UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(1S)-1-amino-2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2-oxo-ethyl]cyclohexyl]-2,4-difluoro-benz N-[4-[(1S)-1-amino-2-[(3R,4R)-3,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8100 0.25 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 250 0.32 Binding ≤ 1μM
DPP2_HUMAN Q9UHL4 Dipeptidyl Peptidase II, Human 8100 0.25 Binding ≤ 10μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 250 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) 1.21 2.99 -57.39 4 6 1 94 438.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(1S)-1-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxo-ethyl]cyclohexyl]-2,4-difluoro-benzenesulf N-[4-[(1S)-1-amino-2-[(3R)-3-flu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9400 0.25 Binding ≤ 10μM
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 58 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 58 0.36 Binding ≤ 1μM
DPP2_HUMAN Q9UHL4 Dipeptidyl Peptidase II, Human 9400 0.25 Binding ≤ 10μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 58 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) 1.19 3.54 -59.07 4 6 1 94 420.477 5 ↓
Hi High (pH 8-9.5) 1.19 3.24 -14.49 3 6 0 93 419.469 5 ↓

Parameters Provided:

ring.id = 11752
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 = 11752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11752&filter.purchasability=annotated

Embed Link to Results