UCSF

ZINC00402490

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 17 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) 3.01 6.83 -42.13 0 3 -1 57 227.239 1
Ref Reference (pH 7) 1.97 7.31 -8.1 0 3 0 51 228.247 1
Mid Mid (pH 6-8) 3.01 0.7 -23.7 1 3 0 54 228.247 1
Mid Mid (pH 6-8) 2.01 0.74 -9.47 0 3 0 51 228.247 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 2100 0.47 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 2100 0.47 ADME/T ≤ 10μM

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

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