UCSF

ZINC03860856

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 21 Yes

Popular Name: DEHYDROABIETYLAMINE DEHYDROABIETYLAMINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1446-61-3 , 2026-24-6 , 35928-32-6 , 99306-87-3 , [1446-61-3] , [99306-87-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 5.23 9.42 -46.88 3 1 1 28 286.483 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 90% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 8000 0.34 Binding ≤ 10μM
PDK1-1-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9500 0.33 Binding ≤ 10μM
PDK2-1-E Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.33 Binding ≤ 10μM
PDK3-1-E Pyruvate Dehydrogenase Kinase Isoform 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.33 Binding ≤ 10μM
PDK4-1-E Pyruvate Dehydrogenase Kinase Isoform 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 8000 0.34 Binding ≤ 10μM
PDK1_HUMAN Q15118 Pyruvate Dehydrogenase Kinase Isoform 1, Human 9500 0.33 Binding ≤ 10μM
PDK2_HUMAN Q15119 Pyruvate Dehydrogenase Kinase Isoform 2, Human 9500 0.33 Binding ≤ 10μM
PDK3_HUMAN Q15120 Pyruvate Dehydrogenase Kinase Isoform 3, Human 9500 0.33 Binding ≤ 10μM
PDK4_HUMAN Q16654 Pyruvate Dehydrogenase Kinase Isoform 4, Human 9500 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of pyruvate dehydrogenase (PDH) complex

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