UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N2-[4-[(9-amino-7-methoxy-acridin-2-yl)amino]butyl]-7-methoxy-acridine-2,9-diamine N2-[4-[(9-amino-7-methoxy-acridi…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 5000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50417 Z50417 Leishmania Infantum 5000 0.19 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) 6.32 8.15 -60.36 8 8 2 123 534.664 9 ↓

Analogs

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Popular Name: N,N'-bis(9-chloro-7-methoxy-acridin-2-yl)butane-1,4-diamine N,N'-bis(9-chloro-7-methoxy-acri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 10000 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50417 Z50417 Leishmania Infantum 10000 0.18 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) 8.54 12.07 -16.77 2 6 0 68 571.508 9 ↓
Mid Mid (pH 6-8) 8.54 12.46 -37.26 3 6 1 70 572.516 9 ↓
Lo Low (pH 4.5-6) 8.54 12.85 -65.84 4 6 2 71 573.524 9 ↓

Parameters Provided:

ring.id = 189015
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 = 189015 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=189015&filter.purchasability=annotated

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