UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36151532
36151532
28372144
28372144
28372150
28372150

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-[[4-[(2-methyl-4-quinolyl)methoxy]phenyl]sulfonylmethyl]pyrrolidine-3-carbohydrox (2S,3R)-1-methyl-2-[[4-[(2-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 1708 0.24 Binding ≤ 10μM
ADA17-1-E ADAM17 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 1 0.38 Binding ≤ 1μM
ADA17_PIG O77636 ADAM17, Pig 1 0.38 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 1 0.38 Binding ≤ 10μM
ADA17_PIG O77636 ADAM17, Pig 1 0.38 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 1708 0.24 Binding ≤ 10μM
ADA17_HUMAN P78536 ADAM17, Human 180 0.29 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) 2.44 6.57 -57.02 3 8 1 110 470.571 7 ↓
Hi High (pH 8-9.5) 2.44 5.32 -60.92 1 8 -1 112 468.555 7 ↓
Mid Mid (pH 6-8) 2.44 4.11 -24.33 2 8 0 109 469.563 7 ↓

Analogs

36151527
36151527
28372144
28372144

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-[[4-[(2-methyl-4-quinolyl)methoxy]phenyl]sulfonylmethyl]pyrrolidine-3-carbohydrox (2S,3S)-1-methyl-2-[[4-[(2-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 1708 0.24 Binding ≤ 10μM
ADA17-1-E ADAM17 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 1 0.38 Binding ≤ 1μM
ADA17_PIG O77636 ADAM17, Pig 1 0.38 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 1 0.38 Binding ≤ 10μM
ADA17_PIG O77636 ADAM17, Pig 1 0.38 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 1708 0.24 Binding ≤ 10μM
ADA17_HUMAN P78536 ADAM17, Human 180 0.29 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) 2.44 6.82 -62.85 3 8 1 110 470.571 7 ↓
Hi High (pH 8-9.5) 2.44 5.94 -67.7 1 8 -1 112 468.555 7 ↓
Mid Mid (pH 6-8) 2.44 4.72 -28.92 2 8 0 109 469.563 7 ↓

Parameters Provided:

ring.id = 73196
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 = 73196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73196&filter.purchasability=annotated

Embed Link to Results