UCSF

ZINC18710082

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 13th, 2008 28 Yes

Popular Name: Motesanib Motesanib

Find On: PubMed — Wikipedia — Google

CAS Numbers: 453562-69-1 , 857876-30-3 , [453562-69-1] , [857876-30-3]

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) 2.65 7.36 -12.53 3 6 0 79 373.46 5 ↓
Ref Reference (pH 7) 2.71 5.9 -12.76 3 6 0 82 373.46 5 ↓
Lo Low (pH 4.5-6) 2.71 6.36 -37.21 4 6 1 84 374.468 5 ↓

Vendor Notes

Note Type Comments Provided By
Target VEGFR, PDGFR, c-Kit Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.29 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.28 Binding ≤ 10μM
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 630 0.31 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.33 Binding ≤ 10μM
E2AK4-1-E Eukaryotic Translation Initiation Factor 2-alpha Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.27 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4500 0.27 Binding ≤ 10μM
EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 490 0.32 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6200 0.26 Binding ≤ 10μM
FGFR4-1-E Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.26 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 71 0.36 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.35 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.32 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 360 0.32 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.34 Binding ≤ 10μM
MLTK-1-E Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
PTK6-1-E Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 880 0.30 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.29 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.33 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.40 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 300 0.33 Binding ≤ 1μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 490 0.32 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 15 0.39 Binding ≤ 1μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 260 0.33 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 5.6 0.41 Binding ≤ 1μM
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 8 0.40 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 10 0.40 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 9.1 0.40 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 280 0.33 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 880 0.30 Binding ≤ 1μM
TNI3K_HUMAN Q59H18 Serine/threonine-protein Kinase TNNI3K, Human 220 0.33 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 13 0.39 Binding ≤ 1μM
PTK6_HUMAN Q13882 Tyrosine-protein Kinase BRK, Human 1000 0.30 Binding ≤ 1μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 99 0.35 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 360 0.32 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 160 0.34 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1000 0.30 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 14 0.39 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 12 0.40 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 26 0.38 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 9.7 0.40 Binding ≤ 1μM
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 300 0.33 Binding ≤ 10μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 490 0.32 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 1200 0.30 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 260 0.33 Binding ≤ 10μM
E2AK4_HUMAN Q9P2K8 Eukaryotic Translation Initiation Factor 2-alpha Kinase 4, Human 4400 0.27 Binding ≤ 10μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 6200 0.26 Binding ≤ 10μM
FGFR4_HUMAN P22455 Fibroblast Growth Factor Receptor 4, Human 6800 0.26 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 5.6 0.41 Binding ≤ 10μM
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 8 0.40 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 10 0.40 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 9.1 0.40 Binding ≤ 10μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 1100 0.30 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 1300 0.29 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 1900 0.29 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 280 0.33 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 880 0.30 Binding ≤ 10μM
TNI3K_HUMAN Q59H18 Serine/threonine-protein Kinase TNNI3K, Human 220 0.33 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 13 0.39 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 3900 0.27 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 2200 0.28 Binding ≤ 10μM
PTK6_HUMAN Q13882 Tyrosine-protein Kinase BRK, Human 1000 0.30 Binding ≤ 10μM
FGR_HUMAN P09769 Tyrosine-protein Kinase FGR, Human 6900 0.26 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 99 0.35 Binding ≤ 10μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 2800 0.28 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 360 0.32 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 160 0.34 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1000 0.30 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 14 0.39 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 12 0.40 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 26 0.38 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 9.7 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
ARMS-mediated activation
betaKlotho-mediated ligand binding
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDO in myogenesis
Cell surface interactions at the vascular wall
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Ras
CRMPs in Sema3A signaling
CTLA4 inhibitory signaling
DAP12 signaling
DCC mediated attractive signaling
Downstream signal transduction
Downstream TCR signaling
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
Factors involved in megakaryocyte development and platelet production
Fc epsilon receptor (FCERI) signaling
FCERI mediated Ca+2 mobilization
FCERI mediated MAPK activation
FCERI mediated NF-kB activation
FCGR activation
FGFR4 ligand binding and activation
Frs2-mediated activation
FRS2-mediated cascade
GAB1 signalosome
Generation of second messenger molecules
GP1b-IX-V activation signalling
GPVI-mediated activation cascade
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
Growth hormone receptor signaling
Integrin cell surface interactions
Interleukin-2 signaling
MEK activation
NCAM signaling for neurite out-growth
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Negative regulation of FGFR signaling
Nephrin interactions
Netrin mediated repulsion signals
Neurophilin interactions with VEGF and VEGFR
Non-integrin membrane-ECM interactions
PD-1 signaling
PECAM1 interactions
Phospholipase C-mediated cascade
Phosphorylation of CD3 and TCR zeta chains
PI-3K cascade
PI3K Cascade
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
Platelet Adhesion to exposed collagen
Platelet sensitization by LDL
PLCG1 events in ERBB2 signaling
RAF activation
RAF phosphorylates MEK
Rap1 signalling
Regulation of actin dynamics for phagocytic cup formation
Regulation of KIT signaling
Regulation of signaling by CBL
Role of Abl in Robo-Slit signaling
Role of LAT2/NTAL/LAB on calcium mobilization
Sema3A PAK dependent Axon repulsion
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion
SHC-mediated cascade
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
Signal transduction by L1
Signaling by activated point mutants of FGFR1
Signaling by constitutively active EGFR
Signaling by EGFR
Signaling by ERBB2
Signaling by ERBB4
Signaling by FGFR mutants
Signaling by FGFR4 mutants
Signaling by PDGF
Signaling by SCF-KIT
Signalling to p38 via RIT and RIN
Spry regulation of FGF signaling
Stimuli-sensing channels
Translocation of ZAP-70 to Immunological synapse
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.