UCSF

ZINC18230030

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2008 21 No

Popular Name: Indirubin-3'-monoxime Indirubin-3'-monoxime

Find On: PubMed — Wikipedia — Google

CAS Number: 160807-49-8

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) 3.29 3.95 -13.94 3 5 0 81 277.283 0 ↓
Ref Reference (pH 7) 3.29 3.81 -10.8 3 5 0 81 277.283 0 ↓
Ref Reference (pH 7) 2.87 3.43 -27.2 4 5 1 79 278.291 2 ↓
Ref Reference (pH 7) 2.78 5.01 -13.37 2 5 0 74 277.283 2 ↓
Ref Reference (pH 7) 2.78 5.01 -13.38 2 5 0 74 277.283 2 ↓
Hi High (pH 8-9.5) 3.71 4.08 -50.54 2 5 -1 84 276.275 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.17e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.36 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.38 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
CCNB-1-E G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.52 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.52 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.52 Binding ≤ 10μM
CD5R1-1-E Cyclin-dependent Kinase 5 Regulatory Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.47 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.47 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.50 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.51 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 22 0.51 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 22 0.51 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 430 0.42 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 100 0.47 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 501 0.42 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 600 0.41 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 4800 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 180 0.45 Binding ≤ 1μM
CD5R1_HUMAN Q15078 Cyclin-dependent Kinase 5 Regulatory Subunit 1, Human 100 0.47 Binding ≤ 1μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 100 0.47 Binding ≤ 1μM
CCNB_MARGL P15206 G2/mitotic-specific Cyclin B, Margl 180 0.45 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 180 0.45 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 180 0.45 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 18 0.52 Binding ≤ 1μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 22 0.51 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 22 0.51 Binding ≤ 1μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 100 0.47 Binding ≤ 1μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 300 0.43 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 33 0.50 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 430 0.42 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 180 0.45 Binding ≤ 10μM
CD5R1_HUMAN Q15078 Cyclin-dependent Kinase 5 Regulatory Subunit 1, Human 100 0.47 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 100 0.47 Binding ≤ 10μM
CCNB_MARGL P15206 G2/mitotic-specific Cyclin B, Margl 180 0.45 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 180 0.45 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 180 0.45 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 18 0.52 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 22 0.51 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 22 0.51 Binding ≤ 10μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 100 0.47 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 4000 0.36 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 2300 0.38 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 300 0.43 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 33 0.50 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 430 0.42 Binding ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 4800 0.35 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1100 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NIMA Kinases NEK9, NEK6, NEK7
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
APC/C:Cdc20 mediated degradation of Cyclin B
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin B2 mediated events
Degradation of beta-catenin by the destruction complex
Depolymerisation of the Nuclear Lamina
disassembly of the destruction complex and recruitment of AXIN to the membrane
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
ERK1 activation
G0 and Early G1
G1/S-Specific Transcription
G2/M DNA replication checkpoint
Golgi Cisternae Pericentriolar Stack Reorganization
Inhibition of PKR
ISG15 antiviral mechanism
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
misspliced GSK3beta mutants stabilize beta-catenin
Mitotic Prometaphase
Nuclear Pore Complex (NPC) Disassembly
Phosphorylation of Emi1
Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com
Phosphorylation of the APC/C
Polo-like kinase mediated events
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
Separation of Sister Chromatids
Signaling by ERBB2
T41 mutants of beta-catenin aren't phosphorylated
truncations of AMER1 destabilize the destruction complex
XBP1(S) activates chaperone genes

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