UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33698158
33698158
39327886
39327886
39335076
39335076

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Popular Name: 3,6-diamino-N-[(3-chlorophenyl)methyl]-5-cyano-thieno[4,5-e]pyridine-2-carboxamide 3,6-diamino-N-[(3-chlorophenyl)m…

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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) 2.41 3.9 -10.88 5 6 0 118 357.826 3 ↓

Analogs

39327933
39327933
39327934
39327934

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Popular Name: 3-amino-4,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-b]pyridine-2-carboxamide 3-amino-4,6-dimethyl-N-[[4-(trif…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 715 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 715 0.33 Binding ≤ 1μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 715 0.33 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) 3.96 7.21 -34.33 4 4 1 69 380.415 4 ↓
Mid Mid (pH 6-8) 3.96 6.81 -10.14 3 4 0 68 379.407 4 ↓

Analogs

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Popular Name: 3-methyl-N-[(4-nitrophenyl)methyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide 3-methyl-N-[(4-nitrophenyl)methy…

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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 8.49 -12.92 1 6 0 88 395.362 5 ↓

Parameters Provided:

ring.id = 59955
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 = 59955 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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