UCSF

ZINC07909008

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2006 20 Yes

Popular Name: N-(1-phenylethyl)-1H-indole-2-carboxamide N-(1-phenylethyl)-1H-indole-2-ca…

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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) 3.55 7.4 -8.75 2 3 0 45 264.328 3 ↓
Mid Mid (pH 6-8) 3.62 6.08 -33.29 3 3 1 50 265.336 3 ↓

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 250 0.46 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 500 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 250 0.46 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 500 0.44 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 250 0.46 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 500 0.44 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% )