UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-bromophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine (4R)-4-(4-bromophenyl)-6-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 90 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 130 0.54 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) 3.41 7.96 -40.42 3 2 1 30 324.267 1 ↓
Hi High (pH 8-9.5) 3.41 5.55 -3.65 2 2 0 29 323.259 1 ↓
Mid Mid (pH 6-8) 3.59 4.88 -4.5 1 2 0 27 323.259 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine (4R)-4-(4-chlorophenyl)-6-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 210 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 180 0.52 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) 3.28 7.86 -40.35 3 2 1 30 279.816 1 ↓
Hi High (pH 8-9.5) 3.28 5.44 -3.68 2 2 0 29 278.808 1 ↓
Mid Mid (pH 6-8) 3.46 4.77 -4.53 1 2 0 27 278.808 1 ↓

Parameters Provided:

ring.id = 253955
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 = 253955 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253955&filter.purchasability=annotated

Embed Link to Results