UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R,2S,5S,6S)-2-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methylamino]-1-phenyl-8-azabicyclo[ 5-[(1R,2S,5S,6S)-2-[[2-(cyclopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5800 0.20 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.61 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 5800 0.20 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.61 0.35 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) 3.56 7.04 -56.3 5 8 1 109 516.544 9 ↓
Hi High (pH 8-9.5) 3.56 5.96 -10.55 4 8 0 104 515.536 9 ↓
Mid Mid (pH 6-8) 3.56 7.2 -40.98 5 8 1 109 516.544 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R,2S,5S,6R)-2-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methylamino]-1-phenyl-8-azabicyclo[ 5-[(1R,2S,5S,6R)-2-[[2-(cyclopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5800 0.20 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.61 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 5800 0.20 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.61 0.35 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) 3.56 6.99 -48.91 5 8 1 109 516.544 9 ↓
Hi High (pH 8-9.5) 3.56 5.89 -9.63 4 8 0 104 515.536 9 ↓
Mid Mid (pH 6-8) 3.56 7.17 -51.93 5 8 1 109 516.544 9 ↓

Parameters Provided:

ring.id = 61920
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 = 61920 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61920&filter.purchasability=annotated

Embed Link to Results