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Analogs

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Popular Name: (7S)-2-[[ethyl(oxo)BLAHyl]methyl]-1'-methyl-spiro[6,8-dihydrocyclopenta[g]quinoline-7,5'-imidazolidi (7S)-2-[[ethyl(oxo)BLAHyl]methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CALRL-1-E Calcitonin Gene-related Peptide Type 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
CALRL-1-E Calcitonin Gene-related Peptide Type 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 1.3 0.35 Binding ≤ 1μM
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 1.3 0.35 Binding ≤ 10μM
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 44 0.29 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) 2.55 8.37 -16.55 2 8 0 95 481.556 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[[ethyl(oxo)BLAHyl]methyl]-1'-methyl-spiro[6,8-dihydrocyclopenta[g]quinoline-7,5'-imidazolidi (7S)-2-[[ethyl(oxo)BLAHyl]methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CALRL-1-E Calcitonin Gene-related Peptide Type 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
CALRL-1-E Calcitonin Gene-related Peptide Type 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 1.3 0.35 Binding ≤ 1μM
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 1.3 0.35 Binding ≤ 10μM
CALRL_HUMAN Q16602 Calcitonin Gene-related Peptide Type 1 Receptor, Human 44 0.29 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) 2.55 8.39 -16.07 2 8 0 95 481.556 3 ↓

Parameters Provided:

ring.id = 543597
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 = 543597 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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