UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

30691414
30691414

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Popular Name: Vildagliptin Vildagliptin

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And 29 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.32 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.39 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) 1.42 4.11 -49.86 3 5 1 81 304.414 3 ↓

Analogs

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Popular Name: 1G244 1G244

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.30 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.30 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.28 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) 3.75 10.86 -47.58 3 6 1 71 505.589 6 ↓
Mid Mid (pH 6-8) 3.75 10.53 -13.77 2 6 0 70 504.581 6 ↓

Analogs

3931585
3931585

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Popular Name: P32/98 P32/98

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.68 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 0.62 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 2700 0.60 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.70 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) 0.53 2.53 -44.92 3 3 1 48 203.331 3 ↓

Analogs

3964523
3964523

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Popular Name: Saxagliptin Saxagliptin

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And 14 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.40 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.44 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) 0.84 2.91 -12.9 3 5 0 90 315.417 2 ↓

Analogs

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Popular Name: (2S,3R)-2-amino-1-isoindolin-2-yl-3-methyl-pentan-1-one (2S,3R)-2-amino-1-isoindolin-2-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.56 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.54 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) 1.14 5.07 -46.45 3 3 1 48 233.335 3 ↓
Mid Mid (pH 6-8) 1.14 4.78 -6.12 2 3 0 46 232.327 3 ↓

Analogs

11959221
11959221
19434530
19434530
19434532
19434532
36667424
36667424
36667425
36667425

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Popular Name: (2S,3R)-2-amino-3-methyl-1-pyrrolidin-1-yl-pentan-1-one (2S,3R)-2-amino-3-methyl-1-pyrro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.69 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 3900 0.58 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 550 0.67 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.61 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) 0.55 2.87 -41.41 3 3 1 48 185.291 3 ↓

Analogs

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Popular Name: (2S,3S)-2-amino-1-isoindolin-2-yl-3-methyl-pentan-1-one (2S,3S)-2-amino-1-isoindolin-2-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 1320 0.48 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.44 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) 1.14 5.08 -45.44 3 3 1 48 233.335 3 ↓
Hi High (pH 8-9.5) 1.14 4.84 -6.73 2 3 0 46 232.327 3 ↓

Analogs

37805679
37805679
37805680
37805680
37823089
37823089
37823090
37823090

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Popular Name: (2S)-2,6-diamino-1-isoindolin-2-yl-hexan-1-one (2S)-2,6-diamino-1-isoindolin-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP2-2-E Dipeptidyl Peptidase II (cluster #2 Of 2), Eukaryotic Eukaryotes 1780 0.45 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.52 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.49 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) -0.64 2.73 -110.83 6 4 2 76 249.358 5 ↓
Mid Mid (pH 6-8) -0.64 2.39 -52.3 5 4 1 74 248.35 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 147 0.35 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 168 0.35 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) 1.16 -4.15 -55.68 4 9 1 132 379.437 10 ↓

Analogs

14948119
14948119
27557503
27557503
27557504
27557504

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Popular Name: P32/98 P32/98

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP2-2-E Dipeptidyl Peptidase II (cluster #2 Of 2), Eukaryotic Eukaryotes 8170 0.55 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 420 0.69 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 0.62 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 2700 0.60 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.56 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 6600 0.56 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) 0.53 -3.05 -45.2 3 3 1 47 203.331 3 ↓

Parameters Provided:

annotation.name = DPP9_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DPP9\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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