UCSF

ZINC06580943

Substance Information

In ZINC since Heavy atoms Benign functionality
April 8th, 2006 19 No

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) 3.30 -4.95 -9.78 3 4 0 63 250.305 3

Vendor Notes

Note Type Comments Provided By
melting_point 1.530000000000000e+002 - 1.550000000000000e+002 KeyOrganics
melting_point 153 - 155 KeyOrganics
MP 153-155° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 9 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 8.8 0.59 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 8.8 0.59 Binding ≤ 10μM

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

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