UCSF

ZINC13607158

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 10 Yes

Popular Name: 3-(pyridin-3-yl)prop-2-yn-1-amine 3-(pyridin-3-yl)prop-2-yn-1-amine

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CAS Number: 777856-62-9

Other Names:

DNC006939

MFCD12808179

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) -0.29 2.25 -48.3 3 2 1 41 133.174 0 ↓
Lo Low (pH 4.5-6) -0.29 2.53 -92.62 4 2 2 42 134.182 0 ↓

Vendor Notes

Note Type Comments Provided By
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 90 0.99 ADME/T ≤ 10μM
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 1200 0.83 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 300 0.91 ADME/T ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 1200 0.83 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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