UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37987683
37987683
37987734
37987734
35239194
35239194
35239195
35239195

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Popular Name: 1-chloro-N-cyclopropyl-N-methyl-isoquinoline-3-carboxamide 1-chloro-N-cyclopropyl-N-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) 3.11 7.68 -7.49 0 3 0 33 260.724 2 ↓

Analogs

37987683
37987683
37987733
37987733
37987734
37987734
37991984
37991984
35239194
35239194

Draw Identity 99% 90% 80% 70%

Popular Name: 1-chloro-N-cyclopropyl-N-propyl-isoquinoline-3-carboxamide 1-chloro-N-cyclopropyl-N-propyl-…

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) 3.99 9.71 -6.7 0 3 0 33 288.778 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-1-methoxy-isoquinoline-3-carboxamide N-cyclopropyl-1-methoxy-isoquino…

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) 2.25 3.7 -8.08 1 4 0 51 242.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-1-methoxy-N-methyl-isoquinoline-3-carboxamide N-cyclopropyl-1-methoxy-N-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) 2.49 6.28 -8.97 0 4 0 42 256.305 3 ↓

Parameters Provided:

ring.id = 138611
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 = 138611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138611&filter.purchasability=annotated

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