UCSF

ZINC00400596

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 17 Yes

Popular Name: 10,10-diketothioxanthen-9-one 10,10-diketothioxanthen-9-one

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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) 2.38 -3.14 -12.56 0 3 0 51 244.271 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-6-E Monoamine Oxidase A (cluster #6 Of 8), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 1000 0.49 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 1000 0.49 Binding ≤ 10μM

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