UCSF

ZINC12113473

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 27th, 2008 23 Yes

Popular Name: (4-fluorophenyl)methyl-dimethyl-BLAHone (4-fluorophenyl)methyl-dimethyl-…

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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) 3.38 9.25 -9.71 0 4 0 40 327.384 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPYM-1-E Pyruvate Kinase Isozymes M1/M2 (cluster #1 Of 1), Eukaryotic Eukaryotes 57 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPYM_HUMAN P14618 Pyruvate Kinase Isozymes M1/M2, Human 57 0.44 Binding ≤ 1μM
KPYM_HUMAN P14618 Pyruvate Kinase Isozymes M1/M2, Human 57 0.44 Binding ≤ 10μM

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

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