UCSF
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Analogs

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Popular Name: N-[[(1R,2R,5S,6S)-2-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methylamino]-1-(4-fluorophenyl)-8- N-[[(1R,2R,5S,6S)-2-[[2-(cyclopr…

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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 190 0.22 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 190 0.22 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.24 0.31 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 190 0.22 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.24 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) 5.99 9.42 -52.65 4 7 1 93 620.689 12 ↓
Hi High (pH 8-9.5) 5.99 8.08 -13.01 3 7 0 89 619.681 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,2R,5S,6R)-2-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methylamino]-1-(4-fluorophenyl)-8- N-[[(1R,2R,5S,6R)-2-[[2-(cyclopr…

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 190 0.22 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 190 0.22 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.24 0.31 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 190 0.22 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.24 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) 5.99 9.03 -51.65 4 7 1 93 620.689 12 ↓
Hi High (pH 8-9.5) 5.99 7.7 -12.17 3 7 0 89 619.681 12 ↓

Parameters Provided:

ring.id = 61919
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 = 61919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=61919&filter.purchasability=annotated

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