UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-4-methyl-6-quinolyl]-2-[4-(trifluoromethoxy)phenoxy] N-[2-[[(2R)-1-ethylpyrrolidin-2-…

Find On: PubMed — Wikipedia — Google

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 4700 0.21 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 109 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 21 0.30 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 21 0.30 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 4700 0.21 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 109 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) 5.42 11.28 -49.91 3 7 1 77 503.545 10 ↓
Hi High (pH 8-9.5) 5.42 8.98 -19.14 2 7 0 76 502.537 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-4-methyl-6-quinolyl]-2-[4-(trifluoromethoxy)phenoxy] N-[2-[[(2S)-1-ethylpyrrolidin-2-…

Find On: PubMed — Wikipedia — Google

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 4700 0.21 Binding ≤ 10μM
MCHR1-2-E Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 109 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 21 0.30 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 21 0.30 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 4700 0.21 Binding ≤ 10μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 109 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) 5.42 10.8 -51.65 3 7 1 77 503.545 10 ↓
Hi High (pH 8-9.5) 5.42 8.43 -17.14 2 7 0 76 502.537 10 ↓

Parameters Provided:

ring.id = 150716
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 = 150716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150716&filter.purchasability=annotated

Embed Link to Results