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

Analogs

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Popular Name: 2-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3H-inden-1-yl]methyl]pyrazine 2-[[2-[2-(3,3-difluoropyrrolidin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 249 0.37 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 7533 0.29 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1405 0.33 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 249 0.37 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 249 0.37 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 7533 0.29 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1405 0.33 ADME/T ≤ 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) 3.51 8.61 -7.78 0 3 0 29 341.405 5 ↓
Lo Low (pH 4.5-6) 3.51 11.1 -49.69 1 3 1 30 342.413 5 ↓

Analogs

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Popular Name: 2-[[2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3H-inden-1-yl]methyl]pyrazine 2-[[2-[2-[(3S)-3-fluoropyrrolidi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.46 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4293 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 10.5 0.47 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 10.5 0.47 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 4293 0.31 ADME/T ≤ 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) 3.15 11.01 -46.38 1 3 1 30 324.423 5 ↓
Mid Mid (pH 6-8) 3.15 8.48 -7.25 0 3 0 29 323.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3H-inden-1-yl]methyl]pyrazine 2-[[2-[2-[(3R)-3-fluoropyrrolidi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.46 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4293 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 10.5 0.47 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 10.5 0.47 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 4293 0.31 ADME/T ≤ 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) 3.15 10.93 -46.93 1 3 1 30 324.423 5 ↓
Mid Mid (pH 6-8) 3.15 8.58 -7.74 0 3 0 29 323.415 5 ↓

Parameters Provided:

ring.id = 466075
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 = 466075 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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