UCSF
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Analogs

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Popular Name: N-[(2R)-4-methoxy-2,3-dihydro-1H-phenalen-2-yl]butanamide N-[(2R)-4-methoxy-2,3-dihydro-1H…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 10 0.53 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 10 0.53 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 10 0.53 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 10 0.53 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 10 0.53 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 10 0.53 Binding ≤ 10μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.1 0.67 Functional ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.1 0.67 Functional ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.1 0.67 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) 3.81 7.75 -11 1 3 0 38 283.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-4-methoxy-2,3-dihydro-1H-phenalen-2-yl]butanamide N-[(2S)-4-methoxy-2,3-dihydro-1H…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 3.2 0.57 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 3.2 0.57 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 3.2 0.57 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 3.2 0.57 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 3.2 0.57 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 3.2 0.57 Binding ≤ 10μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.1 0.67 Functional ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.1 0.67 Functional ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.1 0.67 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) 3.81 7.75 -11.01 1 3 0 38 283.371 4 ↓

Parameters Provided:

ring.id = 227870
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 = 227870 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=227870&filter.purchasability=annotated

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