UCSF

ZINC28706406

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 42 No

Popular Name: [4-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methyl-phenoxy]-1-piperidyl]-cyclopentyl-me [4-[4-[[6,7-bis(2-methoxyethoxy)…

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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) 4.28 13.32 -21.11 1 10 0 104 578.71 13 ↓

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 77 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 530 0.21 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 530 0.21 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
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
Sema4D induced cell migration and growth-cone collapse
SHC1 events in ERBB2 signaling
Signaling by ERBB2

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