UCSF

ZINC49036890

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 19 No

Popular Name: S-[(1R)-2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl] S-[(1R)-2,2,2-trichloro-1-[(4-ch…

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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) 4.41 7.26 -9.14 1 3 0 46 361.077 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 15 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_RAT Q6RI86 Transient Receptor Potential Cation Channel Subfamily A Member 1, Rat 15 0.58 Functional ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1100 0.44 Functional ≤ 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.