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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-indan-5-ylpyridine-3-carboxylic 5-indan-5-ylpyridine-3-carboxylic

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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) 2.63 8.6 -46.92 0 3 -1 53 238.266 2 ↓
Lo Low (pH 4.5-6) 2.63 9.05 -44.23 1 3 0 54 239.274 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-indan-5-ylpyridin-2-amine 5-indan-5-ylpyridin-2-amine

Find On: PubMed — Wikipedia — Google

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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) 2.90 6.79 -5.82 2 2 0 39 210.28 1 ↓
Mid Mid (pH 6-8) 2.90 7.26 -31.75 3 2 1 40 211.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-5-(5-cyano-3-pyridyl)indan-2-yl]propane-2-sulfonamide N-[(2S)-5-(5-cyano-3-pyridyl)ind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102164-1-O Liver Microsomes (cluster #1 Of 1), Other Other 700 0.36 ADME/T ≤ 10μM
Z102178-1-O Liver Microsomes (cluster #1 Of 1), Other Other 500 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102178 Z102178 Liver Microsomes 500 0.37 ADME/T ≤ 10μM
Z102164 Z102164 Liver Microsomes 700 0.36 ADME/T ≤ 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) 2.43 6.11 -15.08 1 5 0 83 341.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-5-(2,6-dimethyl-3-pyridyl)indan-2-yl]propane-2-sulfonamide N-[(2S)-5-(2,6-dimethyl-3-pyridy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102164-1-O Liver Microsomes (cluster #1 Of 1), Other Other 900 0.35 ADME/T ≤ 10μM
Z102178-1-O Liver Microsomes (cluster #1 Of 1), Other Other 4900 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102178 Z102178 Liver Microsomes 4900 0.31 ADME/T ≤ 10μM
Z102164 Z102164 Liver Microsomes 900 0.35 ADME/T ≤ 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) 2.97 6.99 -13.57 1 4 0 59 344.48 4 ↓
Mid Mid (pH 6-8) 2.97 7.33 -38.16 2 4 1 60 345.488 4 ↓

Parameters Provided:

ring.id = 3643
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 = 3643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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