UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-2-cyano-3-[5-(1-piperidyl)-2-thienyl]prop-2-enoic (E)-2-cyano-3-[5-(1-piperidyl)-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) 2.49 8.23 -52.63 0 4 -1 67 261.326 3 ↓

Analogs

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Popular Name: (Z)-2-hydroxy-4-oxo-4-[5-(1-piperidyl)-2-thienyl]but-2-enoic (Z)-2-hydroxy-4-oxo-4-[5-(1-pipe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 8200 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 8200 0.37 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) 1.18 9.31 -51.16 0 5 -1 78 280.325 5 ↓
Hi High (pH 8-9.5) 1.92 6.16 -129.92 0 5 -2 83 279.317 4 ↓
Hi High (pH 8-9.5) 2.37 7.23 -128.08 0 5 -2 83 279.317 4 ↓

Analogs

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Popular Name: (E)-3-[5-(1-piperidyl)-2-thienyl]prop-2-en-1-amine (E)-3-[5-(1-piperidyl)-2-thienyl…

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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) 2.32 5.74 -43.64 3 2 1 31 223.365 3 ↓
Hi High (pH 8-9.5) 2.32 5.33 -3.83 2 2 0 29 222.357 3 ↓

Analogs

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Popular Name: (E)-4-[5-(1-piperidyl)-2-thienyl]but-3-en-1-amine (E)-4-[5-(1-piperidyl)-2-thienyl…

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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) 2.59 6.51 -44.74 3 2 1 31 237.392 4 ↓

Analogs

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Popular Name: 2-[(E)-[5-(1-piperidyl)-2-thienyl]methyleneamino]oxyacetic 2-[(E)-[5-(1-piperidyl)-2-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) 2.01 7.93 -51.09 0 5 -1 65 267.33 5 ↓

Analogs

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Popular Name: 1-[5-[(E)-4-methyl-2-nitro-pent-1-enyl]-2-thienyl]piperidine 1-[5-[(E)-4-methyl-2-nitro-pent-…

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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) 5.06 9.81 -27.94 0 4 0 49 294.42 5 ↓

Parameters Provided:

ring.id = 126197
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 = 126197 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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