| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 16 | Yes |
Popular Name: 3-Amino-5-(4-fluorophenyl)thiophene-2-carboxamide 3-Amino-5-(4-fluorophenyl)thioph…
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CAS Numbers: 354813-00-6 , [354813-00-6]
| 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) | 2.15 | -3.32 | -7.82 | 4 | 3 | 0 | 69 | 236.271 | 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 | 5000 | 0.46 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7000 | 0.45 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4000 | 0.47 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2000 | 0.50 | 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 | 2600 | 0.49 | Binding ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 4000 | 0.47 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 7000 | 0.45 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2000 | 0.50 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of NF-kappaB in B cells | |
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| 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 | |
| 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.