UCSF

ZINC19966204

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2008 19 No

Popular Name: 4-[(1,3-benzodioxol-5-ylamino)methyl]benzene-1,2-diol 4-[(1,3-benzodioxol-5-ylamino)me…

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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) 2.12 0.9 -12.28 3 5 0 71 259.261 3 ↓

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 1690 0.43 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2080 0.42 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1860 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
INSR_HUMAN P06213 Insulin Receptor, Human 2080 0.42 Binding ≤ 10μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 1690 0.43 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1860 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Insulin receptor recycling
IRS activation
IRS-related events triggered by IGF1R
SHC activation
SHC-related events triggered by IGF1R
Signal attenuation
Signaling by ERBB2
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.