UCSF

ZINC66073766

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 34 Yes

Popular Name: 7-[(3S)-1-[(4-amino-2-fluoro-phenyl)methyl]-3-piperidyl]-2-ureido-4,5-dihydrothieno[2,3-e]indazole-3 7-[(3S)-1-[(4-amino-2-fluoro-phe…

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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) 1.27 3.47 -48.36 8 9 1 147 484.581 5 ↓
Hi High (pH 8-9.5) 1.27 1.19 -18.18 7 9 0 145 483.573 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKA-2-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 9000 0.21 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.26 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 500 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 500 0.26 Binding ≤ 1μM
IKKA_HUMAN O15111 Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human 9000 0.21 Binding ≤ 10μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 500 0.26 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 500 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NF-kappaB in B cells
AKT phosphorylates targets in the cytosol
Constitutive PI3K/AKT Signaling in Cancer
Downstream TCR signaling
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
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
RIP-mediated NFkB activation via ZBP1
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
TRAF6 mediated NF-kB activation

Rings

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

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