UCSF

ZINC01678038

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 8 No

Popular Name: 2-Aminoethyl methanethiosulfonate hydrobromide 2-Aminoethyl methanethiosulfonat…

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CAS Number: 16599-33-0

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) -0.98 -1.44 -55.14 3 3 1 62 156.252 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 1580 1.02 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1580 1.02 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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

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