UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-propyl]amino]acetyl]pyrrolidine-2-carbonitrile (2S)-1-[2-[[3-(3,4-dihydro-1H-is…

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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 116 0.39 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 3583 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 116 0.39 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 116 0.39 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 3583 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) 0.29 7.96 -55.96 2 6 1 81 341.435 5 ↓

Analogs

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Popular Name: (2S)-1-[2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-propyl]amino]acetyl]pyrrolidine- (2S)-1-[2-[[3-(6,7-dimethoxy-3,4…

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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 651 0.30 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 3340 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 651 0.30 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 651 0.30 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 3340 0.26 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) -0.09 7.15 -61.18 2 8 1 99 401.487 7 ↓

Analogs

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Popular Name: (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-propyl]amino]acetyl]pyrrolidine-2-car (2S)-1-[2-[[3-(6-fluoro-3,4-dihy…

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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 83 0.38 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 83 0.38 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 83 0.38 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 1700 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) 0.43 8.02 -59.23 2 6 1 81 359.425 5 ↓

Analogs

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Popular Name: (2S)-1-[2-[[(1S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-3-oxo-propyl]amino]acetyl]pyrrolidine- (2S)-1-[2-[[(1S)-3-(3,4-dihydro-…

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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 54 0.39 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 5346 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 54 0.39 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 54 0.39 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 5346 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) 2.19 8.67 -49.37 2 6 1 81 355.462 5 ↓

Analogs

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Popular Name: (2S)-1-[2-[[(1R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-isopropyl-3-oxo-propyl]amino]acetyl]pyrrolidi (2S)-1-[2-[[(1R)-3-(3,4-dihydro-…

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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 811 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 811 0.30 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 811 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) 2.97 9.89 -47.06 2 6 1 81 383.516 6 ↓

Analogs

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Popular Name: (2S)-1-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dimethyl-3-oxo-propyl]amino]acetyl]pyrrolidine-2 (2S)-1-[2-[[3-(3,4-dihydro-1H-is…

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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 49 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 49 0.38 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 49 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) 1.45 8.83 -51.17 2 6 1 81 369.489 5 ↓

Analogs

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Popular Name: (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dimethyl-3-oxo-propyl]amino]acetyl]pyrr (2S)-1-[2-[[3-(6-fluoro-3,4-dihy…

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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 30 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 30 0.38 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 30 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) 1.59 8.89 -54.43 2 6 1 81 387.479 5 ↓

Analogs

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Popular Name: (2S)-1-[2-[[3-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dimethyl-3-oxo-propyl]amino]acetyl] (2S)-1-[2-[[3-(6,8-difluoro-3,4-…

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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 22 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 22 0.37 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 22 0.37 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 8.92 -50.61 2 6 1 81 405.469 5 ↓

Parameters Provided:

ring.id = 224254
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 = 224254 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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