UCSF

ZINC34603144

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 1st, 2009 28 Yes

Popular Name: N-[3-(1,3-benzoxazol-2-yl)-5-(1H-indol-4-yl)phenyl]acetamide N-[3-(1,3-benzoxazol-2-yl)-5-(1H…

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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) 4.76 7.78 -16.76 2 5 0 71 367.408 3 ↓

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 20 0.38 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 3000 0.28 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 550 0.31 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 350 0.32 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 10 0.40 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 300 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 550 0.31 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 20 0.38 Functional ≤ 10μM
Z81281 Z81281 NCI-H23 (Non-small Cell Lung Carcinoma Cells) 350 0.32 Functional ≤ 10μM
Z81283 Z81283 NCI-H522 (Non-small Cell Lung Carcinoma Cells) 10 0.40 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3000 0.28 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 300 0.33 Functional ≤ 10μM

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