UCSF

ZINC08550072

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 1st, 2006 21 Yes

Popular Name: 5,7-dibromo-1-(p-tolylmethyl)indoline-2,3-dione 5,7-dibromo-1-(p-tolylmethyl)ind…

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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) 4.46 0.31 -6.35 0 3 0 39 409.077 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 2000 0.38 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 4570 0.36 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1220 0.39 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 490 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 2000 0.38 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1220 0.39 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 490 0.42 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 4570 0.36 Functional ≤ 10μM

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