UCSF

ZINC64539488

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 42 No

Popular Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluoro-phenyl] N-[4-[4-amino-7-[4-(4-methylpipe…

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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) 5.95 12.98 -45.56 4 9 1 102 634.578 5 ↓
Hi High (pH 8-9.5) 5.95 10.63 -11.48 3 9 0 101 633.57 5 ↓
Hi High (pH 8-9.5) 5.95 12.83 -48.53 4 9 1 102 634.578 5 ↓
Lo Low (pH 4.5-6) 5.95 13.47 -81.84 5 9 2 104 635.586 5 ↓

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 94 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 94 0.23 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 94 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
IRS-related events triggered by IGF1R
SHC-related events triggered by IGF1R
Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)

Rings

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

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