UCSF

ZINC13554120

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 29 No

Popular Name: 3,4-bis(6-methoxy-1H-indol-3-yl)pyrrole-2,5-dione 3,4-bis(6-methoxy-1H-indol-3-yl)…

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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) 3.53 5.23 -13.49 3 7 0 100 387.395 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 4640 0.26 Binding ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 300 0.31 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 1280 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 4640 0.26 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 300 0.31 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 1280 0.28 Functional ≤ 10μM

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