UCSF

ZINC43208226

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 30 Yes

Popular Name: N/A N/A

Find On: PubMed — Wikipedia — Google

CAS Number: 912999-49-6

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) 2.98 6.38 -44.83 3 6 1 68 410.538 4 ↓
Hi High (pH 8-9.5) 2.98 4.93 -57.34 1 6 -1 70 408.522 4 ↓
Mid Mid (pH 6-8) 2.98 6.26 -47.45 3 6 1 68 410.538 4 ↓
Mid Mid (pH 6-8) 2.98 4.01 -11.78 2 6 0 67 409.53 4 ↓

Vendor Notes

Note Type Comments Provided By
Target HSP Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 48 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 48 0.34 Functional ≤ 10μM

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

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