UCSF

ZINC49249620

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2010 23 Yes

Popular Name: (4-chlorophenyl) (4-chlorophenyl)

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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) 3.56 9.61 -8.01 0 5 0 46 352.221 3 ↓
Lo Low (pH 4.5-6) 3.56 10.07 -41.21 1 5 1 47 353.229 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FAAH1-1-E Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic Eukaryotes 6440 0.32 Binding ≤ 10μM
TRPA1-2-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 600 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FAAH1_RAT P97612 Anandamide Amidohydrolase, Rat 6440 0.32 Binding ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 600 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

Rings

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

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