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Popular Name: 4-[[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidyl]amino]-6-chloro-1-(2-pyridylmethyl)quinolin-2-one 4-[[1-(1,3-benzodioxol-5-ylmethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.24 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 550 0.24 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 1.2 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 550 0.24 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 1.2 0.35 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 20 0.30 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) 5.22 12.09 -58.76 2 7 1 70 504.01 6 ↓
Lo Low (pH 4.5-6) 5.22 12.76 -94.27 3 7 2 71 505.018 6 ↓

Parameters Provided:

ring.id = 61942
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 = 61942 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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