UCSF

ZINC14949858

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 13 Yes

Popular Name: (5-phenylfuran-2-yl)methanamine (5-phenylfuran-2-yl)methanamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 39170-18-8 , 859239-22-8

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) 2.30 4.42 -45.89 3 2 1 41 174.223 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 165 - 167 Enamine Building Blocks
MP 165...167 Enamine Building Blocks
MP 214 - 216 Enamine Building Blocks
MP 214...216 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 600 0.67 ADME/T ≤ 10μM
CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 3800 0.58 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.65 ADME/T ≤ 10μM
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.66 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 600 0.67 ADME/T ≤ 10μM
CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 3800 0.58 ADME/T ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 900 0.65 ADME/T ≤ 10μM
CP2E1_HUMAN P05181 Cytochrome P450 2E1, Human 800 0.66 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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