UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: discadenine discadenine

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) -1.35 7.58 -77.78 5 8 1 128 305.362 6 ↓
Hi High (pH 8-9.5) -1.35 6.76 -53.87 3 8 -1 125 303.346 6 ↓
Mid Mid (pH 6-8) -1.35 7.04 -63.38 4 8 0 127 304.354 6 ↓

Analogs

60220181
60220181

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4S)-1,3-dioxolan-4-yl]purin-6-amine 3-[(4S)-1,3-dioxolan-4-yl]purin-…

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) -1.97 2.06 -19.66 2 7 0 89 207.193 1 ↓

Analogs

60220175
60220175

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4R)-1,3-dioxolan-4-yl]purin-6-amine 3-[(4R)-1,3-dioxolan-4-yl]purin-…

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) -1.97 1.66 -12.2 2 7 0 89 207.193 1 ↓

Analogs

33800287
33800287

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Ethyladenine 3-Ethyladenine

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) -1.39 4.18 -16.48 2 5 0 70 163.184 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD03765025 MFCD03765025

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) 0.00 8.42 -111.83 1 7 -2 109 313.342 5 ↓
Mid Mid (pH 6-8) 0.00 8.24 -66.62 2 7 -1 111 314.35 5 ↓

Parameters Provided:

ring.id = 169553
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 = 169553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=169553&filter.purchasability=annotated

Embed Link to Results