UCSF

ZINC28571624

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 42 No

Popular Name: 4-[[(3R)-3-dimethylaminopyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino 4-[[(3R)-3-dimethylaminopyrrolid…

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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 16.74 -128.39 4 9 2 102 578.643 9 ↓
Hi High (pH 8-9.5) 4.26 12.92 -18.11 2 9 0 99 576.627 9 ↓
Mid Mid (pH 6-8) 4.26 15.32 -53.34 3 9 1 100 577.635 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.26 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.28 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 4 0.28 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 9000 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 12 0.26 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 3.4 0.28 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 12 0.26 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 3.4 0.28 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 4 0.28 Functional ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 9000 0.17 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
CD28 co-stimulation
CDO in myogenesis
Cell surface interactions at the vascular wall
CTLA4 inhibitory signaling
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Factors involved in megakaryocyte development and platelet production
Fc epsilon receptor (FCERI) signaling
FCERI mediated Ca+2 mobilization
FCERI mediated MAPK activation
FCERI mediated NF-kB activation
FCGR activation
GPVI-mediated activation cascade
Growth hormone receptor signaling
PECAM1 interactions
Platelet Adhesion to exposed collagen
Regulation of actin dynamics for phagocytic cup formation
Regulation of KIT signaling
Regulation of signaling by CBL
Role of Abl in Robo-Slit signaling
Role of LAT2/NTAL/LAB on calcium mobilization
Signaling by SCF-KIT

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

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