UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3644430
3644430

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Popular Name: 3-(3-hydroxy-4-methoxy-phenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione 3-(3-hydroxy-4-methoxy-phenyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 7600 0.26 Binding ≤ 10μM
TBB_PIG P02554 Tubulin Beta Chain, Pig 7600 0.26 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) 2.14 2.55 -14.54 2 8 0 107 385.372 6 ↓

Analogs

3644430
3644430

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Popular Name: 3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione 3-(4-methoxyphenyl)-4-(3,4,5-tri…

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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) 2.85 4.91 -11.26 1 7 0 87 369.373 6 ↓

Analogs

3644430
3644430

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Popular Name: 3-phenyl-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione 3-phenyl-4-(3,4,5-trimethoxyphen…

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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) 2.80 5.6 -10.4 1 6 0 78 339.347 5 ↓

Analogs

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Popular Name: 3-(3,4-dimethoxyphenyl)-4-phenyl-pyrrole-2,5-dione 3-(3,4-dimethoxyphenyl)-4-phenyl…

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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) 2.81 5.45 -10.56 1 5 0 68 309.321 4 ↓

Analogs

34935246
34935246

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Popular Name: DNC006197 DNC006197

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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) 3.22 5.76 -7.64 1 4 0 59 279.295 3 ↓

Analogs

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Popular Name: DNC006195 DNC006195

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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) 3.28 5.06 -8.52 1 5 0 68 309.321 4 ↓

Parameters Provided:

ring.id = 225162
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 = 225162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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