UCSF

ZINC04335977

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2005 17 Yes

Popular Name: Dibenzo[cd,g]indazol-6(2H)-one Dibenzo[cd,g]indazol-6(2H)-one

Find On: PubMed — Wikipedia — Google

CAS Numbers: 129-56-6 , [129-56-6]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.48 6.16 -10.65 1 3 0 46 220.231 0 ↓
Mid Mid (pH 6-8) 3.49 4.15 -24.93 1 3 0 46 220.231 0 ↓
Mid Mid (pH 6-8) 3.48 6.17 -10.96 1 3 0 46 220.231 0 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Antineoplastic agent ZereneX Building Blocks
ALOGPS_SOLUBILITY 1.86e-01 g/l DrugBank-experimental
MP 236 - 238 Enamine Building Blocks
MP 236...238 Enamine Building Blocks
MP 279 - 281 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity >98% Fluorochem
biological_use Antineoplastic agent IBScreen Bioactives
Target JNK Selleck Chemicals
Therapy Kinase inhibitors: JNK inhibitor SMDC Life Kinase
mechanism Selective c-Jun N-terminal kinase (JNK) inhibitor IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAK1-2-E Adaptor-associated Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 35 0.61 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 980 0.49 Binding ≤ 10μM
AURKC-2-E Serine/threonine-protein Kinase Aurora-C (cluster #2 Of 2), Eukaryotic Eukaryotes 5300 0.43 Binding ≤ 10μM
BMP2K-2-E BMP-2-inducible Protein Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.63 Binding ≤ 10μM
CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.56 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 3200 0.45 Binding ≤ 10μM
CLK2-2-E Dual Specificity Protein Kinase CLK2 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.54 Binding ≤ 10μM
CLK4-2-E Dual Specificity Protein Kinase CLK4 (cluster #2 Of 2), Eukaryotic Eukaryotes 260 0.54 Binding ≤ 10μM
DAPK2-2-E Death-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.51 Binding ≤ 10μM
DAPK3-2-E Death-associated Protein Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 410 0.53 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.42 Binding ≤ 10μM
EPHA3-2-E Ephrin Type-A Receptor 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.44 Binding ≤ 10μM
GAK-2-E Serine/threonine-protein Kinase GAK (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.61 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 957 0.50 Binding ≤ 10μM
KC1E-2-E Casein Kinase I Epsilon (cluster #2 Of 2), Eukaryotic Eukaryotes 3100 0.45 Binding ≤ 10μM
KC1G1-2-E Casein Kinase I Gamma 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3700 0.45 Binding ≤ 10μM
KCC1A-2-E CaM Kinase I Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
KCC1D-2-E CaM Kinase I Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.48 Binding ≤ 10μM
KCC1G-2-E CaM Kinase I Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.44 Binding ≤ 10μM
KKCC2-2-E CaM-kinase Kinase Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.42 Binding ≤ 10μM
KS6A2-2-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.47 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.48 Binding ≤ 10μM
MARK2-2-E MAP/microtubule Affinity-regulating Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.47 Binding ≤ 10μM
MK08-5-E Mitogen-activated Protein Kinase 8 (cluster #5 Of 5), Eukaryotic Eukaryotes 40 0.61 Binding ≤ 10μM
MK09-3-E C-Jun N-terminal Kinase 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 84 0.58 Binding ≤ 10μM
MK10-2-E C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 90 0.58 Binding ≤ 10μM
MK12-2-E MAP Kinase P38 Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 2400 0.46 Binding ≤ 10μM
MKNK2-2-E MAP Kinase Signal-integrating Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
PHKG2-2-E Phosphorylase Kinase Gamma Subunit 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 480 0.52 Binding ≤ 10μM
PIM2-2-E Serine/threonine-protein Kinase PIM2 (cluster #2 Of 2), Eukaryotic Eukaryotes 460 0.52 Binding ≤ 10μM
PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.50 Binding ≤ 10μM
SLK-2-E Serine/threonine-protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
ST17A-2-E Serine/threonine-protein Kinase 17A (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
ST38L-2-E Serine/threonine-protein Kinase 38-like (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
STK16-1-E Serine/threonine-protein Kinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.52 Binding ≤ 10μM
STK3-2-E Serine/threonine-protein Kinase MST2 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.55 Binding ≤ 10μM
STK4-2-E Serine/threonine-protein Kinase MST1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.47 Binding ≤ 10μM
TNIK-2-E TRAF2- And NCK-interacting Kinase (cluster #2 Of 2), Eukaryotic Eukaryotes 480 0.52 Binding ≤ 10μM
TTK-2-E Dual Specificity Protein Kinase TTK (cluster #2 Of 2), Eukaryotic Eukaryotes 98 0.58 Binding ≤ 10μM
ULK3-2-E Serine/threonine-protein Kinase ULK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.51 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AAK1_HUMAN Q2M2I8 Adaptor-associated Kinase, Human 35 0.61 Binding ≤ 1μM
BMP2K_HUMAN Q9NSY1 BMP-2-inducible Protein Kinase, Human 25 0.63 Binding ≤ 1μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 100 0.58 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 40 0.61 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 22 0.63 Binding ≤ 1μM
DAPK2_HUMAN Q9UIK4 Death-associated Protein Kinase 2, Human 610 0.51 Binding ≤ 1μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 410 0.53 Binding ≤ 1μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 300 0.54 Binding ≤ 1μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 260 0.54 Binding ≤ 1μM
TTK_HUMAN P33981 Dual Specificity Protein Kinase TTK, Human 98 0.58 Binding ≤ 1μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 1000 0.49 Binding ≤ 1μM
PHKG2_HUMAN P15735 Phosphorylase Kinase Gamma Subunit 2, Human 480 0.52 Binding ≤ 1μM
STK16_HUMAN O75716 Serine/threonine-protein Kinase 16, Human 510 0.52 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 980 0.49 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 38 0.61 Binding ≤ 1μM
STK3_MOUSE Q9JI10 Serine/threonine-protein Kinase MST2, Mouse 220 0.55 Binding ≤ 1μM
CDK16_HUMAN Q00536 Serine/threonine-protein Kinase PCTAIRE-1, Human 180 0.56 Binding ≤ 1μM
PIM2_HUMAN Q9P1W9 Serine/threonine-protein Kinase PIM2, Human 460 0.52 Binding ≤ 1μM
PLK4_HUMAN O00444 Serine/threonine-protein Kinase PLK4, Human 770 0.50 Binding ≤ 1μM
TNIK_HUMAN Q9UKE5 TRAF2- And NCK-interacting Kinase, Human 480 0.52 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 957 0.50 Binding ≤ 1μM
ULK3_MOUSE Q3U3Q1 ULK3 Kinase, Mouse 680 0.51 Binding ≤ 1μM
AAK1_HUMAN Q2M2I8 Adaptor-associated Kinase, Human 35 0.61 Binding ≤ 10μM
BMP2K_HUMAN Q9NSY1 BMP-2-inducible Protein Kinase, Human 25 0.63 Binding ≤ 10μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 100 0.58 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 40 0.61 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 22 0.63 Binding ≤ 10μM
KCC1A_HUMAN Q14012 CaM Kinase I Alpha, Human 4100 0.44 Binding ≤ 10μM
KCC1D_HUMAN Q8IU85 CaM Kinase I Delta, Human 1400 0.48 Binding ≤ 10μM
KCC1G_HUMAN Q96NX5 CaM Kinase I Gamma, Human 4200 0.44 Binding ≤ 10μM
KKCC2_HUMAN Q96RR4 CaM-kinase Kinase Beta, Human 7500 0.42 Binding ≤ 10μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 3100 0.45 Binding ≤ 10μM
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 3700 0.45 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 3200 0.45 Binding ≤ 10μM
DAPK2_HUMAN Q9UIK4 Death-associated Protein Kinase 2, Human 610 0.51 Binding ≤ 10μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 410 0.53 Binding ≤ 10μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 300 0.54 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 260 0.54 Binding ≤ 10μM
TTK_HUMAN P33981 Dual Specificity Protein Kinase TTK, Human 98 0.58 Binding ≤ 10μM
EPHA3_HUMAN P29320 Ephrin Type-A Receptor 3, Human 4000 0.44 Binding ≤ 10μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 8000 0.42 Binding ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 2400 0.46 Binding ≤ 10μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 1000 0.49 Binding ≤ 10μM
MARK2_HUMAN Q7KZI7 MAP/microtubule Affinity-regulating Kinase 2, Human 1800 0.47 Binding ≤ 10μM
PHKG2_HUMAN P15735 Phosphorylase Kinase Gamma Subunit 2, Human 480 0.52 Binding ≤ 10μM
KS6A2_HUMAN Q15349 Ribosomal Protein S6 Kinase Alpha 2, Human 2200 0.47 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 1700 0.48 Binding ≤ 10μM
STK16_HUMAN O75716 Serine/threonine-protein Kinase 16, Human 510 0.52 Binding ≤ 10μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 2100 0.47 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 2300 0.46 Binding ≤ 10μM
ST38L_HUMAN Q9Y2H1 Serine/threonine-protein Kinase 38-like, Human 2300 0.46 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 980 0.49 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 5300 0.43 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 38 0.61 Binding ≤ 10μM
STK4_HUMAN Q13043 Serine/threonine-protein Kinase MST1, Human 2200 0.47 Binding ≤ 10μM
STK3_MOUSE Q9JI10 Serine/threonine-protein Kinase MST2, Mouse 220 0.55 Binding ≤ 10μM
CDK16_HUMAN Q00536 Serine/threonine-protein Kinase PCTAIRE-1, Human 180 0.56 Binding ≤ 10μM
PIM2_HUMAN Q9P1W9 Serine/threonine-protein Kinase PIM2, Human 460 0.52 Binding ≤ 10μM
PLK4_HUMAN O00444 Serine/threonine-protein Kinase PLK4, Human 770 0.50 Binding ≤ 10μM
TNIK_HUMAN Q9UKE5 TRAF2- And NCK-interacting Kinase, Human 480 0.52 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 957 0.50 Binding ≤ 10μM
ULK3_MOUSE Q3U3Q1 ULK3 Kinase, Mouse 680 0.51 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of BIM and translocation to mitochondria
Activation of BMF and translocation to mitochondria
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
Activation of the pre-replicative complex
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
CDK-mediated phosphorylation and removal of Cdc6
CDO in myogenesis
Circadian Clock
CREB phosphorylation
CREB phosphorylation through the activation of Ras
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
DNA Damage/Telomere Stress Induced Senescence
DSCAM interactions
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
FCERI mediated MAPK activation
G0 and Early G1
G2 Phase
Gastrin-CREB signalling pathway via PKC and MAPK
Glycogen breakdown (glycogenolysis)
Golgi Associated Vesicle Biogenesis
Inhibition of PKR
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-7 signaling
ISG15 antiviral mechanism
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
Meiotic recombination
NCAM signaling for neurite out-growth
NOD1/2 Signaling Pathway
NRAGE signals death through JNK
NRIF signals cell death from the nucleus
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p38MAPK events
p53-Dependent G1 DNA Damage Response
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Recruitment of mitotic centrosome proteins and complexes
Recycling pathway of L1
Regulation of APC/C activators between G1/S and early anaphase
Regulation of PLK1 Activity at G2/M Transition
Role of DCC in regulating apoptosis
RSK activation
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Signaling by Hippo
VEGFA-VEGFR2 Pathway
WNT mediated activation of DVL

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

No pre-computed analogs available. Try a structural similarity search.