UCSF

ZINC06475935

Substance Information

In ZINC since Heavy atoms Benign functionality
March 31st, 2006 25 No

CAS Number: 622864-54-4

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) 3.53 4.21 -12.43 3 5 0 86 328.327 1

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.68e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 3750 0.30 Binding ≤ 10μM
CHK1-2-E Serine/threonine-protein Kinase Chk1 (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCD3-1-E Protein Kinase C Nu (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCI-1-E Protein Kinase C Iota (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
WEE1-1-E Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic Eukaryotes 98 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 47 0.41 Binding ≤ 1μM
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 97 0.39 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 3750 0.30 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 3400 0.31 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 3400 0.31 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 3400 0.31 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 3400 0.31 Binding ≤ 10μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 3400 0.31 Binding ≤ 10μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 3400 0.31 Binding ≤ 10μM
KPCI_HUMAN P41743 Protein Kinase C Iota, Human 3400 0.31 Binding ≤ 10μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 3400 0.31 Binding ≤ 10μM
KPCD3_HUMAN O94806 Protein Kinase C Nu, Human 3400 0.31 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 3400 0.31 Binding ≤ 10μM
KPCZ_HUMAN Q05513 Protein Kinase C Zeta, Human 3400 0.31 Binding ≤ 10μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 47 0.41 Binding ≤ 10μM
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 97 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
Activation of ATR in response to replication stress
Activation of NF-kappaB in B cells
Apoptotic cleavage of cellular proteins
Ca2+ pathway
Calmodulin induced events
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin D associated events in G1
Cyclin E associated events during G1/S transition
DAG and IP3 signaling
Depolymerisation of the Nuclear Lamina
Disinhibition of SNARE formation
Downstream TCR signaling
Effects of PIP2 hydrolysis
EGFR Transactivation by Gastrin
Factors involved in megakaryocyte development and platelet production
FCERI mediated NF-kB activation
G alpha (z) signalling events
G2/M DNA damage checkpoint
G2/M DNA replication checkpoint
GPVI-mediated activation cascade
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
Interferon gamma signaling
Meiotic recombination
Netrin-1 signaling
Oncogene Induced Senescence
Oxidative Stress Induced Senescence
p75NTR recruits signalling complexes
Polo-like kinase mediated events
Regulation of KIT signaling
Response to elevated platelet cytosolic Ca2+
RMTs methylate histone arginines
Role of phospholipids in phagocytosis
Senescence-Associated Secretory Phenotype (SASP)
Signaling by SCF-KIT
Sphingolipid de novo biosynthesis
Syndecan interactions
TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition)
Tight junction interactions
Trafficking of GluR2-containing AMPA receptors
Transcriptional regulation of white adipocyte differentiation
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A
Ubiquitin-dependent degradation of Cyclin D1
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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