UCSF

ZINC08773073

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2007 20 No

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

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CAS Number: 1164467-05-3

Other Names:

MFCD00141643

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) 3.54 7 -15.06 1 4 0 55 286.718 2 ↓
Hi High (pH 8-9.5) 3.54 8.12 -66.75 0 4 -1 57 285.71 2 ↓
Hi High (pH 8-9.5) 3.54 7.3 -59.08 0 4 -1 57 285.71 2 ↓
Mid Mid (pH 6-8) 4.21 7.06 -15.21 1 4 0 55 286.718 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 192 - 193 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 5000 0.37 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 5000 0.37 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% )