UCSF

ZINC00002775

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 18th, 2005 17 No

Popular Name: AG-1288 AG-1288

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CAS Number: 116313-73-6

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) 1.32 3.81 -46.56 1 7 -1 137 230.159 2 ↓
Mid Mid (pH 6-8) 1.32 2.74 -17.07 2 7 0 134 231.167 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
COMT-1-E Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
COMT_RAT P22734 Catechol O-methyltransferase, Rat 20 0.63 Binding ≤ 1μM
COMT_RAT P22734 Catechol O-methyltransferase, Rat 20 0.63 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Methylation

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

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