UCSF

ZINC03133773

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 25 No

Popular Name: N-allyl-2-{[1-(3-chlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]carbonyl}-1-hydrazinecarbothioamide N-allyl-2-{[1-(3-chlorobenzyl)-2…

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CAS Number: 242472-26-0

Other Names:

MFCD00232604

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) 2.31 8.74 -21.88 3 6 0 75 376.869 8 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 198 - 200 KeyOrganics

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 410 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 410 0.36 Binding ≤ 1μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 10000 0.28 Binding ≤ 10μM

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

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