UCSF

ZINC42921365

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 5th, 2010 37 No

Popular Name: 8-chloro-4-(3-chloro-4-fluoro-anilino)-6-[[1-(1-ethyl-4-piperidyl)triazol-4-yl]methylamino]quinoline 8-chloro-4-(3-chloro-4-fluoro-an…

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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) 5.46 11.95 -54.81 3 8 1 96 540.454 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
M3K8_HUMAN P41279 Mitogen-activated Protein Kinase Kinase Kinase 8, Human 1.6 0.33 Binding ≤ 1μM
M3K8_HUMAN P41279 Mitogen-activated Protein Kinase Kinase Kinase 8, Human 1.6 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CD28 dependent PI3K/Akt signaling
Interleukin-1 signaling

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