UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)-3-isoxazolidin-2-yl-propanamide N-(5,6,7,8,9,10-hexahydrocyclohe…

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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) 3.09 -4.52 -9.29 2 5 0 57 341.455 5 ↓

Analogs

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Popular Name: 2-pyrrolidin-1-ylsulfonyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole 2-pyrrolidin-1-ylsulfonyl-5,6,7,…

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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) 3.53 6.53 -12.28 1 4 0 53 318.442 2 ↓

Analogs

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Popular Name: N-cyclopropyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide N-cyclopropyl-5,6,7,8,9,10-hexah…

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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) 3.25 5.27 -13.05 2 4 0 62 304.415 3 ↓

Analogs

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Popular Name: 2-(1-piperidylsulfonyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole 2-(1-piperidylsulfonyl)-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) 4.04 7.39 -11.29 1 4 0 53 332.469 2 ↓

Analogs

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Popular Name: N-(2-pyridylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxamide N-(2-pyridylmethyl)-5,6,7,8,9,10…

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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) 3.21 7.84 -10.53 2 4 0 58 319.408 3 ↓
Lo Low (pH 4.5-6) 3.21 8.11 -39.54 3 4 1 59 320.416 3 ↓

Analogs

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Popular Name: N-[3-(diethylcarbamoyl)phenyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxamide N-[3-(diethylcarbamoyl)phenyl]-5…

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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) 4.38 11.23 -21.68 2 5 0 65 403.526 5 ↓

Analogs

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Popular Name: N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-yl)-4-(1,2,4-triazol-1-yl)butanamide N-(5,6,7,8,9,10-hexahydrocyclohe…

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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) 2.68 10.31 -19.73 2 6 0 76 337.427 5 ↓

Parameters Provided:

ring.id = 49067
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 = 49067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=49067&filter.purchasability=annotated

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