UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-[2-(2-dimethylaminoethyl-methyl-amino)-4-methyl-6-quinolyl]acetamide 2-(2,4-dichlorophenoxy)-N-[2-(2-…

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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 9 0.36 Binding ≤ 10μM
MCHR2-1-E Melanin-concentrating Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 5.9 0.37 Binding ≤ 1μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 4.5 0.38 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 5.9 0.37 Binding ≤ 10μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 4.5 0.38 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 66 0.32 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 13.08 -103.42 3 6 2 60 463.409 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-[4-methyl-2-(methyl-(2-methylaminoethyl)amino)-6-quinolyl]acetamide 2-(2,4-dichlorophenoxy)-N-[4-met…

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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 770 0.29 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
MCHR2-1-E Melanin-concentrating Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 6.1 0.38 Binding ≤ 1μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 6.8 0.38 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 770 0.29 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 6.1 0.38 Binding ≤ 10μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 6.8 0.38 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 770 0.29 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 28 0.35 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) 4.97 11.01 -108 4 6 2 72 449.382 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3-dimethylaminopropylamino)-4-methyl-6-quinolyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide N-[2-(3-dimethylaminopropylamino…

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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 4000 0.22 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
MCHR2-1-E Melanin-concentrating Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 2.7 0.35 Binding ≤ 1μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 7.1 0.34 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 2.7 0.35 Binding ≤ 10μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 7.1 0.34 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 4000 0.22 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 16 0.32 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) 4.93 10.58 -93.2 4 7 2 78 478.515 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-[2-(2-dimethylaminoethoxy)-4-methyl-6-quinolyl]acetamide 2-(2,4-dichlorophenoxy)-N-[2-(2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2600 0.26 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 85 0.33 Binding ≤ 10μM
MCHR2-1-E Melanin-concentrating Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1480 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 0.25 0.45 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.25 0.45 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 0.25 0.45 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 7.5 0.38 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.3 0.41 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3.5 0.39 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 0.87 0.42 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 180 0.31 Binding ≤ 1μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 8.7 0.38 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.7 0.41 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 4.5 0.39 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 0.2 0.45 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.61 0.43 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 0.25 0.45 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.25 0.45 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 0.25 0.45 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 7.5 0.38 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.3 0.41 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3.5 0.39 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 0.87 0.42 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 180 0.31 Binding ≤ 10μM
MCHR2_HUMAN Q969V1 Melanin-concentrating Hormone Receptor 2, Human 8.7 0.38 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.7 0.41 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 4.5 0.39 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 0.2 0.45 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.61 0.43 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 2500 0.26 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 1480 0.27 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) 5.17 9.94 -46.35 2 6 1 65 449.358 8 ↓
Lo Low (pH 4.5-6) 5.17 10.65 -99.65 3 6 2 66 450.366 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-[2-(2-hydroxyethyl-methyl-amino)-4-methyl-6-quinolyl]acetamide 2-(2,4-dichlorophenoxy)-N-[2-(2-…

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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 5900 0.25 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 43 0.36 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 2.1 0.42 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 2.1 0.42 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 5900 0.25 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 11 0.38 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) 4.55 8.53 -36.51 3 6 1 76 435.331 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-2-quinolyl]-methyl-amino]ethyl 2-[[6-[[2-(2,4-dichlorophenoxy)a…

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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 29 0.33 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 2.3 0.38 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 2.3 0.38 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 14 0.34 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) 5.26 12.74 -40.56 2 7 1 82 477.368 9 ↓

Parameters Provided:

ring.id = 150711
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 = 150711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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