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Analogs

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Popular Name: (3R)-3-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin- (3R)-3-[[5-[(4-fluorophenyl)meth…

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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) 4.41 9.89 -13.22 1 4 0 55 385.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin- (3S)-3-[[5-[(4-fluorophenyl)meth…

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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) 4.41 9.89 -13.81 1 4 0 55 385.489 4 ↓

Analogs

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Popular Name: (3S)-3-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (3S)-3-[[4-benzyl-5-(4-pyridyl)-…

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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 10.29 -13.58 1 6 0 76 427.533 5 ↓
Ref Reference (pH 7) 4.10 12.47 -16.48 1 6 0 73 427.533 5 ↓

Analogs

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Popular Name: (3R)-3-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (3R)-3-[[4-benzyl-5-(4-pyridyl)-…

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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 10.28 -13.56 1 6 0 76 427.533 5 ↓
Ref Reference (pH 7) 4.10 12.46 -16.91 1 6 0 73 427.533 5 ↓

Analogs

20721998
20721998
20731033
20731033

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Popular Name: (3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2 (3S)-3-[1-(2,3-dihydro-1,4-benzo…

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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) 2.53 7.34 -16.32 1 8 0 91 395.444 3 ↓

Analogs

20721998
20721998
20731033
20731033

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2 (3R)-3-[1-(2,3-dihydro-1,4-benzo…

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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) 2.53 7.33 -17.5 1 8 0 91 395.444 3 ↓

Parameters Provided:

ring.id = 12172
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 = 12172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12172&filter.purchasability=annotated

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