UCSF
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Analogs

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Popular Name: N-[5-[[[4-(dimethylamino)-1-naphthyl]-(2-morpholinoethyl)-dioxo-BLAHyl]methyl]-2-methoxy-phenyl]acet N-[5-[[[4-(dimethylamino)-1-naph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 21 0.23 Binding ≤ 1μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 21 0.23 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) 3.15 9.82 -16.58 1 11 0 98 640.785 9 ↓
Lo Low (pH 4.5-6) 3.15 13.7 -171.37 4 11 3 101 643.809 9 ↓
Lo Low (pH 4.5-6) 3.15 13.63 -102.4 3 11 2 100 642.801 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[[[4-(dimethylamino)-1-naphthyl]-(2-morpholinoethyl)-dioxo-BLAHyl]methyl]-2-methoxy-phenyl]acet N-[5-[[[4-(dimethylamino)-1-naph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GNRHR-1-E Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 21 0.23 Binding ≤ 1μM
GNRHR_HUMAN P30968 Gonadotropin-releasing Hormone Receptor, Human 21 0.23 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) 3.15 9.56 -15.41 1 11 0 98 640.785 9 ↓
Lo Low (pH 4.5-6) 3.15 14.1 -170.48 4 11 3 101 643.809 9 ↓
Lo Low (pH 4.5-6) 3.15 14.04 -108.21 3 11 2 100 642.801 9 ↓

Parameters Provided:

ring.id = 89423
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 = 89423 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89423&filter.purchasability=annotated

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