UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[3-(6-methyl-1H-indol-2-yl)-1H-indazol-5-yl]benzenesulfonamide 2-fluoro-N-[3-(6-methyl-1H-indol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITK-1-E Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 47 0.34 Binding ≤ 1μM
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 47 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) 4.68 7.34 -52.1 2 6 -1 93 419.461 4 ↓
Mid Mid (pH 6-8) 4.68 7.32 -13.1 3 6 0 91 420.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[3-(6-methyl-1H-indol-2-yl)-1H-indazol-5-yl]benzenesulfonamide 3-fluoro-N-[3-(6-methyl-1H-indol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITK-1-E Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 45 0.34 Binding ≤ 1μM
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 45 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) 4.70 7.35 -45.79 2 6 -1 93 419.461 4 ↓
Mid Mid (pH 6-8) 4.70 7.33 -13.1 3 6 0 91 420.469 4 ↓

Parameters Provided:

ring.id = 476805
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 = 476805 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=476805&filter.purchasability=annotated

Embed Link to Results