UCSF

ZINC04998358

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 14th, 2006 30 Yes

Popular Name: 3,3-bis(1-methylindol-3-yl)indolin-2-one 3,3-bis(1-methylindol-3-yl)indol…

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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) 4.59 12.89 -14.42 1 4 0 39 391.474 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 5600 0.25 Functional ≤ 10μM
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 5100 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80125 Z80125 DU-145 (Prostate Carcinoma) 5600 0.25 Functional ≤ 10μM
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 5100 0.25 Functional ≤ 10μM

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

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