UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42451264
42451264

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[cyclopropyl(ethyl)amino]isoquinoline-3-carboxylic 1-[cyclopropyl(ethyl)amino]isoqu…

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) 3.05 10.02 -29.97 1 4 0 58 256.305 4 ↓
Hi High (pH 8-9.5) 3.05 9.61 -59.61 0 4 -1 56 255.297 4 ↓

Analogs

42451264
42451264
32765342
32765342
3286645
3286645
32803838
32803838

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[cyclopropyl(methyl)amino]isoquinoline-3-carboxylic 1-[cyclopropyl(methyl)amino]isoq…

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) 2.67 9.15 -29.7 1 4 0 58 242.278 3 ↓
Hi High (pH 8-9.5) 2.67 8.76 -58.85 0 4 -1 56 241.27 3 ↓

Analogs

42451264
42451264
32765342
32765342
3286645
3286645
32803838
32803838

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[cyclopropyl(propyl)amino]isoquinoline-3-carboxylic 1-[cyclopropyl(propyl)amino]isoq…

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) 3.55 10.78 -29.92 1 4 0 58 270.332 5 ↓
Hi High (pH 8-9.5) 3.55 10.16 -63.62 0 4 -1 56 269.324 5 ↓

Parameters Provided:

ring.id = 138176
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 = 138176 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138176&filter.purchasability=annotated

Embed Link to Results