UCSF

ZINC66066159

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 25 Yes

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

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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 ↓

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 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

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
CYP2E1 reactions
Fatty acids
G alpha (q) signalling events
Histamine receptors
Miscellaneous substrates
Xenobiotics

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.