UCSF

ZINC28712231

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 24 No

Popular Name: N-[2-dimethylaminoethyl(dioxo)BLAHyl]acetamide N-[2-dimethylaminoethyl(dioxo)BL…

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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) 1.26 7.16 -41.81 2 6 1 73 326.376 4 ↓
Hi High (pH 8-9.5) 1.26 4.62 -13.81 1 6 0 71 325.368 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 7800 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 7800 0.30 Functional ≤ 10μM

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

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