UCSF

ZINC01488208

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 23 No

CAS Number: 194423-15-9

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) 4.24 -1.27 -13.95 2 5 0 66 369.222 4

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.07e-03 g/l DrugBank-experimental
Target EGFR Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 5470 0.32 Binding ≤ 10μM
BMX-1-E Tyrosine-protein Kinase BMX (cluster #1 Of 1), Eukaryotic Eukaryotes 324 0.40 Binding ≤ 10μM
BTK-1-E Tyrosine-protein Kinase BTK (cluster #1 Of 1), Eukaryotic Eukaryotes 5830 0.32 Binding ≤ 10μM
EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
ERBB4-1-E Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.48 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3140 0.33 Binding ≤ 10μM
Z80262-1-O NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other Other 610 0.38 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 15 0.48 Functional ≤ 10μM
Z80852-3-O A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other Other 95 0.43 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 4133 0.33 Functional ≤ 10μM
Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 8230 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.1 0.61 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 114 0.42 Binding ≤ 1μM
ERBB4_HUMAN Q15303 Receptor Protein-tyrosine Kinase ErbB-4, Human 12 0.48 Binding ≤ 1μM
BMX_HUMAN P51813 Tyrosine-protein Kinase BMX, Human 303 0.40 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.1 0.61 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 114 0.42 Binding ≤ 10μM
ERBB4_HUMAN Q15303 Receptor Protein-tyrosine Kinase ErbB-4, Human 12 0.48 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 5470 0.32 Binding ≤ 10μM
BMX_HUMAN P51813 Tyrosine-protein Kinase BMX, Human 1100 0.36 Binding ≤ 10μM
BTK_HUMAN Q06187 Tyrosine-protein Kinase BTK, Human 5830 0.32 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 3140 0.33 Binding ≤ 10μM
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 1960 0.35 Functional ≤ 10μM
Z80262 Z80262 NCI-H1975 (Bronchoalveolar Carcinoma Cells) 610 0.38 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 15 0.48 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 4133 0.33 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 8230 0.31 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
Apoptotic cleavage of cellular proteins
Constitutive PI3K/AKT Signaling in Cancer
DAP12 signaling
Downregulation of ERBB2:ERBB3 signaling
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
FCERI mediated Ca+2 mobilization
GAB1 signalosome
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
GRB7 events in ERBB2 signaling
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-7 signaling
MyD88:Mal cascade initiated on plasma membrane
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
Regulation of actin dynamics for phagocytic cup formation
Sema4D induced cell migration and growth-cone collapse
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
Signal transduction by L1
Signaling by constitutively active EGFR
Signaling by EGFR
Signaling by ERBB2
Signaling by ERBB4

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