UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35016719
35016719

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Popular Name: 3-(2-thienyl)propyl 3-(2-thienyl)propyl

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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) 2.46 7.77 -33.16 1 4 -1 57 327.426 6 ↓
Mid Mid (pH 6-8) 3.21 8.87 -10.91 2 4 0 50 328.434 7 ↓

Analogs

35016717
35016717

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Popular Name: 3-(2-thienyl)propyl 3-(2-thienyl)propyl

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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) 2.46 7.77 -33.18 1 4 -1 57 327.426 6 ↓
Mid Mid (pH 6-8) 3.21 8.87 -10.79 2 4 0 50 328.434 7 ↓

Analogs

35016737
35016737

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Popular Name: 3-(2-thienyl)propyl 3-(2-thienyl)propyl

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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) 2.02 7.07 -33.38 1 4 -1 57 313.399 6 ↓
Mid Mid (pH 6-8) 2.39 8.38 -12.38 2 4 0 50 314.407 7 ↓

Analogs

35016735
35016735

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Popular Name: 3-(2-thienyl)propyl 3-(2-thienyl)propyl

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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) 2.02 7.06 -33.45 1 4 -1 57 313.399 6 ↓
Mid Mid (pH 6-8) 2.39 8.36 -12.39 2 4 0 50 314.407 7 ↓

Analogs

35016933
35016933
35016936
35016936
35016938
35016938

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Popular Name: [(1S)-1-methyl-3-(2-thienyl)propyl] [(1S)-1-methyl-3-(2-thienyl)propyl]

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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) 2.83 8.42 -33.32 1 4 -1 57 341.453 6 ↓
Mid Mid (pH 6-8) 3.58 9.5 -10.39 2 4 0 50 342.461 7 ↓

Analogs

35016936
35016936
35016938
35016938
35016931
35016931

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Popular Name: [(1S)-1-methyl-3-(2-thienyl)propyl] [(1S)-1-methyl-3-(2-thienyl)propyl]

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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) 2.83 8.49 -33.36 1 4 -1 57 341.453 6 ↓
Mid Mid (pH 6-8) 3.58 9.56 -10.42 2 4 0 50 342.461 7 ↓

Analogs

35016938
35016938
35016931
35016931
35016933
35016933

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Popular Name: [(1R)-1-methyl-3-(2-thienyl)propyl] [(1R)-1-methyl-3-(2-thienyl)propyl]

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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) 2.83 8.49 -33.84 1 4 -1 57 341.453 6 ↓
Mid Mid (pH 6-8) 3.58 9.56 -10.52 2 4 0 50 342.461 7 ↓

Analogs

35016931
35016931
35016933
35016933
35016936
35016936

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Popular Name: [(1R)-1-methyl-3-(2-thienyl)propyl] [(1R)-1-methyl-3-(2-thienyl)propyl]

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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) 2.83 8.42 -33.81 1 4 -1 57 341.453 6 ↓
Mid Mid (pH 6-8) 3.58 9.5 -10.53 2 4 0 50 342.461 7 ↓

Analogs

35017089
35017089

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Popular Name: 3-(2-thienyl)propyl 3-(2-thienyl)propyl

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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) 2.24 8.6 -37.74 1 6 -1 83 367.472 8 ↓
Mid Mid (pH 6-8) 2.99 9.69 -13.81 2 6 0 77 368.48 9 ↓

Analogs

35017087
35017087

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Popular Name: 3-(2-thienyl)propyl 3-(2-thienyl)propyl

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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) 2.24 8.6 -37.98 1 6 -1 83 367.472 8 ↓
Mid Mid (pH 6-8) 2.99 9.69 -14.15 2 6 0 77 368.48 9 ↓

Parameters Provided:

ring.id = 14790
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 = 14790 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14790&filter.purchasability=annotated

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