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Analogs

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Popular Name: 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-benzothiopheno[3,2-e]pyridin-2-one 4-hydroxy-3-phenyl-5,6,7,8-tetra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 4300 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 4300 0.36 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) 4.28 6.03 -52.22 1 3 -1 56 296.371 1 ↓

Analogs

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Popular Name: 4-hydroxy-3-(2-thienyl)-5,6,7,8-tetrahydro-1H-benzothiopheno[3,2-e]pyridin-2-one 4-hydroxy-3-(2-thienyl)-5,6,7,8-…

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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) 4.06 5.16 -51.18 1 3 -1 56 302.4 1 ↓

Analogs

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Popular Name: 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-benzothiopheno[3,2-e]pyridin-2-one 4-hydroxy-3-(3-phenoxyphenyl)-5,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 392 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 392 0.32 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 392 0.32 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) 6.01 8.98 -56.12 1 4 -1 65 388.468 3 ↓

Analogs

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Popular Name: (3S)-4-hydroxy-2-oxo-N-(p-tolyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-carboxamide (3S)-4-hydroxy-2-oxo-N-(p-tolyl)…

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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) 3.82 7.72 -57.71 2 5 -1 85 353.423 2 ↓

Analogs

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Popular Name: (3S)-N-(3-ethylphenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-carboxa (3S)-N-(3-ethylphenyl)-4-hydroxy…

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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) 4.26 8.48 -57.49 2 5 -1 85 367.45 3 ↓

Analogs

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Popular Name: (3S)-N-(4-ethylphenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-carboxa (3S)-N-(4-ethylphenyl)-4-hydroxy…

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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) 4.29 8.48 -57.5 2 5 -1 85 367.45 3 ↓

Analogs

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Popular Name: (3S,7R)-4-hydroxy-7-methyl-2-oxo-N-phenyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-carb (3S,7R)-4-hydroxy-7-methyl-2-oxo…

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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) 3.85 7.54 -57.18 2 5 -1 85 353.423 2 ↓

Analogs

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Popular Name: (3S,7S)-4-hydroxy-7-methyl-2-oxo-N-phenyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-carb (3S,7S)-4-hydroxy-7-methyl-2-oxo…

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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) 3.85 7.54 -57.19 2 5 -1 85 353.423 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.40 9.34 -55.06 2 7 -1 111 425.486 5 ↓

Analogs

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Popular Name: (3S,7R)-4-hydroxy-7-methyl-N-(m-tolyl)-2-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-c (3S,7R)-4-hydroxy-7-methyl-N-(m-…

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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) 4.27 8.33 -57.22 2 5 -1 85 367.45 2 ↓

Analogs

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Popular Name: (3S,7S)-4-hydroxy-7-methyl-N-(m-tolyl)-2-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-c (3S,7S)-4-hydroxy-7-methyl-N-(m-…

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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) 4.27 8.33 -57.27 2 5 -1 85 367.45 2 ↓

Analogs

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Popular Name: (3S,7R)-4-hydroxy-7-methyl-2-oxo-N-(p-tolyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-c (3S,7R)-4-hydroxy-7-methyl-2-oxo…

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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) 4.30 8.33 -57.12 2 5 -1 85 367.45 2 ↓

Analogs

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Popular Name: (3S,7S)-4-hydroxy-7-methyl-2-oxo-N-(p-tolyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-b]pyridine-3-c (3S,7S)-4-hydroxy-7-methyl-2-oxo…

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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) 4.30 8.33 -57.21 2 5 -1 85 367.45 2 ↓

Parameters Provided:

ring.id = 224578
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 = 224578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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