UCSF

ZINC03870968

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 13 Yes

Popular Name: TBB TBB

Find On: PubMed — Wikipedia — Google

CAS Number: 17374-26-4

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) 4.29 3.88 -2.56 1 3 0 42 434.711 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.04e-03 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0320691A2; EP0320691B1; US5006452; US6054257 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK21-3-E Casein Kinase II Alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.65 Binding ≤ 10μM
CSK2B-2-E Casein Kinase II Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 500 0.68 Binding ≤ 10μM
DYR1A-2-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 400 0.69 Binding ≤ 1μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 500 0.68 Binding ≤ 1μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 1000 0.65 Binding ≤ 1μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 1740 0.62 Binding ≤ 10μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 1740 0.62 Binding ≤ 10μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 1000 0.65 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Condensation of Prometaphase Chromosomes
G0 and Early G1
Signal transduction by L1
WNT mediated activation of DVL

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