UCSF

ZINC35960276

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2009 28 No

Popular Name: N-[2-chloro-4-(decylsulfamoyl)phenyl]-2-hydroxy-2-methyl-propanamide N-[2-chloro-4-(decylsulfamoyl)ph…

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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) 5.44 6.52 -13.63 3 6 0 95 433.014 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDK1-3-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 4730 0.27 Binding ≤ 10μM
PDK2-1-E Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4730 0.27 Binding ≤ 10μM
PDK3-1-E Pyruvate Dehydrogenase Kinase Isoform 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4730 0.27 Binding ≤ 10μM
PDK4-1-E Pyruvate Dehydrogenase Kinase Isoform 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4730 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDK1_HUMAN Q15118 Pyruvate Dehydrogenase Kinase Isoform 1, Human 4730 0.27 Binding ≤ 10μM
PDK2_HUMAN Q15119 Pyruvate Dehydrogenase Kinase Isoform 2, Human 4730 0.27 Binding ≤ 10μM
PDK3_HUMAN Q15120 Pyruvate Dehydrogenase Kinase Isoform 3, Human 4730 0.27 Binding ≤ 10μM
PDK4_HUMAN Q16654 Pyruvate Dehydrogenase Kinase Isoform 4, Human 4730 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of pyruvate dehydrogenase (PDH) complex

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