UCSF

ZINC38154220

Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2010 21 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) 4.22 10.52 -11.56 1 3 0 46 335.941 14

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80284-1-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #1 Of 3), Other Other 3400 0.36 Functional ≤ 10μM
Z80304-1-O NALM-6 (Pre-B-cell Line) (cluster #1 Of 3), Other Other 4700 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80284 Z80284 MOLT-3 (T-lymphoblastic Leukemia Cells) 3400 0.36 Functional ≤ 10μM
Z80304 Z80304 NALM-6 (Pre-B-cell Line) 4700 0.36 Functional ≤ 10μM

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