UCSF

ZINC04013992

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 13 No

Popular Name: 2-(3,4-Dichloro-benzyl)-isothiourea hydrochloride 2-(3,4-Dichloro-benzyl)-isothiou…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 22816-60-0 , [22816-60-0]

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) 2.79 4.58 -39.66 4 2 1 52 236.147 3 ↓
Hi High (pH 8-9.5) 2.79 4.6 -6.13 3 2 0 50 235.139 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 237-239° Oakwood Chemical
melting_point 238 - 240 KeyOrganics
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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 7300 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 7300 0.55 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.