UCSF

ZINC03966243

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 41 No

Popular Name: TANDUTINIB TANDUTINIB

Find On: PubMed — Wikipedia — Google

CAS Number: 387867-13-2

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) 4.63 -2.28 -49.63 2 10 1 93 563.723 10 ↓

Vendor Notes

Note Type Comments Provided By
Indications antineoplastic KeyOrganics Bioactives
therap tyrosine kinase inhibitor MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACVR1-1-E Activin Receptor Type-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.19 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.20 Binding ≤ 10μM
CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.18 Binding ≤ 10μM
CDKL2-1-E Cyclin-dependent Kinase-like 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.19 Binding ≤ 10μM
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 630 0.21 Binding ≤ 10μM
CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.20 Binding ≤ 10μM
CLK3-1-E Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.17 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.20 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.28 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.20 Binding ≤ 10μM
EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 870 0.21 Binding ≤ 10μM
EPHB6-1-E Ephrin Type-B Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.20 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.27 Binding ≤ 10μM
HIPK4-1-E Homeodomain-interacting Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.22 Binding ≤ 10μM
IRAK1-1-E Interleukin-1 Receptor-associated Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.19 Binding ≤ 10μM
IRAK3-1-E Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.21 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.29 Binding ≤ 10μM
M4K5-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.21 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.22 Binding ≤ 10μM
NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.21 Binding ≤ 10μM
NTRK3-1-E NT-3 Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.19 Binding ≤ 10μM
PGFRA-2-E Platelet-derived Growth Factor Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.28 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.18 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.19 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2070 0.19 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 60 0.25 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 1000 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 630 0.21 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 210 0.23 Binding ≤ 1μM
HIPK4_HUMAN Q8NE63 Homeodomain-interacting Protein Kinase 4, Human 400 0.22 Binding ≤ 1μM
IRAK3_HUMAN Q9Y616 Interleukin-1 Receptor-associated Kinase 3, Human 730 0.21 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 4.9 0.28 Binding ≤ 1μM
M4K5_HUMAN Q9Y4K4 Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human 780 0.21 Binding ≤ 1μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 200 0.23 Binding ≤ 1μM
NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 740 0.21 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 2.4 0.29 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 200 0.23 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 120 0.24 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 170 0.23 Binding ≤ 1μM
ACVR1_HUMAN Q04771 Activin Receptor Type-1, Human 2500 0.19 Binding ≤ 10μM
CDKL2_HUMAN Q92772 Cyclin-dependent Kinase-like 2, Human 2900 0.19 Binding ≤ 10μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 1900 0.20 Binding ≤ 10μM
CLK3_HUMAN P49761 Dual Specificity Protein Kinase CLK3, Human 9000 0.17 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 1600 0.20 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 1400 0.20 Binding ≤ 10μM
EPHB6_HUMAN O15197 Ephrin Type-B Receptor 6, Human 1300 0.20 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 210 0.23 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 1400 0.20 Binding ≤ 10μM
HIPK4_HUMAN Q8NE63 Homeodomain-interacting Protein Kinase 4, Human 400 0.22 Binding ≤ 10μM
IRAK1_HUMAN P51617 Interleukin-1 Receptor-associated Kinase 1, Human 2700 0.19 Binding ≤ 10μM
IRAK3_HUMAN Q9Y616 Interleukin-1 Receptor-associated Kinase 3, Human 730 0.21 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 3430 0.19 Binding ≤ 10μM
M4K5_HUMAN Q9Y4K4 Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human 2500 0.19 Binding ≤ 10μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 200 0.23 Binding ≤ 10μM
NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 740 0.21 Binding ≤ 10μM
NTRK3_HUMAN Q16288 NT-3 Growth Factor Receptor, Human 2000 0.19 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 2.4 0.29 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 200 0.23 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 4200 0.18 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 1600 0.20 Binding ≤ 10μM
CDK16_HUMAN Q00536 Serine/threonine-protein Kinase PCTAIRE-1, Human 2400 0.19 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 1100 0.20 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 170 0.23 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 3100 0.19 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 2070 0.19 Binding ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 119 0.24 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 1000 0.20 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
ARMS-mediated activation
Constitutive PI3K/AKT Signaling in Cancer
Downstream signal transduction
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Ephrin signaling
Frs2-mediated activation
GAB1 signalosome
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
Integrin cell surface interactions
Interleukin-1 signaling
IRAK1 recruits IKK complex
IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
MyD88 cascade initiated on plasma membrane
MyD88 dependent cascade initiated on endosome
MyD88:Mal cascade initiated on plasma membrane
Neurophilin interactions with VEGF and VEGFR
NF-kB is activated and signals survival
NGF-independant TRKA activation
NOD1/2 Signaling Pathway
Non-integrin membrane-ECM interactions
p75NTR recruits signalling complexes
PI3K events in ERBB2 signaling
PI3K/AKT activation
PIP3 activates AKT signaling
PLC-gamma1 signalling
PLCG1 events in ERBB2 signaling
Regulation of KIT signaling
Retrograde neurotrophin signalling
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
Signaling by SCF-KIT
Signalling to p38 via RIT and RIN
Signalling to RAS
Signalling to STAT3
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation
TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling
TRKA activation by NGF
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

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

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