UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6,6-dimethyl-4-oxo-5,7-dihydrobenzothiazol-2-yl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3- N-(6,6-dimethyl-4-oxo-5,7-dihydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.52 9.7 -52 2 8 0 110 457.581 5 ↓
Hi High (pH 8-9.5) 3.71 8.28 -71.56 1 8 -1 116 456.573 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl] [2-[(6,6-dimethyl-4-oxo-5,7-dihy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.16 6.23 -36.79 3 10 0 151 466.541 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(dimethylamino)propoxy]-6,7-dihydro-5H-1,3-benzothiazol-4-one 2-[3-(dimethylamino)propoxy]-6,7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 153 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 153 0.56 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 153 0.56 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) 1.93 4.58 -42.66 1 4 1 44 255.363 5 ↓
Hi High (pH 8-9.5) 1.93 2.12 -12.1 0 4 0 42 254.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(1-piperidyl)propoxy]-6,7-dihydro-5H-1,3-benzothiazol-4-one 2-[3-(1-piperidyl)propoxy]-6,7-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.84 6.46 -41.48 1 4 1 44 295.428 5 ↓

Parameters Provided:

ring.id = 4618
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 = 4618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4618&filter.purchasability=annotated

Embed Link to Results