UCSF

ZINC06036825

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2006 14 Yes

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) 1.36 3.06 -36.1 3 3 1 46 196.27 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 4475 0.53 Binding ≤ 10μM
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 600 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 600 0.62 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 600 0.62 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 4475 0.53 Binding ≤ 10μM

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