UCSF

ZINC22794841

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 20th, 2008 36 Yes

Popular Name: 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE 4-[(4-METHYL-1-PIPERAZINYL)METHY…

Find On: PubMed — Wikipedia — Google

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) 3.49 12.32 -50.31 3 8 1 87 480.596 7 ↓
Mid Mid (pH 6-8) 3.49 12.19 -55.08 3 8 1 87 480.596 7 ↓
Mid Mid (pH 6-8) 3.49 9.85 -16.85 2 8 0 86 479.588 7 ↓
Lo Low (pH 4.5-6) 3.49 12.77 -90.05 4 8 2 89 481.604 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.09e-02 g/l DrugBank-experimental

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 100 0.27 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.26 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.26 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 7800 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 200 0.26 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 200 0.26 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 100 0.27 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 200 0.26 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 200 0.26 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 100 0.27 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 7800 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CDO in myogenesis
Constitutive PI3K/AKT Signaling in Cancer
Downstream signal transduction
Factors involved in megakaryocyte development and platelet production
PIP3 activates AKT signaling
Regulation of actin dynamics for phagocytic cup formation
Role of Abl in Robo-Slit signaling
Signaling by ERBB2
Signaling by PDGF

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