UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006184 DNC006184

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) 4.03 7.21 -7.89 2 3 0 53 361.485 1 ↓
Lo Low (pH 4.5-6) 4.03 7.5 -39.79 3 3 1 55 362.493 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006183 DNC006183

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) 4.10 8.06 -7.86 2 3 0 53 361.485 1 ↓
Lo Low (pH 4.5-6) 4.10 8.07 -36.84 3 3 1 55 362.493 1 ↓

Analogs

34526109
34526109

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006181 DNC006181

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) 5.55 9.36 -6.93 2 3 0 44 403.566 2 ↓

Analogs

40764005
40764005

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,13S,14S,16E,17S)-13-methyl-16-(2-methylpropylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclope (8R,9S,13S,14S,16E,17S)-13-methy…

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) 4.74 7.52 -4.76 2 2 0 40 326.48 1 ↓

Analogs

40764005
40764005

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006179 DNC006179

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) 5.32 7.71 -4.77 2 2 0 40 340.507 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(4-nitrophenyl)methylene]-7,8,9,11,12,14,15,17-octahydro-6H-cy (8R,9S,13S,14S,16E,17S)-13-methy…

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) 5.41 9.64 -10.79 2 5 0 86 405.494 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006178 DNC006178

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) 5.20 9.36 -9.4 2 3 0 64 385.507 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,13S,14S,16E,17S)-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylene]-7,8,9,11,12,14,15,17-octahy (8R,9S,13S,14S,16E,17S)-13-methy…

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) 5.08 8.06 -11.9 2 5 0 68 450.575 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,13S,14S,16E,17S)-13-methyl-16-(2-thienylmethylene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopen (8R,9S,13S,14S,16E,17S)-13-methy…

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) 5.17 7.98 -6.46 2 2 0 40 366.526 1 ↓

Parameters Provided:

ring.id = 225216
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 = 225216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225216&filter.purchasability=annotated

Embed Link to Results