UCSF

ZINC66157575

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 28 Yes

Popular Name: 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one 2-[(3S)-2,3-dihydro-1,4-benzodio…

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) 2.27 5.16 -15.68 2 8 0 102 376.372 3 ↓
Hi High (pH 8-9.5) 2.73 2.84 -58.95 1 8 -1 105 375.364 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 2 0.43 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 2 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
G alpha (12/13) signalling events
Sema4D induced cell migration and growth-cone collapse
VEGFA-VEGFR2 Pathway

Rings

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

No pre-computed analogs available. Try a structural similarity search.