UCSF

ZINC13597510

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 20 No

Popular Name: 1-(4-methylbenzyl)-1H-indole-2,3-dione 3-oxime 1-(4-methylbenzyl)-1H-indole-2,3…

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CAS Number: 303149-17-9

Other Names:

MFCD00141640

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) 4.00 8.2 -55.08 0 4 -1 57 265.292 3 ↓
Ref Reference (pH 7) 3.34 7.15 -13.27 1 4 0 55 266.3 2 ↓
Hi High (pH 8-9.5) 3.34 8.28 -65.21 0 4 -1 57 265.292 2 ↓
Hi High (pH 8-9.5) 3.34 7.46 -57.51 0 4 -1 57 265.292 2 ↓
Mid Mid (pH 6-8) 4.00 7.23 -13.58 1 4 0 55 266.3 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 235 - 237 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 9900 0.35 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 9900 0.35 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% )