UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43511484
43511484
43511486
43511486

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5R,7R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methyltetrazol-5-yl)-5-phenyl-8 (1S,4R,5R,7R)-4-[(1R)-1-[3,5-bis…

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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 1800 0.22 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 0.5 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1800 0.22 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.5 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) 5.00 10.58 -11.74 1 6 0 65 525.497 7 ↓
Lo Low (pH 4.5-6) 5.00 11.61 -39 2 6 1 69 526.505 7 ↓

Analogs

43511484
43511484
43511486
43511486

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S,5R,7R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methyltetrazol-5-yl)-5-phenyl-8 (1S,4S,5R,7R)-4-[(1R)-1-[3,5-bis…

Find On: PubMed — Wikipedia — Google

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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 1800 0.22 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 0.5 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1800 0.22 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.5 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) 5.00 10.57 -11.4 1 6 0 65 525.497 7 ↓
Lo Low (pH 4.5-6) 5.00 11.73 -44.93 2 6 1 69 526.505 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(2-methyltetrazol-5-yl)-1-phenyl-8-azabi (1R,2R,5S,6R)-2-[[3,5-bis(triflu…

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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 100 0.27 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 100 0.27 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 100 0.27 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 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) 4.64 9.76 -11.78 1 6 0 65 511.47 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S,6S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(2-methyltetrazol-5-yl)-1-phenyl-8-azabi (1R,2R,5S,6S)-2-[[3,5-bis(triflu…

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 100 0.27 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 100 0.27 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 100 0.27 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 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) 4.64 9.54 -9.4 1 6 0 65 511.47 7 ↓

Parameters Provided:

ring.id = 61923
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 = 61923 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=61923&filter.purchasability=annotated

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