UCSF

ZINC13780161

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 17 No

Popular Name: 4-methyl-3-(1H-pyrrol-2-ylmethylene)indolin-2-one 4-methyl-3-(1H-pyrrol-2-ylmethyl…

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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) 2.69 5.78 -9.1 2 3 0 49 224.263 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDPK1-1-E 3-phosphoinositide Dependent Protein Kinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 510 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDPK1_HUMAN O15530 3-phosphoinositide Dependent Protein Kinase-1, Human 510 0.52 Binding ≤ 1μM
PDPK1_HUMAN O15530 3-phosphoinositide Dependent Protein Kinase-1, Human 510 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of PKB
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
Downstream TCR signaling
FCERI mediated NF-kB activation
G beta:gamma signalling through PI3Kgamma
GPVI-mediated activation cascade
Integrin alphaIIb beta3 signaling
PIP3 activates AKT signaling
Role of LAT2/NTAL/LAB on calcium mobilization
RSK activation
VEGFR2 mediated cell proliferation
VEGFR2 mediated vascular permeability

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