UCSF

ZINC22935274

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 33 Yes

Popular Name: 5-(1,3-benzodioxol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamid 5-(1,3-benzodioxol-5-yl)-N-[4-[(…

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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) 2.73 7.44 -51.26 3 8 1 88 447.515 5 ↓
Mid Mid (pH 6-8) 2.73 7.31 -48.8 3 8 1 88 447.515 5 ↓
Mid Mid (pH 6-8) 2.73 4.97 -19.51 2 8 0 87 446.507 5 ↓

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 900 0.26 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.22 Binding ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 9200 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 500 0.27 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 500 0.27 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 5300 0.22 Binding ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 9200 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Insulin receptor recycling
IRS activation
SHC activation
Signal attenuation
Signaling by Insulin receptor

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

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