UCSF

ZINC49052049

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 19 Yes

CAS Number: 6736-58-9

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) -1.15 -4.95 -15.5 5 8 0 127 266.257 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 2000 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 2000 0.42 Functional ≤ 10μM

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