UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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 11 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 11 0.35 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 11 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) 4.03 10.5 -50.08 3 6 1 87 438.592 8 ↓
Hi High (pH 8-9.5) 4.03 10.12 -15.87 2 6 0 86 437.584 8 ↓
Lo Low (pH 4.5-6) 4.03 10.9 -112.84 4 6 2 88 439.6 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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 11 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 11 0.35 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 11 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) 4.03 10.5 -49.15 3 6 1 87 438.592 8 ↓
Hi High (pH 8-9.5) 4.03 10.12 -16.09 2 6 0 86 437.584 8 ↓
Lo Low (pH 4.5-6) 4.03 10.9 -113.55 4 6 2 88 439.6 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]-1-[(3S)-3-methylsulfonylpyrrolidin-1-y 2-[5-(aminomethyl)-6-isobutyl-2-…

Find On: PubMed — Wikipedia — Google

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 53 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 53 0.32 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 53 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) 3.18 7.34 -57.72 3 6 1 95 458.648 7 ↓
Hi High (pH 8-9.5) 3.18 6.96 -24.17 2 6 0 93 457.64 7 ↓
Lo Low (pH 4.5-6) 3.18 7.63 -111.04 4 6 2 96 459.656 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]-1-[(3R)-3-methylsulfonylpyrrolidin-1-y 2-[5-(aminomethyl)-6-isobutyl-2-…

Find On: PubMed — Wikipedia — Google

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 53 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 53 0.32 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 53 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) 3.18 7.32 -56.67 3 6 1 95 458.648 7 ↓
Hi High (pH 8-9.5) 3.18 6.94 -24.59 2 6 0 93 457.64 7 ↓
Lo Low (pH 4.5-6) 3.18 7.61 -111.14 4 6 2 96 459.656 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]acetyl]pyrrolidine-2-carboxylic (2S)-1-[2-[5-(aminomethyl)-6-iso…

Find On: PubMed — Wikipedia — Google

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 3 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 2.9 0.39 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 2.9 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) 1.84 10.98 -86.37 3 6 0 101 423.557 7 ↓
Hi High (pH 8-9.5) 1.84 10.54 -64.31 2 6 -1 99 422.549 7 ↓
Lo Low (pH 4.5-6) 1.84 11.07 -110.38 4 6 1 102 424.565 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]acetyl]pyrrolidine-2-carboxamid (2S)-1-[2-[5-(aminomethyl)-6-iso…

Find On: PubMed — Wikipedia — Google

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 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1.1 0.40 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1.1 0.40 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) 3.34 7.7 -47 5 6 1 104 423.581 7 ↓
Hi High (pH 8-9.5) 3.34 7.29 -17.98 4 6 0 102 422.573 7 ↓
Lo Low (pH 4.5-6) 3.34 8.02 -98.44 6 6 2 105 424.589 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1.1 0.39 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 1.1 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) 3.91 11.16 -46.04 3 6 1 87 438.592 8 ↓
Hi High (pH 8-9.5) 3.91 11.13 -14.97 2 6 0 86 437.584 8 ↓
Lo Low (pH 4.5-6) 3.91 11.59 -109.5 4 6 2 88 439.6 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 23 0.33 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 23 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) 3.91 11.25 -50.51 3 6 1 87 438.592 8 ↓
Hi High (pH 8-9.5) 3.91 11.25 -15.91 2 6 0 86 437.584 8 ↓
Lo Low (pH 4.5-6) 3.91 11.65 -108.86 4 6 2 88 439.6 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]acetyl]pyrrolidine-2-carboxylic (2R)-1-[2-[5-(aminomethyl)-6-iso…

Find On: PubMed — Wikipedia — Google

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 8 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 7.8 0.37 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 7.8 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) 1.84 10.88 -93.64 3 6 0 101 423.557 7 ↓
Hi High (pH 8-9.5) 1.84 10.54 -65.65 2 6 -1 99 422.549 7 ↓
Lo Low (pH 4.5-6) 1.84 11.04 -112.9 4 6 1 102 424.565 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[5-(aminomethyl)-6-isobutyl-2-methyl-4-(p-tolyl)-3-pyridyl]acetyl]pyrrolidine-2-carboxamid (2R)-1-[2-[5-(aminomethyl)-6-iso…

Find On: PubMed — Wikipedia — Google

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 12 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 12 0.36 Binding ≤ 1μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 12 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) 3.34 7.57 -52.66 5 6 1 104 423.581 7 ↓
Hi High (pH 8-9.5) 3.34 7.19 -19.17 4 6 0 102 422.573 7 ↓
Lo Low (pH 4.5-6) 3.34 7.85 -100.64 6 6 2 105 424.589 7 ↓

Parameters Provided:

ring.id = 482279
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 = 482279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=482279&filter.purchasability=annotated

Embed Link to Results