UCSF

ZINC13649198

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 30 Yes

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) 2.22 7.25 -61.33 3 7 1 98 406.462 4
Lo Low (pH 4.5-6) 2.22 7.5 -112.31 4 7 2 99 407.47 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 44 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 44 0.34 Functional ≤ 10μM

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