UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38467164
38467164
34341437
34341437

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S,5R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-5-phenyl-8-azabicyclo[3.2.1]octan-4-amin (1S,4S,5R)-N-[[2-methoxy-5-(trif…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 240 0.32 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 240 0.32 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.13 0.48 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 240 0.32 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.13 0.48 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) 4.67 8.18 -37.96 3 4 1 47 407.456 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-N-[[2-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-phenyl-8-azabicyclo[3.2.1]octan-2-amine (1R,2S,5S)-N-[[2-chloro-5-(trifl…

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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 1400 0.29 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.1 0.43 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1400 0.29 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.1 0.43 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) 5.29 8.93 -36.31 3 3 1 38 411.875 6 ↓

Parameters Provided:

ring.id = 61916
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 = 61916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=61916&filter.purchasability=annotated

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