UCSF

ZINC02571257

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 24 No

Popular Name: 2-[(E)-(4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)methylidene]-1-hydrazinecarbothioamide 2-[(E)-(4-{[3-chloro-5-(trifluor…

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CAS Number: 583059-55-6

Other Names:

MFCD00955429

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) 4.24 6.26 -13.39 3 5 0 73 374.775 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 9300 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 2300 0.33 Binding ≤ 10μM

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

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