UCSF

ZINC64549023

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 41 No

Popular Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-phenyl N-[4-[4-amino-1-[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) 5.35 12.14 -42.71 4 10 1 115 593.543 5 ↓
Hi High (pH 8-9.5) 5.35 11.99 -43.2 4 10 1 115 593.543 5 ↓
Hi High (pH 8-9.5) 5.35 9.79 -10.63 3 10 0 114 592.535 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 29 0.26 Binding ≤ 10μM
IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.25 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 49 0.25 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 29 0.26 Binding ≤ 1μM
IGF1R_HUMAN P08069 Insulin-like Growth Factor I Receptor, Human 49 0.25 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 29 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
Downregulation of ERBB2:ERBB3 signaling
GRB2 events in ERBB2 signaling
GRB7 events in ERBB2 signaling
IRS-related events triggered by IGF1R
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
Sema4D induced cell migration and growth-cone collapse
SHC-related events triggered by IGF1R
SHC1 events in ERBB2 signaling
Signaling by ERBB2
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.