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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 4800 0.21 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 0.36 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4800 0.21 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 0.36 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) 4.54 9.87 -52.45 3 6 0 87 494.485 9 ↓
Lo Low (pH 4.5-6) 4.54 11.02 -90.7 4 6 1 92 495.493 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 4800 0.21 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 0.36 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4800 0.21 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 0.36 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) 4.54 9.98 -46.03 3 6 0 87 494.485 9 ↓
Lo Low (pH 4.5-6) 4.54 11.26 -104.97 4 6 1 92 495.493 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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 420 0.23 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 420 0.23 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 420 0.23 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.37 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) 4.46 6.22 -53.99 4 7 1 93 558.618 11 ↓
Lo Low (pH 4.5-6) 4.46 7.46 -142.26 5 7 2 98 559.626 11 ↓

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…

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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 420 0.23 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 420 0.23 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 420 0.23 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.37 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) 4.46 5.8 -51.86 4 7 1 93 558.618 11 ↓
Lo Low (pH 4.5-6) 4.46 7.1 -139.51 5 7 2 98 559.626 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 360 0.29 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 360 0.29 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 360 0.29 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.45 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) 5.03 9.48 -36.76 3 4 1 47 433.494 8 ↓
Lo Low (pH 4.5-6) 5.03 10.68 -110.58 4 4 2 52 434.502 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,5S,6S)-2-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methylamino]-1-phenyl-8-azabicyclo[3. [(1R,2S,5S,6S)-2-[[2-(cyclopropo…

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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 270 0.28 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 270 0.28 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.11 0.42 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 270 0.28 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.11 0.42 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) 4.50 6.44 -38.01 4 5 1 67 463.52 9 ↓
Lo Low (pH 4.5-6) 4.50 7.58 -115.52 5 5 2 72 464.528 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,5S,6R)-2-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methylamino]-1-phenyl-8-azabicyclo[3. [(1R,2S,5S,6R)-2-[[2-(cyclopropo…

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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 270 0.28 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 270 0.28 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.11 0.42 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 270 0.28 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.11 0.42 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) 4.50 6.69 -40.16 4 5 1 67 463.52 9 ↓
Lo Low (pH 4.5-6) 4.50 7.97 -113.79 5 5 2 72 464.528 9 ↓

Parameters Provided:

ring.id = 61913
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 = 61913 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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