UCSF

ZINC04387711

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 25th, 2005 20 No

Popular Name: 6-methyl-7-(2-oxopropoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one 6-methyl-7-(2-oxopropoxy)-2,3-di…

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CAS Numbers: , 307548-94-3

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) 2.31 3.23 -21 0 4 0 56 272.3 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 235 0.46 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 165 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 235 0.46 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 165 0.47 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 235 0.46 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 165 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Metabolism of serotonin
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Norepinephrine Neurotransmitter Release Cycle

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

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