UCSF

ZINC11535867

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2008 17 Yes

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

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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 ↓

Activity (Go SEA)

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

Reactome Annotations from Targets (via Uniprot)

Description Species
NCAM signaling for neurite out-growth

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )