UCSF

ZINC36144156

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 25 Yes

Popular Name: 4-[5-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-2-thienyl]-N-methyl-pyrimidin-2-amine 4-[5-[[2-(2,4-dichlorophenyl)eth…

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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) 4.95 10.01 -7.88 2 4 0 50 393.343 7 ↓
Mid Mid (pH 6-8) 4.95 11.37 -53.88 3 4 1 54 394.351 7 ↓

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 5200 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 5200 0.30 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.