UCSF

ZINC36144142

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 26 Yes

Popular Name: 1-[(2,4-dichlorophenyl)methyl]-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-thienyl]urea 1-[(2,4-dichlorophenyl)methyl]-3…

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) 4.38 8.25 -12.2 3 6 0 79 408.314 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 2100 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
AKT phosphorylates targets in the cytosol
AKT phosphorylates targets in the nucleus
AKT-mediated inactivation of FOXO1A
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
Downregulation of ERBB2:ERBB3 signaling
G beta:gamma signalling through PI3Kgamma
GPVI-mediated activation cascade
Negative regulation of the PI3K/AKT network
PIP3 activates AKT signaling
VEGFR2 mediated vascular permeability

Rings

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

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