UCSF

ZINC19168079

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2008 11 No

Popular Name: LS-194513 LS-194513

Find On: PubMed — Wikipedia — Google

CAS Number: 875-88-7

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) 1.25 3.84 -40.69 4 2 1 43 151.233 3 ↓
Hi High (pH 8-9.5) 1.25 3.34 -3.43 3 2 0 38 150.225 3 ↓
Mid Mid (pH 6-8) 1.25 3.07 -44.13 4 2 1 40 151.233 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 59 0.92 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOC3_HUMAN Q16853 Amine Oxidase, Copper Containing, Human 58.8843655 0.92 Binding ≤ 1μM
AOC3_HUMAN Q16853 Amine Oxidase, Copper Containing, Human 58.8843655 0.92 Binding ≤ 10μM

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

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