| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 15th, 2008 | 19 | Yes |
Popular Name: BMS-345541 BMS-345541
Find On: PubMed — Wikipedia — Google
CAS Numbers: 445430-58-0 , 547757-23-3
| 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) | 1.33 | 4.58 | -50.15 | 4 | 5 | 1 | 70 | 256.333 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 1.33 | 5.07 | -92.92 | 5 | 5 | 2 | 71 | 257.341 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | I¦ÊB/IKK | Selleck Chemicals |
| 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 | 4000 | 0.40 | Binding ≤ 10μM |
| IKKB-1-E | Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 300 | 0.48 | Binding ≤ 10μM |
| IKKB-1-E | Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.40 | Functional ≤ 10μM |
| Z100081-1-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other | Other | 800 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| IKKB_HUMAN | O14920 | Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human | 150 | 0.50 | Binding ≤ 1μM |
| IKKA_HUMAN | O15111 | Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human | 4000 | 0.40 | Binding ≤ 10μM |
| IKKB_HUMAN | O14920 | Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human | 150 | 0.50 | Binding ≤ 10μM |
| IKKB_HUMAN | O14920 | Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human | 4000 | 0.40 | Functional ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 1000 | 0.44 | Functional ≤ 10μM |
| 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 |
