UCSF

ZINC40379493

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 23 No

Popular Name: N-[(E)-[(2R)-2-methylcyclohexylidene]amino]-4-(4-nitrophenyl)thiazol-2-amine N-[(E)-[(2R)-2-methylcyclohexyli…

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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) 4.55 10.73 -9.32 1 6 0 83 330.413 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 10 0.49 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 32 0.46 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 32 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 32 0.46 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 32 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

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