UCSF

ZINC35363555

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2009 29 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) 0.67 13.94 -104.23 4 5 2 60 435.399 6
Hi High (pH 8-9.5) 0.67 11.72 -34.26 3 5 1 58 434.391 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 200 0.32 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 9000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 9000 0.24 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 200 0.32 Functional ≤ 10μM

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