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

Analogs

26280507
26280507
26280513
26280513

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-1-hydroxy-ant 2-[[(2R,4R,5R,6R)-4-(dimethylami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8800 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1900 0.27 Functional ≤ 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) 3.13 7.14 -44 3 7 1 98 412.462 4 ↓
Hi High (pH 8-9.5) 3.13 4.72 -11.59 2 7 0 96 411.454 4 ↓

Analogs

26280507
26280507
26280513
26280513

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-1-hydroxy-ant 2-[[(2R,4R,5R,6S)-4-(dimethylami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8800 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1900 0.27 Functional ≤ 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) 3.13 6.68 -43.84 3 7 1 98 412.462 4 ↓
Hi High (pH 8-9.5) 3.13 4.27 -11.77 2 7 0 96 411.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,3R,4S,5S,6R)-3-amino-4,5,6-trihydroxy-tetrahydropyran-2-yl]oxymethyl]-1,8-dihydroxy-anthrace 3-[[(2S,3R,4S,5S,6R)-3-amino-4,5…

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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) -0.22 -2.65 -55.05 8 10 1 181 418.378 3 ↓
Hi High (pH 8-9.5) -0.22 -4.24 -17.52 7 10 0 180 417.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R,3R,4S,5S,6R)-3-amino-4,5,6-trihydroxy-tetrahydropyran-2-yl]oxymethyl]-1,8-dihydroxy-anthrace 3-[[(2R,3R,4S,5S,6R)-3-amino-4,5…

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Activity (Go SEA)

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) -0.22 -3.79 -50.12 8 10 1 181 418.378 3 ↓
Hi High (pH 8-9.5) -0.22 -4.18 -14.96 7 10 0 180 417.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,3S,4S,5S,6R)-3-amino-4,5,6-trihydroxy-tetrahydropyran-2-yl]oxymethyl]-1,8-dihydroxy-anthrace 3-[[(2S,3S,4S,5S,6R)-3-amino-4,5…

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Activity (Go SEA)

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) -0.22 -4.52 -58.06 8 10 1 181 418.378 3 ↓
Hi High (pH 8-9.5) -0.22 -4.92 -19.85 7 10 0 180 417.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R,3S,4S,5S,6R)-3-amino-4,5,6-trihydroxy-tetrahydropyran-2-yl]oxymethyl]-1,8-dihydroxy-anthrace 3-[[(2R,3S,4S,5S,6R)-3-amino-4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.22 -4.4 -53.32 8 10 1 181 418.378 3 ↓
Hi High (pH 8-9.5) -0.22 -4.06 -14.11 7 10 0 180 417.37 3 ↓

Parameters Provided:

ring.id = 509380
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 = 509380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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