UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3978047
3978047
3978049
3978049
4048240
4048240

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Popular Name: Vidarabine Vidarabine

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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 62 0.53 Binding ≤ 10μM
Z102131-1-O Vaccinia Virus Copenhagen (cluster #1 Of 1), Other Other 2000 0.42 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 1400 0.43 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 8300 0.37 Functional ≤ 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) -0.85 -5.28 -13.98 5 9 0 140 267.245 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sitagliptin Sitagliptin

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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 69 0.36 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) 2.06 7.46 -56.1 3 6 1 79 408.326 5 ↓

Analogs

30691414
30691414

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Popular Name: Vildagliptin Vildagliptin

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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

33992380
33992380

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Popular Name: (4R)-4-amino-5-oxo-5-pyrrolidin-1-yl-pentanoic (4R)-4-amino-5-oxo-5-pyrrolidin-…

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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 2000 0.57 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) -1.28 2.36 -57.5 3 5 0 88 200.238 4 ↓
Hi High (pH 8-9.5) -1.28 2.02 -47.39 2 5 -1 86 199.23 4 ↓

Analogs

33992379
33992379

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Popular Name: (4S)-4-amino-5-oxo-5-pyrrolidin-1-yl-pentanoic (4S)-4-amino-5-oxo-5-pyrrolidin-…

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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 2000 0.57 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) -1.28 2.36 -57.43 3 5 0 88 200.238 4 ↓
Hi High (pH 8-9.5) -1.28 2.05 -47.85 2 5 -1 86 199.23 4 ↓

Analogs

34689324
34689324
36667422
36667422
36667423
36667423
36789259
36789259
36789260
36789260

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Popular Name: 2-amino-2-phenyl-1-(pyrrolidin-1-yl)ethan-1-one 2-amino-2-phenyl-1-(pyrrolidin-1…

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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 5300 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) -0.82 3.73 -43.66 3 3 1 48 205.281 2 ↓
Mid Mid (pH 6-8) -0.82 3.42 -10 2 3 0 46 204.273 2 ↓

Analogs

37809436
37809436
37809437
37809437

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Popular Name: 2-amino-2-phenyl-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride 2-amino-2-phenyl-1-(pyrrolidin-1…

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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 5300 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) -0.82 3.43 -8.91 2 3 0 46 204.273 2 ↓

Analogs

36721018
36721018
37826160
37826160
37826189
37826189
37826190
37826190

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Popular Name: (2S)-2-amino-2-cyclohexyl-1-pyrrolidin-1-yl-ethanone (2S)-2-amino-2-cyclohexyl-1-pyrr…

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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 64 0.67 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 125 0.64 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 78 0.66 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) 1.22 4.15 -43.97 3 3 1 48 211.329 2 ↓
Hi High (pH 8-9.5) 1.22 3.85 -5.48 2 3 0 46 210.321 2 ↓

Analogs

3203426
3203426
35931795
35931795

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Popular Name: 2-Amino-3-methyl-1-(1-pyrrolidinyl)-1-butanone hydrochloride 2-Amino-3-methyl-1-(1-pyrrolidin…

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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 470 0.74 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 5400 0.61 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.62 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) 0.05 2.43 -41.47 3 3 1 48 171.264 2 ↓

Analogs

37080092
37080092
37080093
37080093
37081210
37081210
37081211
37081211
37095117
37095117

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Popular Name: 2-Amino-3-methyl-1-(1-pyrrolidinyl)-1-butanone hydrochloride 2-Amino-3-methyl-1-(1-pyrrolidin…

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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 470 0.74 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) 0.05 2.21 -41.63 3 3 1 48 171.264 2 ↓

Analogs

19426088
19426088
37809440
37809440
37809441
37809441
41679570
41679570
41679571
41679571

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Popular Name: 2-amino-1-(pyrrolidin-1-yl)propan-1-one 2-amino-1-(pyrrolidin-1-yl)propa…

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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 7000 0.72 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) -0.73 0.82 -42.07 3 3 1 48 143.21 1 ↓

Analogs

37809440
37809440
37809441
37809441
41679570
41679570
41679571
41679571
41679613
41679613

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Popular Name: 2-amino-1-(pyrrolidin-1-yl)propan-1-one 2-amino-1-(pyrrolidin-1-yl)propa…

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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 7000 0.72 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) -0.73 0.84 -42.8 3 3 1 48 143.21 1 ↓
Hi High (pH 8-9.5) -0.73 0.5 -9.41 2 3 0 46 142.202 1 ↓

Analogs

36789248
36789248
36789249
36789249
37080092
37080092
37080093
37080093
37081210
37081210

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Popular Name: (2S)-2-amino-3,3-dimethyl-1-pyrrolidin-1-yl-butan-1-one (2S)-2-amino-3,3-dimethyl-1-pyrr…

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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 880 0.65 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) 0.63 2.84 -40.8 3 3 1 48 185.291 2 ↓
Mid Mid (pH 6-8) 0.63 2.51 -7.32 2 3 0 46 184.283 2 ↓

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

19434530
19434530
19434532
19434532
37826165
37826165
37826166
37826166
37826167
37826167

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Popular Name: (2S,3S)-2-amino-3-methyl-1-pyrrolidin-1-yl-pentan-1-one (2S,3S)-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 4000 0.58 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (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) 0.55 2.95 -42.2 3 3 1 48 185.291 3 ↓

Analogs

37826165
37826165
37826166
37826166
37826167
37826167
37826168
37826168
41679581
41679581

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Popular Name: n / a n / a

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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

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 2.83 -43.85 3 3 1 48 185.291 3 ↓
Hi High (pH 8-9.5) 0.55 2.51 -9.49 2 3 0 46 184.283 3 ↓

Analogs

41679581
41679581
41679582
41679582
11959217
11959217
11959221
11959221

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Popular Name: n / a n / a

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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

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 2.93 -42.52 3 3 1 48 185.291 3 ↓
Hi High (pH 8-9.5) 0.55 2.65 -8.57 2 3 0 46 184.283 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006055 DNC006055

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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 1 0.74 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 12 0.65 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.62 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) 0.99 4.47 -52.97 3 4 1 72 236.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KR-62436 KR-62436

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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 140 0.44 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 5200 0.34 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.41 Functional ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 2620 0.36 Functional ≤ 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) -0.81 3.87 -60.06 3 8 1 122 298.33 6 ↓
Hi High (pH 8-9.5) -0.81 2.52 -19.47 2 8 0 117 297.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KR-62436 KR-62436

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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 140 0.44 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 360 0.41 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.43 Functional ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.41 Functional ≤ 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) -0.81 3.87 -60.06 3 8 1 122 298.33 6 ↓
Hi High (pH 8-9.5) -0.81 2.52 -18.93 2 8 0 117 297.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ETHYL1-(AMINOMETHYL)-6,8-DIMETHOXYISOQUINOLINE-4-CARBOXYLATE ETHYL1-(AMINOMETHYL)-6,8-DIMETHO…

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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 320 0.43 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) 1.68 -0.91 -51.93 3 6 1 85 291.327 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

5764197
5764197

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Popular Name: DNC006309 DNC006309

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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 2300 0.53 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) 3.50 -1.35 -38 3 1 1 27 218.707 2 ↓

Analogs

2391110
2391110
3872319
3872319

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Popular Name: Diprotin a Diprotin a

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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 3000 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) -0.95 5.92 -82.46 4 7 0 117 341.452 8 ↓
Hi High (pH 8-9.5) -0.95 5.6 -63.41 3 7 -1 116 340.444 8 ↓

Analogs

60248482
60248482

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Popular Name: (4R,5R)-5-amino-4-(2-chlorophenyl)-1-phenylpiperidin-2-one (4R,5R)-5-amino-4-(2-chloropheny…

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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 1600 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) 1.91 7.41 -52.94 3 3 1 48 301.797 2 ↓

Analogs

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Popular Name: 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE 2-({2-[(3R)-3-AMINOPIPERIDIN-1-Y…

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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 13 0.41 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2000 0.30 ADME/T ≤ 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) 2.04 -1.38 -69.61 3 6 1 89 360.441 3 ↓

Analogs

633239
633239
633258
633258
4170268
4170268

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Popular Name: 7-benzyl-3-methyl-8-piperazin-1-yl-purine-2,6-dione 7-benzyl-3-methyl-8-piperazin-1-…

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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 3900 0.30 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) 0.36 7.62 -58.81 3 8 1 93 341.395 3 ↓
Hi High (pH 8-9.5) 0.36 6.33 -8.6 2 8 0 88 340.387 3 ↓

Analogs

4949939
4949939
8775163
8775163
21313998
21313998
633258
633258

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione 7-benzyl-1,3-dimethyl-8-piperazi…

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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 2800 0.30 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) 1.38 -3.16 -58.51 2 8 1 81 355.422 3 ↓
Mid Mid (pH 6-8) -2.67 -2.89 -117.73 3 8 2 84 356.43 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Linagliptin Linagliptin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 295 0.26 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.36 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) 2.25 -4.84 -63.65 3 10 1 118 473.561 4 ↓
Mid Mid (pH 6-8) -1.80 -3.99 -111.29 4 10 2 121 474.569 3 ↓

Analogs

37023396
37023396
37023398
37023398
37023429
37023429
37023431
37023431
37023464
37023464

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Popular Name: 1-(pyrrolidin-2-ylcarbonyl)pyrrolidine hydrochloride 1-(pyrrolidin-2-ylcarbonyl)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 2100 0.66 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 9700 0.58 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) 0.24 3.15 -36.3 2 3 1 37 169.248 1 ↓

Analogs

37023396
37023396
37023398
37023398
37023429
37023429
37023431
37023431
37023464
37023464

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(pyrrolidin-2-ylcarbonyl)pyrrolidine hydrochloride 1-(pyrrolidin-2-ylcarbonyl)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 2100 0.66 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) 0.24 3.13 -36.72 2 3 1 37 169.248 1 ↓
Hi High (pH 8-9.5) 0.24 1.75 -7 1 3 0 32 168.24 1 ↓

Analogs

37809561
37809561
37809562
37809562
41679624
41679624
41679625
41679625
41679722
41679722

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-1-pyrrolidin-1-yl-hexan-1-one (2S)-2-amino-1-pyrrolidin-1-yl-h…

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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 1200 0.64 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 5600 0.57 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) 0.87 3.2 -41.65 3 3 1 48 185.291 4 ↓
Hi High (pH 8-9.5) 0.87 2.86 -7.72 2 3 0 46 184.283 4 ↓

Analogs

37809561
37809561
37809562
37809562
41679624
41679624
41679625
41679625
41679722
41679722

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-1-pyrrolidin-1-yl-hexan-1-one (2R)-2-amino-1-pyrrolidin-1-yl-h…

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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 1200 0.64 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) 0.87 3.21 -41.67 3 3 1 48 185.291 4 ↓
Hi High (pH 8-9.5) 0.87 2.9 -6.22 2 3 0 46 184.283 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: HCl-Ala-Psi[CS-N]-Thiazolidide HCl-Ala-Psi[CS-N]-Thiazolidide

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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 277 0.92 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 7880 0.71 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) -0.57 2.1 -43.12 3 2 1 31 177.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Galvus Galvus

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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 0.57 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) 2.55 7.46 -46.64 2 4 1 61 288.415 3 ↓

Analogs

26396245
26396245

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Popular Name: NVPDPP728dihydrochloride NVPDPP728dihydrochloride

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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 1170 0.38 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 4.95 -65.34 3 7 1 109 299.358 6 ↓
Hi High (pH 8-9.5) -0.38 3.54 -19.08 2 7 0 105 298.35 6 ↓

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 ↓

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 1700 0.62 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 2.48 -47.02 3 3 1 48 203.331 3 ↓
Mid Mid (pH 6-8) 0.53 2.14 -8.32 2 3 0 46 202.323 3 ↓

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 1700 0.62 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 -46.77 3 3 1 48 203.331 3 ↓
Mid Mid (pH 6-8) 0.53 2.26 -8.32 2 3 0 46 202.323 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Alogliptin Alogliptin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 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) 0.25 6.96 -72.97 3 7 1 99 340.407 3 ↓
Hi High (pH 8-9.5) 8.62 18.14 -52.22 0 0 -1 0 421.61 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[[(1-HYDROXYMETHYL)CYCLOPENTYL]AMINO]ACETYL]-2,5-CIS-PYRROLIDINEDICARBONITRILE HYDROCHLORIDE 1-[[[(1-HYDROXYMETHYL)CYCLOPENTY…

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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 92 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) 0.23 2.48 -42.16 3 6 1 105 277.348 4 ↓
Hi High (pH 8-9.5) 0.23 1.3 -20.49 2 6 0 100 276.34 4 ↓

Analogs

3964523
3964523

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Popular Name: Saxagliptin Saxagliptin

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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

Draw Identity 99% 90% 80% 70%

Popular Name: LS-193221 LS-193221

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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 1 0.43 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) 1.30 8.14 -60.36 2 8 0 114 395.463 5 ↓
Hi High (pH 8-9.5) 1.30 7.8 -57.47 1 8 -1 112 394.455 5 ↓

Analogs

43459303
43459303
43459304
43459304
43459305
43459305
43459306
43459306
43459307
43459307

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Popular Name: (1R)-1-(4-bromophenyl)-2-(2,5-difluorophenyl)ethanamine (1R)-1-(4-bromophenyl)-2-(2,5-di…

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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 1300 0.46 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) 2.30 7.76 -49.69 3 1 1 28 313.165 3 ↓
Hi High (pH 8-9.5) 2.30 7.46 -3.7 2 1 0 26 312.157 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S)-2-amino-2-cyclohexyl-acetyl]pyrrolidine-2-carbonitrile (2R)-1-[(2S)-2-amino-2-cyclohexy…

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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 12 0.65 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) 0.99 4.47 -48.68 3 4 1 72 236.339 2 ↓
Hi High (pH 8-9.5) 0.99 4.14 -13.26 2 4 0 70 235.331 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: R1579 R1579

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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 7 0.42 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) 0.67 4.59 -58.6 3 6 1 70 378.468 4 ↓
Mid Mid (pH 6-8) 0.67 6.47 -45.34 3 6 1 69 378.468 4 ↓
Mid Mid (pH 6-8) 0.67 6.75 -130.17 4 6 2 71 379.476 4 ↓

Analogs

13522765
13522765

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Popular Name: DNC005423 DNC005423

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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 6600 0.33 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 4573 0.34 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 4.95 -65.32 3 7 1 109 299.358 6 ↓
Hi High (pH 8-9.5) -0.38 3.53 -18.36 2 7 0 105 298.35 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-adamantylamino)-1-pyrrolidin-1-yl-ethanone 2-(1-adamantylamino)-1-pyrrolidi…

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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 7000 0.38 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) 2.78 7.12 -37.96 2 3 1 37 263.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006854 DNC006854

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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 1 0.60 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 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) 1.57 5.67 -59.06 4 4 1 63 310.849 6 ↓
Hi High (pH 8-9.5) 1.57 4.65 -47.94 4 4 1 60 310.849 6 ↓
Hi High (pH 8-9.5) 1.57 4.35 -7.77 3 4 0 58 309.841 6 ↓

Parameters Provided:

annotation.name = DPP4_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 'DPP4\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=DPP4_HUMAN&filter.purchasability=purchasable

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