UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43511631
43511631

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Popular Name: 1-[(1S,2R,4R,5S)-2,4-bis(2,4-diguanidinophenoxy)-5-guanidino-cyclohexyl]guanidine 1-[(1S,2R,4R,5S)-2,4-bis(2,4-dig…

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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 169 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FURIN_HUMAN P09958 Furin, Human 169 0.22 Binding ≤ 1μM
FURIN_HUMAN P09958 Furin, Human 169 0.22 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) -2.66 3.72 -348.6 29 20 5 399 615.732 16 ↓
Mid Mid (pH 6-8) -2.66 3.25 -466.17 30 20 6 400 616.74 16 ↓

Analogs

43511631
43511631

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1R,2S,4S,5R)-2,4-diguanidino-5-(4-guanidinophenoxy)cyclohexoxy]-5-guanidino-phenyl]guanidine 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 89 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FURIN_HUMAN P09958 Furin, Human 89 0.25 Binding ≤ 1μM
FURIN_HUMAN P09958 Furin, Human 89 0.25 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) -1.52 4.25 -329.2 25 17 5 337 558.676 14 ↓
Hi High (pH 8-9.5) -1.65 3.87 -222.28 24 17 4 337 557.668 13 ↓

Analogs

40940091
40940091

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R,2S,4S,5R)-2,4-diguanidino-5-(4-guanidinophenoxy)cyclohexoxy]phenyl]guanidine 1-[4-[(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 12 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FURIN_HUMAN P09958 Furin, Human 12 0.31 Binding ≤ 1μM
FURIN_HUMAN P09958 Furin, Human 12 0.31 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) -0.38 5.31 -229.33 20 14 4 273 500.612 12 ↓

Analogs

40940091
40940091

Draw Identity 99% 90% 80% 70%

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

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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) -0.38 4.88 -232.3 20 14 4 273 500.612 12 ↓

Analogs

43511631
43511631

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2S,4R,5R)-2,4-bis(2,4-diguanidinophenoxy)-5-guanidino-cyclohexyl]guanidine 1-[(1S,2S,4R,5R)-2,4-bis(2,4-dig…

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) -2.66 3.18 -345.94 29 20 5 399 615.732 16 ↓
Hi High (pH 8-9.5) -2.79 2.33 -336.62 29 20 5 401 615.732 15 ↓
Mid Mid (pH 6-8) -2.66 2.73 -462.23 30 20 6 400 616.74 16 ↓

Parameters Provided:

ring.id = 166318
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 = 166318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=166318&filter.purchasability=annotated

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