UCSF

ZINC04013988

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 15 No

Popular Name: S-4-Trifluoromethylbenzyl isothiourea hydrochloride S-4-Trifluoromethylbenzyl isothi…

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CAS Number: 477708-87-5

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) 2.40 4.61 -39.46 4 2 1 52 235.254 4 ↓
Hi High (pH 8-9.5) 2.40 4.63 -6.15 3 2 0 50 234.246 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 219 - 222 KeyOrganics

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 2600 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 1200 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.