UCSF

ZINC56824235

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 29 Yes

Popular Name: 5-[[(1S,2S)-2-aminocyclohexyl]amino]-7-(3,5-difluoroanilino)imidazo[2,1-f]pyrimidine-8-carboxamide 5-[[(1S,2S)-2-aminocyclohexyl]am…

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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) 1.96 7.62 -61.14 7 8 1 125 402.429 5 ↓
Lo Low (pH 4.5-6) 1.96 8.02 -113.08 8 8 2 126 403.437 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KSYK-1-E Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.36 Binding ≤ 10μM
ZAP70-1-E Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.30 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 150 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KSYK_HUMAN P43405 Tyrosine-protein Kinase SYK, Human 30 0.36 Binding ≤ 1μM
ZAP70_HUMAN P43403 Tyrosine-protein Kinase ZAP-70, Human 730 0.30 Binding ≤ 1μM
KSYK_HUMAN P43405 Tyrosine-protein Kinase SYK, Human 30 0.36 Binding ≤ 10μM
ZAP70_HUMAN P43403 Tyrosine-protein Kinase ZAP-70, Human 730 0.30 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 150 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
DAP12 signaling
Fc epsilon receptor (FCERI) signaling
FCERI mediated Ca+2 mobilization
FCERI mediated MAPK activation
FCGR activation
Generation of second messenger molecules
GPVI-mediated activation cascade
Integrin alphaIIb beta3 signaling
Interleukin-2 signaling
Regulation of actin dynamics for phagocytic cup formation
Regulation of signaling by CBL
Role of LAT2/NTAL/LAB on calcium mobilization
Role of phospholipids in phagocytosis
Translocation of ZAP-70 to Immunological synapse

Rings

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