UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14243981
14243981
14243982
14243982
14243983
14243983
27101564
27101564

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Popular Name: benzyl benzyl

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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) 5.53 18.13 -51.57 4 5 1 83 583.865 18 ↓

Analogs

14243982
14243982
14243983
14243983
27101564
27101564
14243980
14243980

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Popular Name: LS-105744 LS-105744

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPN-2-E Aminopeptidase N (cluster #2 Of 5), Eukaryotic Eukaryotes 11 0.29 Binding ≤ 10μM
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPN_HUMAN P15144 Aminopeptidase N, Human 11 0.29 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 2 0.31 Binding ≤ 1μM
AMPN_HUMAN P15144 Aminopeptidase N, Human 11 0.29 Binding ≤ 10μM
NEP_HUMAN P08473 Neprilysin, Human 2 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) 5.53 17.78 -54.03 4 5 1 83 583.865 18 ↓

Analogs

14243983
14243983
27101564
27101564
14243980
14243980

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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) 5.53 17.72 -46.27 4 5 1 83 583.865 18 ↓

Analogs

27101564
27101564
14243980
14243980

Draw Identity 99% 90% 80% 70%

Popular Name: LS-105744 LS-105744

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) 5.53 17.8 -50.02 4 5 1 83 583.865 18 ↓

Parameters Provided:

ring.id = 237607
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 = 237607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=237607&filter.purchasability=annotated

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