UCSF

ZINC13597513

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 23 No

Popular Name: 1-[3-(trifluoromethyl)benzyl]-1H-indole-2,3-dione 3-oxime 1-[3-(trifluoromethyl)benzyl]-1H…

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CAS Number: 303740-84-3

Other Names:

MFCD00141567

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) 3.76 7.51 -16.54 1 4 0 55 320.27 3 ↓
Hi High (pH 8-9.5) 3.76 8.63 -68.72 0 4 -1 57 319.262 3 ↓
Hi High (pH 8-9.5) 3.76 7.81 -60.74 0 4 -1 57 319.262 3 ↓
Mid Mid (pH 6-8) 4.42 7.57 -16.76 1 4 0 55 320.27 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 202 - 204 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 5200 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the AP-1 family of transcription factors
FCERI mediated MAPK activation
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
Oxidative Stress Induced Senescence

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