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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

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Popular Name: 4-benzyloxy-1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]pyridin-2-one 4-benzyloxy-1-[1-[2-[(3S)-3-hydr…

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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 9000 0.22 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 7700 0.22 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 4.7 0.36 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 9000 0.22 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 4.7 0.36 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 7700 0.22 ADME/T ≤ 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) 2.99 9.96 -51.53 2 7 1 74 431.516 7 ↓
Hi High (pH 8-9.5) 2.99 7.45 -15.91 1 7 0 73 430.508 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-benzyloxy-1-[1-[2-[(3S)-3-methoxypyrrolidin-1-yl]ethyl]indazol-5-yl]pyridin-2-one 4-benzyloxy-1-[1-[2-[(3S)-3-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1800 0.24 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 9.4 0.34 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1800 0.24 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 9.4 0.34 Binding ≤ 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) 3.60 12.31 -51.57 1 7 1 63 445.543 8 ↓
Mid Mid (pH 6-8) 3.60 9.83 -15.1 0 7 0 62 444.535 8 ↓

Parameters Provided:

ring.id = 366684
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 = 366684 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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