UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-1-[7-methoxy-2-(3-thienyl)-3-quinolyl]methanamine N-[(4-chlorophenyl)methyl]-1-[7-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 580 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) 5.02 -1.02 -56.39 2 3 1 39 395.935 6 ↓
Lo Low (pH 4.5-6) 5.02 -0.94 -110.28 3 3 2 40 396.943 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cholic Acid Cholic Acid

Find On: PubMed — Wikipedia — Google

Vendors

And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 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) 3.33 3.58 -52.11 3 5 -1 101 407.571 4 ↓

Parameters Provided:

annotation.name = GPBAR_MOUSE
anotation.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'GPBAR\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=GPBAR_MOUSE&filter.purchasability=purchasable

Embed Link to Results