UCSF

ZINC04243782

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 17 Yes

Popular Name: 5-(2,4-Dichloro-phenyl)-1 H -pyrazole-3-carboxylic acid methyl ester 5-(2,4-Dichloro-phenyl)-1 H -pyr…

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CAS Number: 944783-94-2

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) 3.35 6.36 -6.6 1 4 0 55 271.103 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPBT_HUMAN P05186 Alkaline Phosphatase, Tissue-nonspecific Isozyme, Human 500 0.52 Binding ≤ 1μM
PPBT_HUMAN P05186 Alkaline Phosphatase, Tissue-nonspecific Isozyme, Human 500 0.52 Binding ≤ 10μM

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

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