UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 23 0.32 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 23 0.32 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) 4.46 10.36 -46.16 4 6 1 96 466.627 9 ↓
Hi High (pH 8-9.5) 4.46 9.97 -10.71 3 6 0 94 465.619 9 ↓
Lo Low (pH 4.5-6) 4.46 10.54 -101.42 5 6 2 97 467.635 9 ↓

Analogs

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Popular Name: 4-[[2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]acetyl]amino]thiophene-3-carboxylic 4-[[2-[5-(aminomethyl)-6-isobuty…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 30 0.33 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 30 0.33 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) 4.20 10.3 -72.55 4 6 0 110 451.592 8 ↓
Hi High (pH 8-9.5) 4.20 9.92 -48.09 3 6 -1 108 450.584 8 ↓
Lo Low (pH 4.5-6) 4.20 10.49 -124.12 5 6 1 111 452.6 8 ↓

Parameters Provided:

ring.id = 482443
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 = 482443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=482443&filter.purchasability=annotated

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