UCSF

ZINC13981527

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 23 Yes

Popular Name: 4-amino-2-(2,5-dihydroxyphenyl)-6-(3-piperidinyl)-5-Pyrimidinecarbonitrile 4-amino-2-(2,5-dihydroxyphenyl)-…

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CAS Number: 851510-46-8

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) 0.91 1.06 -43.89 6 7 1 133 312.353 2 ↓
Lo Low (pH 4.5-6) 0.91 -1.77 -91.34 7 7 2 134 313.361 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 316 0.40 Binding ≤ 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 316 0.40 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 316 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NF-kappaB in B cells
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

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

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