UCSF

ZINC59097866

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2011 27 Yes

Popular Name: 4-[(2-cyclobutylimidazo[4,5-b]pyrazin-3-yl)methyl]-7,8-difluoro-1H-quinolin-2-one 4-[(2-cyclobutylimidazo[4,5-b]py…

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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) 2.12 9.12 -18.56 1 6 0 76 367.359 3 ↓
Hi High (pH 8-9.5) 3.02 7.17 -56.87 0 6 -1 80 366.351 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-1-E Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic Eukaryotes 300 0.34 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 91 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 91 0.37 Binding ≤ 1μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 430 0.33 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 300 0.34 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 91 0.37 Binding ≤ 10μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 430 0.33 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 300 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)

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

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