UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[(1R,2S,4S,5R)-2,4-diguanidino-5-[(4-guanidino-1-naphthyl)oxy]cyclohexoxy]-5-guanidino-phenyl]g 1-[2-[(1R,2S,4S,5R)-2,4-diguanid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FURIN-2-E Furin (cluster #2 Of 2), Eukaryotic Eukaryotes 404 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FURIN_HUMAN P09958 Furin, Human 404 0.20 Binding ≤ 1μM
FURIN_HUMAN P09958 Furin, Human 404 0.20 Binding ≤ 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) -0.41 6.2 -331.54 25 17 5 337 608.736 14 ↓
Hi High (pH 8-9.5) -0.54 5.86 -225.06 24 17 4 337 607.728 13 ↓

Analogs

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Popular Name: 1-[3-amino-4-[(1R,2S,4S,5R)-2,4-diguanidino-5-[(4-guanidino-1-naphthyl)oxy]cyclohexoxy]phenyl]guanid 1-[3-amino-4-[(1R,2S,4S,5R)-2,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FURIN-2-E Furin (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FURIN_HUMAN P09958 Furin, Human 22 0.26 Binding ≤ 1μM
FURIN_HUMAN P09958 Furin, Human 22 0.26 Binding ≤ 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) 0.14 4.98 -219.35 22 15 4 299 565.687 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R,2S,4S,5R)-2,4-diguanidino-5-[(4-guanidino-1-naphthyl)oxy]cyclohexoxy]phenyl]guanidine 1-[4-[(1R,2S,4S,5R)-2,4-diguanid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FURIN-2-E Furin (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FURIN_HUMAN P09958 Furin, Human 6 0.29 Binding ≤ 1μM
FURIN_HUMAN P09958 Furin, Human 6 0.29 Binding ≤ 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) 0.73 6.99 -226.9 20 14 4 273 550.672 12 ↓

Parameters Provided:

ring.id = 168115
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 = 168115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168115&filter.purchasability=annotated

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