UCSF

ZINC04292873

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2005 22 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) 1.28 -2.43 -11.75 1 4 0 66 302.37 0

Vendor Notes

Note Type Comments Provided By
mp 201 - 203 MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 6220 0.33 Functional ≤ 10μM
Z81247-3-O HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 9), Other Other 5730 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 5730 0.33 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 6220 0.33 Functional ≤ 10μM

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