UCSF

ZINC02386759

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2004 17 No

Popular Name: Bay 11-7085 Bay 11-7085

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1032900-25-6 , 196309-76-9 , [196309-76-9]

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) 2.48 5.59 -9.72 0 3 0 58 249.335 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Target ALK Selleck Chemicals
Target I¦ÊB/IKK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6220 0.43 Functional ≤ 10μM
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 6310 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50380 Z50380 Mycobacterium Smegmatis 2580 0.46 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.43 Functional ≤ 10μM

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