UCSF

ZINC20148986

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2008 33 Yes

Popular Name: 2-((5-Chloro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide 2-((5-Chloro-2-((2-methoxy-4-mor…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 761437-28-9 , [761437-28-9]

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) 4.34 8.53 -13.43 3 9 0 101 468.945 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.11e-02 g/l DrugBank-experimental
Target FAK Selleck Chemicals

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 50 0.31 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 5 0.35 Binding ≤ 1μM
INSR_HUMAN P06213 Insulin Receptor, Human 25 0.32 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 5 0.35 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 25 0.32 Binding ≤ 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.