In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
June 25th, 2008 | 32 | No |
Popular Name: (E)-6-[3-[(N'-cyano-N-cyclohexyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N'-cyano-N-cyclohexyl…
None
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) | 4.26 | 17.83 | -51.17 | 2 | 7 | -1 | 113 | 430.532 | 10 | ↓ |
Lo Low (pH 4.5-6) | 4.26 | 18.15 | -70.51 | 3 | 7 | 0 | 114 | 431.54 | 10 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.37 | Binding ≤ 10μM |
TA2R-1-E | Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 47 | 0.32 | Functional ≤ 10μM |
Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 5800 | 0.23 | Functional ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 3 | 0.37 | Binding ≤ 1μM |
THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 3 | 0.37 | Binding ≤ 10μM |
Z50587 | Z50587 | Homo Sapiens | 5800 | 0.23 | Functional ≤ 10μM |
TA2R_HUMAN | P21731 | Thromboxane A2 Receptor, Human | 47 | 0.32 | Functional ≤ 10μM |
Description | Species |
---|---|
Eicosanoids | |
G alpha (12/13) signalling events | |
G alpha (q) signalling events | |
Prostanoid ligand receptors | |
Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
Thromboxane signalling through TP receptor |
No pre-computed analogs available. Try a structural similarity search.