UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-[[1-(4-methoxyphenyl)-6-methyl-indazol-4-yl]amino]-1-methyl-ethyl]-2,4,6-trimethyl-benzene N-[(1S)-2-[[1-(4-methoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.31 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15.8489319 0.31 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15.8489319 0.31 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 12.5892541 0.32 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) 5.46 9.62 -14.27 2 7 0 85 492.645 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[6-methyl-4-[[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]amino]indazol-1-yl]anilino]ac 2-[4-[6-methyl-4-[[(2S)-2-[(2,4,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.29 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 63 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15.8489319 0.29 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 15.8489319 0.29 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 3.16227766 0.31 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) 3.99 6.1 -19.3 5 9 0 131 534.686 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-[[1-[3-(isopropylamino)phenyl]-6-methyl-indazol-4-yl]amino]-1-methyl-ethyl]-2,4,6-trimethy N-[(1S)-2-[[1-[3-(isopropylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.31 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 6.30957344 0.31 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 6.30957344 0.31 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.125892541 0.37 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) 6.79 10.64 -14.4 3 7 0 88 519.715 9 ↓

Parameters Provided:

ring.id = 465786
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 = 465786 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=465786&filter.purchasability=annotated

Embed Link to Results