UCSF
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Analogs

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Popular Name: (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-i (6S,7S)-7-[(1R)-1-[3,5-bis(trifl…

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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 1800 0.24 Binding ≤ 10μM
NK1R-2-E Neurokinin 1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.28 0.39 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1800 0.24 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.28 0.39 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) 6.29 15.19 -42.61 1 3 1 28 487.439 6 ↓
Hi High (pH 8-9.5) 6.29 14.72 -13.15 0 3 0 27 486.431 6 ↓

Analogs

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Popular Name: (7S,8R)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-i (7S,8R)-7-[(1R)-1-[3,5-bis(trifl…

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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 1400 0.24 Binding ≤ 10μM
NK1R-2-E Neurokinin 1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.43 0.39 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1400 0.24 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.43 0.39 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) 6.29 15.2 -42.76 1 3 1 28 487.439 6 ↓
Hi High (pH 8-9.5) 6.29 14.74 -14.18 0 3 0 27 486.431 6 ↓

Analogs

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Popular Name: 6,7,8,9-tetrahydro-5H-imidazo[3,2-a]azepin-3-ylmethanol 6,7,8,9-tetrahydro-5H-imidazo[3,…

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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) 0.76 2.75 -27.42 2 3 1 39 167.232 1 ↓
Mid Mid (pH 6-8) 0.76 2.32 -11.35 1 3 0 38 166.224 1 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)-1-[2-(3-nitrophenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium 2-(4-chlorophenyl)-1-[2-(3-nitro…

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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) 1.53 15.63 -44.25 0 6 1 72 410.881 5 ↓

Parameters Provided:

ring.id = 61949
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 = 61949 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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