UCSF

ZINC00261973

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 23 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) 3.49 1 -8.94 1 5 0 56 335.787 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80798-1-O CPT30 Cell Line (cluster #1 Of 1), Other Other 5355 0.32 Functional ≤ 10μM
Z80967-2-O Hone-1 Cell Line (cluster #2 Of 2), Other Other 5143 0.32 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7164 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80798 Z80798 CPT30 Cell Line 5354.9 0.32 Functional ≤ 10μM
Z80967 Z80967 Hone-1 Cell Line 5143.4 0.32 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 2293.2 0.34 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.