UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12536988
12536988
4331383
4331383
4331384
4331384

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-amino-5-(4-methoxyphenyl)-2-methylsulfanyl-7,8,9,10-tetrahydro-5H-pyrimido[6,5-b]quinolin-6-o (5S)-4-amino-5-(4-methoxyphenyl)…

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) 3.35 7.7 -13.12 3 6 0 90 368.462 3 ↓
Lo Low (pH 4.5-6) 3.35 7.99 -34.7 4 6 1 91 369.47 3 ↓
Lo Low (pH 4.5-6) 3.35 3.95 -30.66 4 6 1 91 369.47 3 ↓

Analogs

4331383
4331383
4331384
4331384

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-amino-5-(4-methoxyphenyl)-2-methylsulfanyl-7,8,9,10-tetrahydro-5H-pyrimido[6,5-b]quinolin-6-o (5R)-4-amino-5-(4-methoxyphenyl)…

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) 3.35 7.7 -13.07 3 6 0 90 368.462 3 ↓
Lo Low (pH 4.5-6) 3.35 8 -34.77 4 6 1 91 369.47 3 ↓
Lo Low (pH 4.5-6) 3.35 3.96 -30.73 4 6 1 91 369.47 3 ↓

Analogs

12536990
12536990

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-amino-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydropyrimido[6,5-b (5R)-4-amino-5-(2,3-dimethoxyphe…

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) 3.76 8.4 -13.87 3 7 0 99 426.542 4 ↓
Lo Low (pH 4.5-6) 3.76 8.7 -31.81 4 7 1 101 427.55 4 ↓
Lo Low (pH 4.5-6) 3.76 4.66 -28.05 4 7 1 101 427.55 4 ↓

Analogs

12536989
12536989

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-amino-5-(2,3-dimethoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydropyrimido[6,5-b (5S)-4-amino-5-(2,3-dimethoxyphe…

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) 3.76 7.58 -11.58 3 7 0 99 426.542 4 ↓
Lo Low (pH 4.5-6) 3.76 7.87 -31.97 4 7 1 101 427.55 4 ↓
Lo Low (pH 4.5-6) 3.76 3.99 -28.5 4 7 1 101 427.55 4 ↓

Analogs

12536992
12536992

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-amino-5-(2-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydropyrimido[6,5-b]qui (5R)-4-amino-5-(2-methoxyphenyl)…

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) 3.95 8.94 -12.93 3 6 0 90 396.516 3 ↓
Lo Low (pH 4.5-6) 3.95 9.23 -32.78 4 6 1 91 397.524 3 ↓
Lo Low (pH 4.5-6) 3.95 5.19 -28.24 4 6 1 91 397.524 3 ↓

Analogs

12536991
12536991

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-amino-5-(2-methoxyphenyl)-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydropyrimido[6,5-b]qui (5S)-4-amino-5-(2-methoxyphenyl)…

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) 3.95 8.99 -12.79 3 6 0 90 396.516 3 ↓
Lo Low (pH 4.5-6) 3.95 9.28 -32.95 4 6 1 91 397.524 3 ↓
Lo Low (pH 4.5-6) 3.95 5.25 -28.43 4 6 1 91 397.524 3 ↓

Parameters Provided:

ring.id = 103931
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 = 103931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103931&filter.purchasability=annotated

Embed Link to Results