UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[4-methyl-2-(4-methylpiperazin-1-yl)-6-quinolyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide N-[4-methyl-2-(4-methylpiperazin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 36 0.31 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_MOUSE Q8JZL2 Melanin-concentrating Hormone Receptor 1, Mouse 36 0.31 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 2.3 0.36 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 2.3 0.36 Binding ≤ 10μM
MCHR1_MOUSE Q8JZL2 Melanin-concentrating Hormone Receptor 1, Mouse 36 0.31 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 25 0.31 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) 4.76 7.92 -37.54 2 7 1 68 475.491 7 ↓
Mid Mid (pH 6-8) 4.76 10.13 -51.06 2 7 1 68 475.491 7 ↓
Mid Mid (pH 6-8) 4.76 7.66 -19.58 1 7 0 67 474.483 7 ↓

Analogs

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Popular Name: 2-(2,4-dichlorophenoxy)-N-(4-methyl-2-piperazin-1-yl-6-quinolyl)acetamide 2-(2,4-dichlorophenoxy)-N-(4-met…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.27 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
MCHR2-1-E Melanin-concentrating Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 16 0.36 Binding ≤ 1μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 3.7 0.39 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 16 0.36 Binding ≤ 10μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 3.7 0.39 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 2000 0.27 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 74 0.33 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) 4.48 9.1 -58.99 3 6 1 71 446.358 5 ↓
Hi High (pH 8-9.5) 4.48 7.68 -23.03 2 6 0 66 445.35 5 ↓

Parameters Provided:

ring.id = 150696
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 = 150696 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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