UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39330263
39330263

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Popular Name: 2,3-dihydro-1H-pyrrolo[3,4-b]quinoline 2,3-dihydro-1H-pyrrolo[3,4-b]qui…

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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) 1.52 -2.17 -48.71 2 2 1 29 171.223 0 ↓
Lo Low (pH 4.5-6) 1.52 -2.13 -104.87 3 2 2 31 172.231 0 ↓

Analogs

39330257
39330257

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Popular Name: 1-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)ethanone 1-(1,3-dihydropyrrolo[3,4-b]quin…

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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) 1.13 -0.92 -10.59 0 3 0 33 212.252 0 ↓
Lo Low (pH 4.5-6) 1.13 -0.88 -36.06 1 3 1 34 213.26 0 ↓

Analogs

5053072
5053072

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Popular Name: 2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-3-ylacetic acid; nsc141566 2,3-dihydro-1H-pyrrolo[3,4-b]qui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTPRA-1-E Receptor-type Tyrosine-protein Phosphatase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 8100 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTPRA_HUMAN P18433 Receptor-type Tyrosine-protein Phosphatase Alpha, Human 5500 0.43 Binding ≤ 10μM

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) 1.22 -2.19 -47.6 2 4 0 70 228.251 2 ↓
Lo Low (pH 4.5-6) 1.22 -2.09 -79.47 3 4 1 71 229.259 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)propane-1,2-dione 1-(1,3-dihydropyrrolo[3,4-b]quin…

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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) 0.63 5.25 -9.15 0 4 0 50 240.262 1 ↓
Lo Low (pH 4.5-6) 0.63 5.49 -30.21 1 4 1 52 241.27 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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) 2.80 7.16 -8.65 0 4 0 42 270.332 2 ↓
Lo Low (pH 4.5-6) 2.80 7.4 -31.46 1 4 1 44 271.34 2 ↓

Parameters Provided:

ring.id = 40537
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 = 40537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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