UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[6-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridyl]ami 4-[[[6-[[3-(2,6-dichlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 162 0.24 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 398 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 162 0.24 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 162 0.24 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 101 0.25 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) 7.78 13.1 -58.42 1 7 -1 100 579.382 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[6-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridyl]-me 3-[[[6-[[3-(2,6-dichlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.28 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 12 0.28 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 12 0.28 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 6 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) 8.01 15.41 -54.59 0 7 -1 92 593.409 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[6-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridyl]-me 4-[[[6-[[3-(2,6-dichlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.27 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 22 0.27 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 22 0.27 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 15 0.27 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) 8.03 15.43 -55.05 0 7 -1 92 593.409 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[[6-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridyl] 2-[4-[[[6-[[3-(2,6-dichloropheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 164 0.23 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 155 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 164 0.23 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 164 0.23 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 1150 0.20 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) 7.54 11.97 -14.57 1 7 0 81 610.46 12 ↓

Parameters Provided:

ring.id = 188664
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 = 188664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188664&filter.purchasability=annotated

Embed Link to Results