UCSF

ZINC13608481

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 11 Yes

Popular Name: 4-(aminomethyl)-N-ethyl-pyridin-3-amine 4-(aminomethyl)-N-ethyl-pyridin-…

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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) 0.21 0.57 -47.9 4 3 1 53 152.221 3 ↓
Lo Low (pH 4.5-6) 0.21 0.85 -97.77 5 3 2 54 153.229 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABP1-1-E Diamine Oxidase (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.80 Binding ≤ 10μM
AMO-1-E Amine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 9300 0.64 Binding ≤ 10μM
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABP1_HUMAN P19801 Diamine Oxidase, Human 500 0.80 Binding ≤ 1μM
AMO_PEA Q43077 Amine Oxidase, Pea 9300 0.64 Binding ≤ 10μM
AOC3_HUMAN Q16853 Amine Oxidase, Copper Containing, Human 2000 0.73 Binding ≤ 10μM
ABP1_HUMAN P19801 Diamine Oxidase, Human 500 0.80 Binding ≤ 10μM

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

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