UCSF

ZINC13680572

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 32 Yes

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) 3.03 7.2 -49.79 3 8 1 88 433.488 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.27 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.23 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8800 0.22 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Functional ≤ 10μM
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.23 Functional ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.24 Functional ≤ 10μM
NPM-1-E Nucleophosmin (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.23 Functional ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 6500 0.23 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 3500 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 600 0.27 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 600 0.27 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 4800 0.23 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 5000 0.23 Binding ≤ 10μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 3600 0.24 Functional ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 6500 0.23 Functional ≤ 10μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 3800 0.24 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 3500 0.24 Functional ≤ 10μM
NPM_HUMAN P06748 Nucleophosmin, Human 3600 0.24 Functional ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 3800 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CDO in myogenesis
Deposition of new CENPA-containing nucleosomes at the centromere
Factors involved in megakaryocyte development and platelet production
Insulin receptor recycling
IRS activation
Nuclear import of Rev protein
Regulation of actin dynamics for phagocytic cup formation
Rho GTPase cycle
Role of Abl in Robo-Slit signaling
SHC activation
Signal attenuation
Signaling by FGFR1 fusion mutants
Signaling by Insulin receptor

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

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