UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3881624
3881624
3881625
3881625

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8R,9R,10S,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]ph [(3R,8R,9R,10S,13S,14S)-17-cyano…

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) 4.75 12.2 -10 0 3 0 50 339.479 2 ↓

Analogs

3881624
3881624
3881625
3881625

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8R,9R,10S,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]ph [(3S,8R,9R,10S,13S,14S)-17-cyano…

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) 4.75 12.21 -9.93 0 3 0 50 339.479 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8R,9R,10R,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]ph [(3R,8R,9R,10R,13S,14S)-17-cyano…

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) 4.75 12.44 -9.97 0 3 0 50 339.479 2 ↓

Analogs

9033668
9033668
9033669
9033669
9033671
9033671

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,8R,9S,10S,13R,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a 1-[(3S,8R,9S,10S,13R,14R)-3-hydr…

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) 5.16 12.14 -48.95 2 6 1 69 534.717 4 ↓
Mid Mid (pH 6-8) 5.16 10.33 -12.72 1 6 0 68 533.709 4 ↓

Analogs

9033668
9033668
9033669
9033669
9033671
9033671

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,8R,9S,10S,13R,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a 1-[(3R,8R,9S,10S,13R,14R)-3-hydr…

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) 5.16 12.39 -46.39 2 6 1 69 534.717 4 ↓
Mid Mid (pH 6-8) 5.16 10.55 -11.53 1 6 0 68 533.709 4 ↓

Parameters Provided:

ring.id = 4304
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 = 4304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4304&filter.purchasability=annotated

Embed Link to Results