UCSF

ZINC00045266

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) 1.29 0.45 -9.66 4 4 0 82 221.285 1
Lo Low (pH 4.5-6) 1.29 0.7 -33.61 5 4 1 83 222.293 1

Vendor Notes

Note Type Comments Provided By
MP 215 - 217 Enamine Building Blocks
MP 215...217 Enamine Building Blocks
MP 236-237° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BTK-1-E Tyrosine-protein Kinase BTK (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 0.50 Binding ≤ 10μM
IKKA-2-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 2800 0.52 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKA_HUMAN O15111 Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human 2800 0.52 Binding ≤ 10μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 2200 0.53 Binding ≤ 10μM
BTK_HUMAN Q06187 Tyrosine-protein Kinase BTK, Human 4100 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NF-kappaB in B cells
AKT phosphorylates targets in the cytosol
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
Constitutive PI3K/AKT Signaling in Cancer
DAP12 signaling
Downstream TCR signaling
FCERI mediated Ca+2 mobilization
FCERI mediated NF-kB activation
IKK complex recruitment mediated by RIP1
Interleukin-1 signaling
IRAK1 recruits IKK complex
IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation
MyD88:Mal cascade initiated on plasma membrane
NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10
NF-kB is activated and signals survival
NOD1/2 Signaling Pathway
p75NTR recruits signalling complexes
Regulation of actin dynamics for phagocytic cup formation
RIP-mediated NFkB activation via ZBP1
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
TRAF6 mediated NF-kB activation

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

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