UCSF

ZINC00085612

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 24 No

Popular Name: 2-[[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]thio]-4-(methoxymethyl)-6-methyl-nicotinonitrile 2-[[2-(3,4-dihydroxyphenyl)-2-ke…

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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) 1.84 3.44 -15.65 2 6 0 103 344.392 6 ↓
Hi High (pH 8-9.5) 1.84 4.38 -47.18 1 6 -1 106 343.384 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLAP-1-E Phospholipase A-2-activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPBT_HUMAN P05186 Alkaline Phosphatase, Tissue-nonspecific Isozyme, Human 4800 0.31 Binding ≤ 10μM
PLAP_HUMAN Q9Y263 Phospholipase A-2-activating Protein, Human 2200 0.33 Binding ≤ 10μM

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

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