UCSF

ZINC44125484

Substance Information

In ZINC since Heavy atoms Benign functionality
May 22nd, 2010 12 No

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) 2.33 4.07 -40.59 3 2 1 31 165.26 3
Mid Mid (pH 6-8) 2.33 4.27 -2.49 2 2 0 29 164.252 3
Mid Mid (pH 6-8) 2.33 5.64 -35.4 3 2 1 30 165.26 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 468 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOC3_HUMAN Q16853 Amine Oxidase, Copper Containing, Human 467.735141 0.74 Binding ≤ 1μM
AOC3_HUMAN Q16853 Amine Oxidase, Copper Containing, Human 467.735141 0.74 Binding ≤ 10μM

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