-5-amine N-(cyclopropylmethyl)-N-methyl-8…

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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) 2.89 9.23 -6.88 0 5 0 62 257.293 4 ↓

Parameters Provided:

ring.id = 324886
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 = 324886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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