UCSF

ZINC02560264

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 24 No

Popular Name: K-252C K-252C

Find On: PubMed — Wikipedia — Google

CAS Number: 85753-43-1

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) 3.63 6.35 -15.15 3 4 0 61 311.344 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.28e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 8000 0.30 Binding ≤ 10μM
AMPH-1-B Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial Bacteria 8000 0.30 Binding ≤ 10μM
MDH-1-B Malate Dehydrogenase (cluster #1 Of 1), Bacterial Bacteria 8000 0.30 Binding ≤ 10μM
CTRB1-3-E Beta-chymotrypsin (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.29 Binding ≤ 10μM
GLI1-1-E Zinc Finger Protein GLI1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.34 Binding ≤ 10μM
GLI2-1-E Zinc Finger Protein GLI2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.32 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 61 0.42 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 184 0.39 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 184 0.39 Binding ≤ 10μM
KCC2D-1-E CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 184 0.39 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 184 0.39 Binding ≤ 10μM
KGP1-1-E CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.36 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 2450 0.33 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 680 0.36 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 2450 0.33 Binding ≤ 10μM
KPCD1-2-E Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic Eukaryotes 2450 0.33 Binding ≤ 10μM
KPCD3-2-E Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic Eukaryotes 2450 0.33 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 2450 0.33 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 680 0.36 Binding ≤ 10μM
KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 2450 0.33 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 680 0.36 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 680 0.36 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 2450 0.33 Binding ≤ 10μM
M3K11-1-E Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.43 Binding ≤ 10μM
M3K9-1-E Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic Eukaryotes 138 0.40 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 830 0.35 Binding ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 4800 0.31 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 4000 0.31 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 1720 0.34 Functional ≤ 10μM
Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 3200 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCC2A_RAT P11275 CaM Kinase II Alpha, Rat 184 0.39 Binding ≤ 1μM
KCC2A_HUMAN Q9UQM7 CaM Kinase II Alpha, Human 184 0.39 Binding ≤ 1μM
KCC2B_HUMAN Q13554 CaM Kinase II Beta, Human 184 0.39 Binding ≤ 1μM
KCC2D_HUMAN Q13557 CaM Kinase II Delta, Human 184 0.39 Binding ≤ 1μM
KCC2G_HUMAN Q13555 CaM Kinase II Gamma, Human 184 0.39 Binding ≤ 1μM
KGP1_BOVIN P00516 CGMP-dependent Protein Kinase 1 Alpha, Bovin 650 0.36 Binding ≤ 1μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 830 0.35 Binding ≤ 1μM
M3K11_HUMAN Q16584 Mitogen-activated Protein Kinase Kinase Kinase 11, Human 49 0.43 Binding ≤ 1μM
M3K9_HUMAN P80192 Mitogen-activated Protein Kinase Kinase Kinase 9, Human 138 0.40 Binding ≤ 1μM
KPCA_RAT P05696 Protein Kinase C Alpha, Rat 680 0.36 Binding ≤ 1μM
KPCB_RAT P68403 Protein Kinase C Beta, Rat 680 0.36 Binding ≤ 1μM
KPCD_RAT P09215 Protein Kinase C Delta, Rat 680 0.36 Binding ≤ 1μM
KPCE_RAT P09216 Protein Kinase C Epsilon, Rat 680 0.36 Binding ≤ 1μM
KPCL_RAT Q64617 Protein Kinase C Eta, Rat 680 0.36 Binding ≤ 1μM
KPCG_RAT P63319 Protein Kinase C Gamma, Rat 680 0.36 Binding ≤ 1μM
KPCT_RAT Q9WTQ0 Protein Kinase C Theta, Rat 680 0.36 Binding ≤ 1μM
KPCZ_RAT P09217 Protein Kinase C Zeta, Rat 680 0.36 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 61 0.42 Binding ≤ 1μM
CTRB1_HUMAN P17538 Beta-chymotrypsin, Human 10000 0.29 Binding ≤ 10μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 8000 0.30 Binding ≤ 10μM
KCC2A_RAT P11275 CaM Kinase II Alpha, Rat 184 0.39 Binding ≤ 10μM
KCC2A_HUMAN Q9UQM7 CaM Kinase II Alpha, Human 184 0.39 Binding ≤ 10μM
KCC2B_HUMAN Q13554 CaM Kinase II Beta, Human 184 0.39 Binding ≤ 10μM
KCC2D_HUMAN Q13557 CaM Kinase II Delta, Human 184 0.39 Binding ≤ 10μM
KCC2G_HUMAN Q13555 CaM Kinase II Gamma, Human 184 0.39 Binding ≤ 10μM
KGP1_BOVIN P00516 CGMP-dependent Protein Kinase 1 Alpha, Bovin 650 0.36 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 830 0.35 Binding ≤ 10μM
MDH_THETH P10584 Malate Dehydrogenase, Theth 8000 0.30 Binding ≤ 10μM
M3K11_HUMAN Q16584 Mitogen-activated Protein Kinase Kinase Kinase 11, Human 49 0.43 Binding ≤ 10μM
M3K9_HUMAN P80192 Mitogen-activated Protein Kinase Kinase Kinase 9, Human 138 0.40 Binding ≤ 10μM
MYLK_CHICK P11799 Myosin Light Chain Kinase, Smooth Muscle, Chick 2800 0.32 Binding ≤ 10μM
AMPH_ECOLI P0AD70 Penicillin-binding Protein AmpH, Ecoli 8000 0.30 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 2450 0.33 Binding ≤ 10μM
KPCA_RAT P05696 Protein Kinase C Alpha, Rat 680 0.36 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 2450 0.33 Binding ≤ 10μM
KPCB_RAT P68403 Protein Kinase C Beta, Rat 680 0.36 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 2450 0.33 Binding ≤ 10μM
KPCD_RAT P09215 Protein Kinase C Delta, Rat 680 0.36 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 2450 0.33 Binding ≤ 10μM
KPCE_RAT P09216 Protein Kinase C Epsilon, Rat 680 0.36 Binding ≤ 10μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 2450 0.33 Binding ≤ 10μM
KPCL_RAT Q64617 Protein Kinase C Eta, Rat 680 0.36 Binding ≤ 10μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 2450 0.33 Binding ≤ 10μM
KPCG_RAT P63319 Protein Kinase C Gamma, Rat 680 0.36 Binding ≤ 10μM
KPCI_HUMAN P41743 Protein Kinase C Iota, Human 2450 0.33 Binding ≤ 10μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 2450 0.33 Binding ≤ 10μM
KPCD3_HUMAN O94806 Protein Kinase C Nu, Human 2450 0.33 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 2450 0.33 Binding ≤ 10μM
KPCT_RAT Q9WTQ0 Protein Kinase C Theta, Rat 680 0.36 Binding ≤ 10μM
KPCZ_HUMAN Q05513 Protein Kinase C Zeta, Human 2450 0.33 Binding ≤ 10μM
KPCZ_RAT P09217 Protein Kinase C Zeta, Rat 680 0.36 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 61 0.42 Binding ≤ 10μM
GLI1_HUMAN P08151 Zinc Finger Protein GLI1, Human 1800 0.34 Binding ≤ 10μM
GLI2_HUMAN P10070 Zinc Finger Protein GLI2, Human 2700 0.32 Binding ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 4800 0.31 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1720 0.34 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 3200 0.32 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 4000 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
Activation of Matrix Metalloproteinases
Activation of NF-kappaB in B cells
Apoptotic cleavage of cellular proteins
Ca2+ pathway
Calmodulin induced events
cGMP effects
Cobalamin (Cbl, vitamin B12) transport and metabolism
CREB phosphorylation through the activation of CaMKII
CREB phosphorylation through the activation of Ras
DAG and IP3 signaling
Depolymerisation of the Nuclear Lamina
Disinhibition of SNARE formation
Downstream TCR signaling
Effects of PIP2 hydrolysis
EGFR Transactivation by Gastrin
FCERI mediated NF-kB activation
G alpha (z) signalling events
GPVI-mediated activation cascade
HSF1-dependent transactivation
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-7 signaling
Netrin-1 signaling
p75NTR recruits signalling complexes
Rap1 signalling
Ras activation uopn Ca2+ infux through NMDA receptor
Regulation of KIT signaling
Response to elevated platelet cytosolic Ca2+
Role of phospholipids in phagocytosis
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 AMPA receptors
Trafficking of GluR2-containing AMPA receptors
Unblocking of NMDA receptor, glutamate binding and activation
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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