Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_k4ds2fju6vb6afjtsl0aluui40, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyri 3-[(1S)-1-[6-[[5-cyclopropyl-3-(…

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 155 0.24 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 58 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 155 0.24 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 155 0.24 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 107 0.24 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) 7.83 14.04 -54.92 0 7 -1 98 592.377 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyri 4-[(1S)-1-[6-[[5-cyclopropyl-3-(…

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 352 0.23 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 611 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 352 0.23 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 352 0.23 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 189 0.24 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) 7.85 14.03 -54.53 0 7 -1 98 592.377 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 43 0.26 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 33 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 43 0.26 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 43 0.26 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 151 0.24 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) 7.46 13.62 -54.94 0 7 -1 98 578.35 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 434 0.23 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 611 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 434 0.23 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 434 0.23 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 1710 0.21 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) 7.52 14.26 -56.16 0 7 -1 98 578.35 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 76 0.26 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 95 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 76 0.26 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 76 0.26 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 38 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) 7.49 13.59 -54.44 0 7 -1 98 578.35 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyri 4-[(1R)-1-[6-[[5-cyclopropyl-3-(…

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 352 0.23 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 611 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 352 0.23 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 352 0.23 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 189 0.24 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) 7.85 14.24 -54.2 0 7 -1 98 592.377 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyri 3-[(1R)-1-[6-[[5-cyclopropyl-3-(…

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 155 0.24 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 58 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 155 0.24 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 155 0.24 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 107 0.24 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) 7.83 14.23 -54.49 0 7 -1 98 592.377 10 ↓

Parameters Provided:

ring.id = 188646
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 = 188646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188646&filter.purchasability=annotated

Embed Link to Results