UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-amino-5-methyl-2-thienyl)-[4-(3-thienylmethyl)piperazin-1-yl]methanone (4-amino-5-methyl-2-thienyl)-[4-…

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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) 1.79 4.2 -8.6 2 4 0 50 321.471 3 ↓
Mid Mid (pH 6-8) 1.79 6.41 -47.09 3 4 1 51 322.479 3 ↓
Lo Low (pH 4.5-6) 1.79 6.21 -99.37 4 4 2 52 323.487 3 ↓

Analogs

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Popular Name: (3-amino-2-thienyl)-[4-(3-thienylmethyl)piperazin-1-yl]methanone (3-amino-2-thienyl)-[4-(3-thieny…

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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) 1.56 3.53 -8.92 2 4 0 50 307.444 3 ↓
Mid Mid (pH 6-8) 1.56 5.73 -44.6 3 4 1 51 308.452 3 ↓
Lo Low (pH 4.5-6) 1.56 5.57 -95.59 4 4 2 52 309.46 3 ↓

Analogs

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Popular Name: 2-thienyl-[4-(3-thienylmethyl)piperazin-1-yl]methanone 2-thienyl-[4-(3-thienylmethyl)pi…

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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) 2.15 5.53 -8.21 0 3 0 24 292.429 3 ↓
Mid Mid (pH 6-8) 2.15 7.75 -47.2 1 3 1 25 293.437 3 ↓

Analogs

53120323
53120323

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Popular Name: (4-methyl-2-thienyl)-[4-(3-thienylmethyl)piperazin-1-yl]methanone (4-methyl-2-thienyl)-[4-(3-thien…

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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 6.13 -9.08 0 3 0 24 306.456 3 ↓
Mid Mid (pH 6-8) 2.53 8.35 -49.15 1 3 1 25 307.464 3 ↓

Analogs

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Popular Name: (5-chloro-2-thienyl)-[4-(3-thienylmethyl)piperazin-1-yl]methanone (5-chloro-2-thienyl)-[4-(3-thien…

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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) 2.96 6.17 -6.42 0 3 0 24 326.874 3 ↓
Mid Mid (pH 6-8) 2.96 8.38 -47.39 1 3 1 25 327.882 3 ↓

Parameters Provided:

ring.id = 16801
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 = 16801 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16801&filter.purchasability=annotated

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