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) 6.16 -3.53 -72.53 3 8 1 110 582.077 11

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.23e-02 g/l DrugBank-approved
Indications breast cancer KeyOrganics Bioactives
Patent Database Links EP1977765; EP1982718; EP1988164; US2005276812; US2007248604; US2007259031; US2008255087; WO2006097323; WO2007096393; WO2007096395; WO2007100385; WO2007106432; WO2007113268; WO2007113269; WO2007113270; WO2007128827; WO2007128829; WO2008128171; WO2008156614 ChEBI
UniProt Database Links ERBB4_HUMAN ChEBI
Reactome Database Links REACT_115609 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.28 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.28 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.18 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.19 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9300 0.18 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.19 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 54 0.25 Binding ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 970 0.21 Functional ≤ 10μM
Z80046-1-O BT-474 (Breast Ductal Carcinoma Cells) (cluster #1 Of 1), Other Other 80 0.25 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6600 0.18 Functional ≤ 10μM
Z80300-1-O N87 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 80 0.25 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 4350 0.19 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 3 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8500 0.18 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 9900 0.18 Functional ≤ 10μM
Z80961-1-O HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other Other 25 0.27 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 6270 0.18 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 5900 0.18 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5400 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10 0.28 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 124 0.24 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 54 0.25 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10 0.28 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 8500 0.18 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 124 0.24 Binding ≤ 10μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 2600 0.20 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 9300 0.18 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 3600 0.19 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 54 0.25 Binding ≤ 10μM
Z103205 Z103205 A431 104 0.24 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8500 0.18 Functional ≤ 10μM
Z80046 Z80046 BT-474 (Breast Ductal Carcinoma Cells) 25 0.27 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 5900 0.18 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 6270 0.18 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 9900 0.18 Functional ≤ 10μM
Z80961 Z80961 HN5 (Squamous Cell Carcinoma) 120 0.24 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6600 0.18 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 5400 0.18 Functional ≤ 10μM
Z80300 Z80300 N87 (Gastric Carcinoma Cells) 80 0.25 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 40 0.26 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 3 0.30 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Signaling by constitutively active EGFR

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Constitutive PI3K/AKT Signaling in Cancer
Downregulation of ERBB2:ERBB3 signaling
Downstream signal transduction
Downstream TCR signaling
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
Formation of tubulin folding intermediates by CCT/TriC
GAB1 signalosome
Gap junction assembly
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
GRB7 events in ERBB2 signaling
Interleukin-1 signaling
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MHC class II antigen presentation
Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane
Mitotic Prometaphase
NOD1/2 Signaling Pathway
p75NTR recruits signalling complexes
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
Post-chaperonin tubulin folding pathway
Prefoldin mediated transfer of substrate to CCT/TriC
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Recycling pathway of L1
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
Sema4D induced cell migration and growth-cone collapse
Separation of Sister Chromatids
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
Signaling by PDGF
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
Translocation of GLUT4 to the plasma membrane

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

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