UCSF
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Analogs

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Popular Name: N-[3-cyano-4-[3-[[(3S)-3-(diethylamino)pentanoyl]amino]phenyl]-6-(4-fluoro-2-hydroxy-phenyl)-2-pyrid N-[3-cyano-4-[3-[[(3S)-3-(diethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KISSR-1-E Metastin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KISSR_HUMAN Q969F8 Metastin Receptor, Human 22 0.26 Binding ≤ 1μM
KISSR_HUMAN Q969F8 Metastin Receptor, Human 22 0.26 Binding ≤ 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) 6.67 13.79 -46.52 4 9 1 133 570.645 11 ↓

Analogs

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Popular Name: N-[3-cyano-4-[3-[[(3R)-3-(diethylamino)pentanoyl]amino]phenyl]-6-(4-fluoro-2-hydroxy-phenyl)-2-pyrid N-[3-cyano-4-[3-[[(3R)-3-(diethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KISSR-1-E Metastin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KISSR_HUMAN Q969F8 Metastin Receptor, Human 22 0.26 Binding ≤ 1μM
KISSR_HUMAN Q969F8 Metastin Receptor, Human 22 0.26 Binding ≤ 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) 6.67 13.86 -45.29 4 9 1 133 570.645 11 ↓

Analogs

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Popular Name: N-[3-cyano-4-[3-[2-dimethylaminoethyl(methyl)amino]phenyl]-6-(4-fluoro-2-hydroxy-phenyl)-2-pyridyl]f N-[3-cyano-4-[3-[2-dimethylamino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KISSR-1-E Metastin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KISSR_HUMAN Q969F8 Metastin Receptor, Human 30 0.28 Binding ≤ 1μM
KISSR_HUMAN Q969F8 Metastin Receptor, Human 30 0.28 Binding ≤ 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) 4.49 13.23 -51.1 3 8 1 107 500.554 8 ↓
Hi High (pH 8-9.5) 4.49 10.75 -12.15 2 8 0 106 499.546 8 ↓

Analogs

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Popular Name: N-[4-[3-[(2-aminoacetyl)amino]phenyl]-3-cyano-6-(4-fluoro-2-hydroxy-phenyl)-2-pyridyl]furan-2-carbox N-[4-[3-[(2-aminoacetyl)amino]ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KISSR-1-E Metastin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KISSR_HUMAN Q969F8 Metastin Receptor, Human 4.1 0.34 Binding ≤ 1μM
KISSR_HUMAN Q969F8 Metastin Receptor, Human 4.1 0.34 Binding ≤ 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) 2.71 6.99 -61.73 6 9 1 156 472.456 6 ↓
Hi High (pH 8-9.5) 2.71 6.6 -17.76 5 9 0 154 471.448 6 ↓

Parameters Provided:

ring.id = 39033
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 = 39033 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39033&filter.purchasability=annotated

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