UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13008298
13008298
7201894
7201894
7201895
7201895

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Popular Name: (2R)-2-[(2-cyclopropylquinazolin-4-yl)sulfanylmethyl]pentanedinitrile (2R)-2-[(2-cyclopropylquinazolin…

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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) 2.60 10.51 -18.65 0 4 0 73 308.41 6 ↓

Analogs

13008297
13008297
7201894
7201894
7201895
7201895

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Popular Name: (2S)-2-[(2-cyclopropylquinazolin-4-yl)sulfanylmethyl]pentanedinitrile (2S)-2-[(2-cyclopropylquinazolin…

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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) 2.60 10.51 -18.7 0 4 0 73 308.41 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-cyclopropylquinazolin-4-yl)-(2-methoxyethyl)amino]propanoic 3-[(2-cyclopropylquinazolin-4-yl…

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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) 1.72 9.99 -39.08 1 6 0 80 315.373 8 ↓
Mid Mid (pH 6-8) 1.72 9.91 -47.81 1 6 0 80 315.373 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(7-chloro-2-cyclopropyl-quinazolin-4-yl)-(2-methoxyethyl)amino]propanoic 3-[(7-chloro-2-cyclopropyl-quina…

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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) 2.37 10.08 -46.58 0 6 -1 78 348.81 8 ↓
Lo Low (pH 4.5-6) 2.37 10.41 -45.74 1 6 0 80 349.818 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(7-chloro-2-cyclopropyl-quinazolin-4-yl)amino]propanoic 3-[(7-chloro-2-cyclopropyl-quina…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.14 8.37 -46.42 1 5 -1 78 290.73 5 ↓
Lo Low (pH 4.5-6) 2.14 8.69 -46.22 2 5 0 79 291.738 5 ↓

Parameters Provided:

ring.id = 108738
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 = 108738 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=108738&filter.purchasability=annotated

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