UCSF

ZINC01611146

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 23 Yes

Popular Name: LS-187542 LS-187542

Find On: PubMed — Wikipedia — Google

CAS Number: 117048-59-6

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) 3.47 1.34 -12.48 1 5 0 57 316.353 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1 0.55 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1.4 0.54 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 2.6 0.52 Functional ≤ 10μM

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