UCSF

ZINC43202844

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 39 No

CAS Number: 1116235-97-2

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) 3.65 12.58 -57.28 5 11 1 129 533.588 8
Hi High (pH 8-9.5) 3.65 10 -25.5 4 11 0 128 532.58 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.25 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.25 Binding ≤ 10μM
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 5010 0.19 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
INSR_HUMAN P06213 Insulin Receptor, Human 1.8 0.31 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 2 0.31 Binding ≤ 1μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 5010 0.19 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 2000 0.20 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 1.8 0.31 Binding ≤ 10μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 2 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BIM and translocation to mitochondria
Activation of BMF and translocation to mitochondria
Activation of the AP-1 family of transcription factors
DSCAM interactions
FCERI mediated MAPK activation
Insulin receptor recycling
IRS activation
IRS-related events triggered by IGF1R
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
NRAGE signals death through JNK
NRIF signals cell death from the nucleus
Oxidative Stress Induced Senescence
SHC activation
SHC-related events triggered by IGF1R
Signal attenuation
Signaling by Insulin receptor
Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)

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

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