UCSF

ZINC04802670

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2006 10 No

Popular Name: 3,4-Dichlorobenzenemethanethiol 3,4-Dichlorobenzenemethanethiol

Find On: PubMed — Wikipedia — Google

CAS Number: 36480-40-7

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) 3.51 0.23 -3.35 0 0 0 0 193.098 1 ↓
Hi High (pH 8-9.5) 3.51 -0.73 -38.4 0 0 -1 0 192.09 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 152-153?/12mm Alfa-Aesar
Boiling_Point 152-153°/12mm Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1100 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 100 0.98 Binding ≤ 1μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 100 0.98 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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

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