UCSF

ZINC28631193

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2009 23 Yes

Popular Name: COCAETHYLENE COCAETHYLENE

Find On: PubMed — Wikipedia — Google

CAS Number: 529-38-4

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) 3.24 10.74 -41.34 1 5 1 57 318.393 6 ↓
Mid Mid (pH 6-8) 3.24 8.35 -7.76 0 5 0 56 317.385 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100251-1-O Monoclonal Antibody (mAb) 2E2 (cluster #1 Of 1), Other Other 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100251 Z100251 Monoclonal Antibody (mAb) 2E2 3.4 0.52 Binding ≤ 1μM
Z100251 Z100251 Monoclonal Antibody (mAb) 2E2 3.4 0.52 Binding ≤ 10μM

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

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