UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(butylBLAHylidene)amino]-3-methyl-thiourea 1-[(butylBLAHylidene)amino]-3-me…

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) 2.27 4.34 -11.68 2 5 0 45 309.483 5 ↓
Mid Mid (pH 6-8) 2.27 6.15 -54.78 3 5 1 46 310.491 5 ↓
Mid Mid (pH 6-8) 2.23 4.62 -9.99 2 5 0 43 309.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isobutyl-N-[(isobutylBLAHylidene)amino]BLAHimine isobutyl-N-[(isobutylBLAHylidene…

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) 3.64 6.12 -4.63 0 6 0 38 440.68 5 ↓
Mid Mid (pH 6-8) 3.64 7.57 -40.98 1 6 1 39 441.688 5 ↓
Lo Low (pH 4.5-6) 3.64 9.73 -104.04 2 6 2 40 442.696 5 ↓

Parameters Provided:

ring.id = 24046
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 = 24046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24046&filter.purchasability=annotated

Embed Link to Results