UCSF

ZINC64857890

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2011 27 No

Popular Name: S32826 S32826

Find On: PubMed — Wikipedia — Google

CAS Number: 1096770-84-1

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) 6.32 10.7 -49.65 2 5 -1 89 396.488 15 ↓
Mid Mid (pH 6-8) 6.32 11.82 -139.04 1 5 -2 92 395.48 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENPP2-1-E Autotaxin (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
ENPP2-1-E Autotaxin (cluster #1 Of 2), Eukaryotic Eukaryotes 367 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENPP2_HUMAN Q13822 Autotaxin, Human 367 0.33 Binding ≤ 1μM
ENPP2_HUMAN Q13822 Autotaxin, Human 367 0.33 Binding ≤ 10μM

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

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