UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 3.09 8.87 -8.96 0 6 0 75 375.494 6 ↓

Analogs

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Popular Name: (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholino-1,4-dihydropyrano[4,5-d]pyridin-6-yl)sulfanyl]-2-phenyl-a (2R)-2-[(5-cyano-3,3-dimethyl-8-…

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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) 3.12 9.38 -55.38 0 7 -1 99 438.529 5 ↓

Analogs

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Popular Name: (2S)-2-[(5-cyano-3,3-dimethyl-8-morpholino-1,4-dihydropyrano[4,5-d]pyridin-6-yl)sulfanyl]-2-phenyl-a (2S)-2-[(5-cyano-3,3-dimethyl-8-…

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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) 3.12 9.24 -54.78 0 7 -1 99 438.529 5 ↓

Analogs

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Popular Name: BRD-K45274525-001-01-7 BRD-K45274525-001-01-7

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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) 3.08 9.38 -38.52 2 6 1 76 369.489 7 ↓
Hi High (pH 8-9.5) 3.08 7.23 -5.91 1 6 0 74 368.481 7 ↓

Analogs

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Popular Name: 8-ethyl-3,3-dimethyl-6-piperazin-1-yl-1,4-dihydropyrano[4,5-d]pyridine-5-carbonitrile 8-ethyl-3,3-dimethyl-6-piperazin…

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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) 1.82 5.67 -44.25 2 5 1 66 301.414 2 ↓
Hi High (pH 8-9.5) 1.82 4.26 -6.72 1 5 0 61 300.406 2 ↓

Analogs

34791242
34791242

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Popular Name: 2-[(5-cyano-3,3-dimethyl-8-morpholino-1,4-dihydropyrano[4,5-d]pyridin-6-yl)sulfanyl]-N-(2-naphthyl)a 2-[(5-cyano-3,3-dimethyl-8-morph…

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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) 4.28 10.06 -15.03 1 7 0 87 488.613 5 ↓

Analogs

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Popular Name: N-benzyl-2-[(5-cyano-3,3-dimethyl-8-piperazin-1-yl-1,4-dihydropyrano[4,5-d]pyridin-6-yl)sulfanyl]ace N-benzyl-2-[(5-cyano-3,3-dimethy…

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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) 2.25 8.01 -63.53 3 7 1 95 452.604 6 ↓
Hi High (pH 8-9.5) 2.25 6.6 -11.97 2 7 0 90 451.596 6 ↓

Analogs

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Popular Name: 6-benzylsulfanyl-3,3-dimethyl-8-piperazin-1-yl-1,4-dihydropyrano[4,5-d]pyridine-5-carbonitrile 6-benzylsulfanyl-3,3-dimethyl-8-…

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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) 3.34 9.68 -52.71 2 5 1 66 395.552 4 ↓
Hi High (pH 8-9.5) 3.34 8.27 -6.48 1 5 0 61 394.544 4 ↓

Analogs

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Popular Name: 2-[(5-cyano-3,3-dimethyl-8-piperazin-1-yl-1,4-dihydropyrano[4,5-d]pyridin-6-yl)sulfanyl]-N-(3-methox 2-[(5-cyano-3,3-dimethyl-8-piper…

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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) 2.58 7.23 -67.02 3 8 1 104 468.603 6 ↓
Hi High (pH 8-9.5) 2.58 5.82 -14.15 2 8 0 100 467.595 6 ↓

Analogs

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Popular Name: 8-benzyl-6-[2-(4-chlorophenyl)-2-oxo-ethoxy]-3,3-dimethyl-1,4-dihydropyrano[4,5-d]pyridine-5-carboni 8-benzyl-6-[2-(4-chlorophenyl)-2…

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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) 5.71 12.16 -14.3 0 5 0 72 446.934 6 ↓
Lo Low (pH 4.5-6) 5.71 12.86 -55.35 1 5 1 73 447.942 6 ↓

Analogs

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Popular Name: 8-(3-furyl)-3,3-dimethyl-6-phenacyloxy-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile 8-(3-furyl)-3,3-dimethyl-6-phena…

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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) 3.45 9.04 -15.08 0 6 0 85 388.423 5 ↓

Analogs

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Popular Name: 6-[2-(4-chlorophenyl)-2-oxo-ethoxy]-8-(3-furyl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carb 6-[2-(4-chlorophenyl)-2-oxo-etho…

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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) 4.13 9.55 -14.21 0 6 0 85 422.868 5 ↓

Parameters Provided:

ring.id = 59532
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 = 59532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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