| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 15 | Yes |
Popular Name: 3-amino-5-phenylthiophene-2-carboxamide 3-amino-5-phenylthiophene-2-carb…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 122375-70-6 , [122375-70-6]
| 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) | 1.99 | 2.12 | -7.58 | 4 | 3 | 0 | 69 | 218.281 | 2 | ↓ |
| 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 | 8000 | 0.48 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.49 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3500 | 0.51 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| IKKB_HUMAN | O14920 | Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human | 1100 | 0.56 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 5000 | 0.49 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 3500 | 0.51 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of NF-kappaB in B cells | |
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| 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 | |
| Methylation | |
| 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 | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| TAK1 activates NFkB by phosphorylation and activation of IKKs complex | |
| TRAF6 mediated NF-kB activation | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.