UCSF

ZINC20148998

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2008 34 Yes

Popular Name: BMS-2 BMS-2

Find On: PubMed — Wikipedia — Google

CAS Number: [888719-03-7]

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) 4.03 11.28 -19.27 2 7 0 89 458.424 5 ↓
Lo Low (pH 4.5-6) 4.03 11.54 -38.38 3 7 1 90 459.432 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.73e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 610 0.26 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 290 0.27 Binding ≤ 10μM
MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 1.8 0.36 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 610 0.26 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 290 0.27 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 4 0.35 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 4.27 0.34 Binding ≤ 1μM
MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 1.8 0.36 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 610 0.26 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 290 0.27 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 4 0.35 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 4.27 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
DAP12 signaling
Downstream TCR signaling
EPHA-mediated growth cone collapse
Generation of second messenger molecules
GPVI-mediated activation cascade
Integrin cell surface interactions
Interleukin-2 signaling
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Neurophilin interactions with VEGF and VEGFR
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
Regulation of KIT signaling
Sema4D mediated inhibition of cell attachment and migration
Signaling by SCF-KIT
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.