UCSF

ZINC03828650

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 22 Yes

Popular Name: WHI-P180 WHI-P180

Find On: PubMed — Wikipedia — Google

CAS Number: 211555-08-7

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) 2.77 -1.42 -12.07 2 6 0 76 297.314 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.33e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
EPHB2-1-E Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.36 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 2400 0.36 Binding ≤ 10μM
P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.43 Binding ≤ 10μM
VGFR2-2-E Vascular Endothelial Growth Factor Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 1000 0.38 Binding ≤ 1μM
P85A_HUMAN P27986 PI3-kinase P85-alpha Subunit, Human 2 0.55 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 200 0.43 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 50 0.46 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 1000 0.38 Binding ≤ 10μM
EPHB2_HUMAN P29323 Ephrin Type-B Receptor 2, Human 1200 0.38 Binding ≤ 10μM
P85A_HUMAN P27986 PI3-kinase P85-alpha Subunit, Human 2 0.55 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1200 0.38 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 200 0.43 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 50 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the pre-replicative complex
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDK-mediated phosphorylation and removal of Cdc6
Constitutive PI3K/AKT Signaling in Cancer
Costimulation by the CD28 family
CTLA4 inhibitory signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin E associated events during G1/S transition
DAP12 signaling
DNA Damage/Telomere Stress Induced Senescence
Downstream signal transduction
Downstream TCR signaling
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
G alpha (12/13) signalling events
G alpha (q) signalling events
G0 and Early G1
G2 Phase
GAB1 signalosome
Generation of second messenger molecules
GP1b-IX-V activation signalling
GPVI-mediated activation cascade
Integrin cell surface interactions
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-3, 5 and GM-CSF signaling
Interleukin-7 signaling
L1CAM interactions
Meiotic recombination
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Nephrin interactions
Neurophilin interactions with VEGF and VEGFR
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
PI-3K cascade
PI3K Cascade
PI3K events in ERBB2 signaling
PI3K events in ERBB4 signaling
PI3K/AKT activation
PIP3 activates AKT signaling
Regulation of APC/C activators between G1/S and early anaphase
Regulation of KIT signaling
Regulation of signaling by CBL
Role of LAT2/NTAL/LAB on calcium mobilization
Role of phospholipids in phagocytosis
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Signaling by constitutively active EGFR
Signaling by FGFR mutants
Signaling by FGFR1 fusion mutants
Signaling by SCF-KIT
Synthesis of PIPs at the plasma membrane
Tie2 Signaling
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% )