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Popular Name: 5-[[[3-[(N-tert-butyl-N'-cyano-carbamimidoyl)amino]phenyl]-(3-pyridyl)methylene]amino]oxypentanoic 5-[[[3-[(N-tert-butyl-N'-cyano-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.28 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5200 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 230 0.29 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 230 0.29 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 5200 0.23 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 310 0.28 Functional ≤ 10μM

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) 2.94 15.51 -49.78 2 9 -1 135 435.508 12 ↓
Lo Low (pH 4.5-6) 2.94 13.54 -12.13 3 9 0 132 436.516 12 ↓

Parameters Provided:

ring.id = 227987
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 227987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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