UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (R)-(5-bromo-2-thienyl)-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (R)-(5-bromo-2-thienyl)-(4,5,6,7…

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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) 4.81 7.5 -3.57 2 1 0 26 328.3 2 ↓
Mid Mid (pH 6-8) 4.81 7.84 -43.47 3 1 1 28 329.308 2 ↓

Analogs

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Popular Name: (S)-(5-bromo-2-thienyl)-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (S)-(5-bromo-2-thienyl)-(4,5,6,7…

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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) 4.81 7.5 -3.4 2 1 0 26 328.3 2 ↓
Mid Mid (pH 6-8) 4.81 7.84 -43.49 3 1 1 28 329.308 2 ↓

Analogs

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Popular Name: (1R)-1-(5-bromo-2-thienyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1R)-1-(5-bromo-2-thienyl)-N-met…

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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) 5.18 9.59 -37.95 2 1 1 17 343.335 3 ↓
Mid Mid (pH 6-8) 5.18 8.26 -3.6 1 1 0 12 342.327 3 ↓

Analogs

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Popular Name: (1S)-1-(5-bromo-2-thienyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1S)-1-(5-bromo-2-thienyl)-N-met…

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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) 5.18 9.6 -38.01 2 1 1 17 343.335 3 ↓
Mid Mid (pH 6-8) 5.18 8.27 -3.4 1 1 0 12 342.327 3 ↓

Analogs

35497921
35497921

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Popular Name: (1R)-1-(5-chloro-2-thienyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1R)-1-(5-chloro-2-thienyl)-N-me…

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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) 5.05 9.48 -37.81 2 1 1 17 298.884 3 ↓
Mid Mid (pH 6-8) 5.05 8.15 -3.56 1 1 0 12 297.876 3 ↓

Analogs

35497919
35497919

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Popular Name: (1S)-1-(5-chloro-2-thienyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1S)-1-(5-chloro-2-thienyl)-N-me…

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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) 5.05 9.49 -37.9 2 1 1 17 298.884 3 ↓
Mid Mid (pH 6-8) 5.05 8.16 -3.32 1 1 0 12 297.876 3 ↓

Parameters Provided:

ring.id = 12971
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 = 12971 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12971&filter.purchasability=annotated

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