UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]phthalazin-1-amine 4-methyl-N-[(4R)-4,5,6,7-tetrahy…

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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) 3.93 9.38 -25.34 2 3 1 39 296.419 2 ↓
Mid Mid (pH 6-8) 3.93 9.32 -11.74 1 3 0 38 295.411 2 ↓

Analogs

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Popular Name: 4-methyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]phthalazin-1-amine 4-methyl-N-[(4S)-4,5,6,7-tetrahy…

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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) 3.93 8.96 -25.13 2 3 1 39 296.419 2 ↓
Mid Mid (pH 6-8) 3.93 8.88 -11.83 1 3 0 38 295.411 2 ↓

Analogs

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Popular Name: N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]phthalazin-1-amine N-[(4R)-4,5,6,7-tetrahydrobenzot…

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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) 3.29 8.89 -26.33 2 3 1 39 282.392 2 ↓
Mid Mid (pH 6-8) 3.29 8.83 -10.89 1 3 0 38 281.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]phthalazin-1-amine N-[(4S)-4,5,6,7-tetrahydrobenzot…

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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) 3.29 8.46 -26.13 2 3 1 39 282.392 2 ↓
Mid Mid (pH 6-8) 3.29 8.4 -11.03 1 3 0 38 281.384 2 ↓

Analogs

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Popular Name: 4-chloro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]phthalazin-1-amine 4-chloro-N-[(4R)-4,5,6,7-tetrahy…

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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) 4.51 9.18 -11.17 1 3 0 38 315.829 2 ↓
Mid Mid (pH 6-8) 4.51 9.23 -26.74 2 3 1 39 316.837 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]phthalazin-1-amine 4-chloro-N-[(4S)-4,5,6,7-tetrahy…

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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) 4.51 8.74 -11.14 1 3 0 38 315.829 2 ↓
Mid Mid (pH 6-8) 4.51 8.81 -26.48 2 3 1 39 316.837 2 ↓

Parameters Provided:

ring.id = 212000
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 = 212000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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