UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1800 0.19 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 2 0.28 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1800 0.19 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 2 0.28 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) 6.34 15.48 -42.63 2 8 1 79 578.737 8 ↓
Hi High (pH 8-9.5) 6.34 13.26 -15.32 1 8 0 78 577.729 8 ↓
Mid Mid (pH 6-8) 6.34 14.9 -39.57 2 8 1 79 578.737 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2000 0.18 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.5 0.27 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 2000 0.18 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.5 0.27 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) 6.90 15.58 -48.2 2 8 1 79 610.754 8 ↓
Hi High (pH 8-9.5) 6.90 13.46 -14.77 1 8 0 78 609.746 8 ↓

Parameters Provided:

ring.id = 61979
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 = 61979 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61979&filter.purchasability=annotated

Embed Link to Results