UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(4-oxo-3H-thieno…

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) 1.06 4.59 -20.61 1 6 0 81 288.332 3 ↓
Mid Mid (pH 6-8) 1.51 2.05 -49.53 0 6 -1 84 287.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxylic 3,5-dimethyl-1-[(4-oxo-3H-thieno…

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) 0.84 5.29 -58.36 1 7 -1 104 303.323 3 ↓
Mid Mid (pH 6-8) 1.29 2.77 -109.87 0 7 -2 107 302.315 3 ↓
Lo Low (pH 4.5-6) 0.84 5.41 -51.08 2 7 0 105 304.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[4-(hydroxymethyl)-3,5-dimeth…

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) 0.60 2.03 -18.5 2 6 0 84 290.348 3 ↓
Mid Mid (pH 6-8) 1.06 -0.5 -54.55 1 6 -1 87 289.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(aminomethyl)-3,5-dimethyl-pyrazol-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[4-(aminomethyl)-3,5-dimethyl…

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) 0.45 2.75 -57.72 4 6 1 91 290.372 3 ↓
Hi High (pH 8-9.5) 0.91 -0.18 -51.94 2 6 -1 93 288.356 3 ↓
Mid Mid (pH 6-8) 0.91 0.22 -67.92 3 6 0 94 289.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[3,5-dimethyl-4-(methylaminom…

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) 0.82 4.62 -52.48 3 6 1 80 304.399 4 ↓
Hi High (pH 8-9.5) 1.28 0.64 -51.3 1 6 -1 79 302.383 4 ↓
Mid Mid (pH 6-8) 1.28 2.09 -62.85 2 6 0 83 303.391 4 ↓

Parameters Provided:

ring.id = 116616
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrct = trackref
iosrcn = bgt

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 = 116616 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116616&filter.purchasability=annotated

Embed Link to Results