UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2S,5S,6S)-6-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[ (1R,2S,5S,6S)-6-(benzenesulfonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1300 0.21 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.8 0.31 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1300 0.21 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.8 0.31 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) 6.04 13 -55.21 2 4 1 60 570.575 8 ↓
Hi High (pH 8-9.5) 6.04 11.67 -10.71 1 4 0 55 569.567 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S,6R)-6-(benzenesulfonyl)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[ (1R,2S,5S,6R)-6-(benzenesulfonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1300 0.21 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.8 0.31 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1300 0.21 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.8 0.31 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) 6.04 12.88 -51.03 2 4 1 60 570.575 8 ↓
Hi High (pH 8-9.5) 6.04 11.52 -11.91 1 4 0 55 569.567 8 ↓

Analogs

43523639
43523639
43523642
43523642

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5R,7R)-7-(benzenesulfonyl)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-phenyl-8-azabi (1S,4R,5R,7R)-7-(benzenesulfonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1930 0.20 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.6 0.32 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1930 0.20 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.6 0.32 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) 6.40 13.13 -46.51 2 4 1 60 584.602 8 ↓
Hi High (pH 8-9.5) 6.40 12.05 -15.34 1 4 0 55 583.594 8 ↓

Analogs

43523639
43523639
43523642
43523642

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S,5R,7R)-7-(benzenesulfonyl)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-phenyl-8-azabi (1S,4S,5R,7R)-7-(benzenesulfonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1930 0.20 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.6 0.32 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1930 0.20 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.6 0.32 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) 6.40 13.26 -51.98 2 4 1 60 584.602 8 ↓
Hi High (pH 8-9.5) 6.40 12.05 -14.31 1 4 0 55 583.594 8 ↓

Parameters Provided:

ring.id = 61935
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 = 61935 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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