UCSF

ZINC01596410

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 No

Popular Name: 4-Phenyl-1,3-thiazole-2-thiol 4-Phenyl-1,3-thiazole-2-thiol

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CAS Numbers: 2103-88-0 , [2103-88-0]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.06 5.95 -42.23 0 1 -1 13 192.288 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 159 - 161 Enamine Building Blocks
MP 159...161 Enamine Building Blocks
Melting_Point 172-175? Alfa-Aesar
Melting_Point 172-175° Alfa-Aesar
MP 174-175° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-4-E Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 4000 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 4000 0.63 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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