UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[6-[(1R,2S,4S,5R)-2,4-diguanidino-5-[(5-guanidino-2-pyridyl)oxy]cyclohexoxy]-3-pyridyl]guanidine 1-[6-[(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 42 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FURIN_HUMAN P09958 Furin, Human 42 0.29 Binding ≤ 1μM
FURIN_HUMAN P09958 Furin, Human 42 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) -1.84 0.77 -215.86 20 16 4 299 502.588 12 ↓
Hi High (pH 8-9.5) -1.97 0.23 -101.11 18 16 2 298 500.572 11 ↓
Mid Mid (pH 6-8) -1.97 0.25 -148 19 16 3 300 501.58 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[6-[(1R,2R,4S,5S)-2,4-diguanidino-5-[(5-guanidino-2-pyridyl)oxy]cyclohexoxy]-3-pyridyl]guanidine 1-[6-[(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) -1.84 0.33 -214.85 20 16 4 299 502.588 12 ↓
Hi High (pH 8-9.5) -1.97 -0.03 -97.58 18 16 2 298 500.572 11 ↓
Hi High (pH 8-9.5) -2.10 -0.72 -96.93 18 16 2 300 500.572 10 ↓

Analogs

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Popular Name: 1-[2-[(1R,2R,4S,5S)-2,4-diguanidino-5-[(3-guanidino-2-pyridyl)oxy]cyclohexoxy]-3-pyridyl]guanidine 1-[2-[(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) -2.28 0.01 -240.13 20 16 4 299 502.588 12 ↓
Hi High (pH 8-9.5) -2.40 0.25 -94.94 18 16 2 298 500.572 11 ↓
Mid Mid (pH 6-8) -2.40 -0.27 -160.51 19 16 3 300 501.58 11 ↓

Analogs

40977188
40977188

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

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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) -0.05 2.22 -91.13 10 10 2 172 386.46 8 ↓

Parameters Provided:

ring.id = 168118
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 = 168118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168118&filter.purchasability=annotated

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