UCSF

ZINC38996446

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2010 20 Yes

Popular Name: 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE 1-(3-BROMOPHENYL)-7-CHLORO-6-MET…

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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) 4.26 8.57 -33.96 1 2 1 23 351.651 2 ↓
Mid Mid (pH 6-8) 4.26 7.66 -6.24 0 2 0 22 350.643 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.39e-04 g/l DrugBank-experimental

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 398 0.45 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 398.107171 0.45 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 398.107171 0.45 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% )

No pre-computed analogs available. Try a structural similarity search.