UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34991696
34991696
36731895
36731895

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]-3,7,11-tria 7-[[4-(3,7,11-triazabicyclo[11.3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 7907 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 7906.5 0.17 Functional ≤ 10μM

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) 3.79 12.93 -254.84 8 6 4 73 572.886 4 ↓
Hi High (pH 8-9.5) 3.79 11.73 -161.52 7 6 3 68 571.878 4 ↓
Hi High (pH 8-9.5) 3.79 10.9 -85.8 6 6 2 64 570.87 4 ↓

Parameters Provided:

ring.id = 11439
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 = 11439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11439&filter.purchasability=annotated

Embed Link to Results