UCSF

ZINC25978177

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 13 Yes

Popular Name: 3,3-dimethyl-4H-isoquinolin-1-amine 3,3-dimethyl-4H-isoquinolin-1-amine

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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) 1.37 4.77 -28.6 3 2 1 40 175.255 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 10000 0.54 Functional ≤ 10μM

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