UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25759178
25759178

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Popular Name: N-(4-pyridylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-(4-pyridylmethyl)-2-pyrrol-1-y…

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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) 2.34 8.84 -10.21 1 4 0 47 355.488 4 ↓
Lo Low (pH 4.5-6) 2.34 9.3 -41.36 2 4 1 48 356.496 4 ↓

Analogs

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Popular Name: N-methoxy-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-methoxy-2-pyrrol-1-yl-5,7-dihy…

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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) 2.18 7.7 -12.11 1 4 0 43 294.401 3 ↓

Analogs

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Popular Name: N-[4-(cyclopropylcarbamoyl)phenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-[4-(cyclopropylcarbamoyl)pheny…

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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) 3.48 10.46 -12.88 2 5 0 63 423.563 5 ↓

Analogs

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Popular Name: N-methyl-N-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]amino]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[5, N-methyl-N-[2-oxo-2-[[4-(trifluo…

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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) 4.14 11.13 -14 1 6 0 64 495.548 7 ↓

Analogs

25154826
25154826

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Popular Name: N-(1-isopropylpyrazolo[4,5-e]pyridin-5-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[5,4-c]thiopyran-3-car N-(1-isopropylpyrazolo[4,5-e]pyr…

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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) 3.67 11.08 -12.07 1 6 0 65 423.567 4 ↓

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-N-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxami N-[(3-methoxyphenyl)methyl]-N-me…

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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) 3.43 11.81 -13.54 0 4 0 34 398.553 5 ↓

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamid N-[(2-fluorophenyl)methyl]-N-met…

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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) 3.51 12.46 -13.94 0 3 0 25 386.517 4 ↓

Analogs

8327772
8327772

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbox N-(1,3-benzodioxol-5-ylmethyl)-N…

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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 11.17 -14.77 0 5 0 44 412.536 4 ↓

Analogs

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Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbo N-[(2,4-dimethoxyphenyl)methyl]-…

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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) 3.44 12.44 -12.18 0 5 0 44 428.579 6 ↓

Analogs

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Popular Name: N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxam N-methyl-N-[2-(2-methylphenoxy)e…

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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) 4.08 13.92 -12.74 0 4 0 34 412.58 6 ↓

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) 3.17 15.05 -12.98 0 7 0 68 496.658 6 ↓
Lo Low (pH 4.5-6) 3.17 15.33 -41.8 1 7 1 69 497.666 6 ↓

Analogs

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Popular Name: N-(2-methyl-3-nitro-phenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-(2-methyl-3-nitro-phenyl)-2-py…

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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) 4.23 11.96 -10.21 1 6 0 80 399.497 4 ↓

Analogs

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Popular Name: cyclopropylmethyl cyclopropylmethyl

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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 10.22 -9.41 1 5 0 60 376.503 7 ↓

Analogs

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Popular Name: N-[2-(dimethylamino)-2-oxo-ethyl]-N-propyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-car N-[2-(dimethylamino)-2-oxo-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) 1.79 10.93 -14.89 0 5 0 46 391.562 6 ↓

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) 3.51 8.14 -7.67 1 5 0 69 371.867 5 ↓

Analogs

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Popular Name: N-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]thiopyran-2-yl)thiocarbamoyl]benzamide N-[(3-cyano-5,5-dimethyl-4,7-dih…

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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) 4.00 0.98 -12.98 2 4 0 64 387.555 4 ↓

Analogs

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Popular Name: N-[[(5R,7R)-3-cyano-5,7-diphenyl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]thiocarbamoyl]benzamide N-[[(5R,7R)-3-cyano-5,7-diphenyl…

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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) 6.35 1.02 -14.72 2 4 0 64 511.697 6 ↓

Analogs

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Popular Name: N-[[(5S,7R)-3-cyano-5,7-diphenyl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]thiocarbamoyl]benzamide N-[[(5S,7R)-3-cyano-5,7-diphenyl…

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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) 6.35 0.96 -14.72 2 4 0 64 511.697 6 ↓

Analogs

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Popular Name: N-[[(5R,7S)-3-cyano-5,7-diphenyl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]thiocarbamoyl]benzamide N-[[(5R,7S)-3-cyano-5,7-diphenyl…

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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) 6.35 0.96 -14.71 2 4 0 64 511.697 6 ↓

Analogs

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Popular Name: N-[[(5S,7S)-3-cyano-5,7-diphenyl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]thiocarbamoyl]benzamide N-[[(5S,7S)-3-cyano-5,7-diphenyl…

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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) 6.35 1.02 -14.68 2 4 0 64 511.697 6 ↓

Analogs

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Popular Name: 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid 2-(Oxalyl-Amino)-4,7-Dihydro-5h-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 8318 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 8300 0.40 Binding ≤ 10μM

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) 0.35 4.06 -106.3 1 6 -2 109 285.302 3 ↓

Analogs

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Popular Name: N-(3-morpholinopropyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-(3-morpholinopropyl)-2-pyrrol-…

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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 6.86 -10.47 1 5 0 47 391.562 6 ↓
Mid Mid (pH 6-8) 2.37 9.14 -45.27 2 5 1 48 392.57 6 ↓

Analogs

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Popular Name: N-(2-pyridyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide N-(2-pyridyl)-2-pyrrol-1-yl-5,7-…

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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) 3.02 10.17 -13.64 1 4 0 47 341.461 3 ↓

Parameters Provided:

ring.id = 32496
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 = 32496 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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