UCSF

ZINC17836932

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2008 18 No

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) -1.43 -1.17 -46.83 4 7 -1 120 244.234 0
Mid Mid (pH 6-8) -0.62 -0.32 -18.85 5 7 0 117 245.242 0
Mid Mid (pH 6-8) -0.62 -0.29 -44.13 4 7 -1 114 244.234 0
Mid Mid (pH 6-8) -0.62 -0.32 -25.11 5 7 0 117 245.242 0
Mid Mid (pH 6-8) -0.62 -0.3 -47.56 4 7 -1 114 244.234 0

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.92e-01 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0630245B1; EP0693072A1; EP0711773A1; EP0831834A1; US5565448; US5591740; US5616577; US5621099; US5834609; US6103899; WO1993016703A1; WO1994024136A1; WO1996040147A1; WO1999015157A2 IBM Patent Data
PUBCHEM_PATENT_ID EP0630245B1; US5565448; US5616577; WO1993016703A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 725 0.48 Binding ≤ 10μM
CHK2-1-E Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 824 0.47 Binding ≤ 10μM
MP2K1-4-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 881 0.47 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 881 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 881 0.47 Binding ≤ 1μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 824 0.47 Binding ≤ 1μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 330 0.50 Binding ≤ 1μM
CHK2_HUMAN O96017 Serine/threonine-protein Kinase Chk2, Human 183 0.52 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 881 0.47 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 2500 0.44 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 824 0.47 Binding ≤ 10μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 3000 0.43 Binding ≤ 10μM
CHK2_HUMAN O96017 Serine/threonine-protein Kinase Chk2, Human 183 0.52 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 881 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the AP-1 family of transcription factors
Advanced glycosylation endproduct receptor signaling
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
CREB phosphorylation through the activation of Ras
ERK/MAPK targets
ERK1 activation
ERK2 activation
ERKs are inactivated
FCERI mediated MAPK activation
G2/M DNA damage checkpoint
Gastrin-CREB signalling pathway via PKC and MAPK
Golgi Cisternae Pericentriolar Stack Reorganization
GP1b-IX-V activation signalling
Growth hormone receptor signaling
Interleukin-1 signaling
MEK activation
NCAM signaling for neurite out-growth
Negative regulation of FGFR signaling
Oncogene Induced Senescence
Oxidative Stress Induced Senescence
phospho-PLA2 pathway
RAF activation
RAF phosphorylates MEK
Rap1 signalling
Recycling pathway of L1
Regulation of actin dynamics for phagocytic cup formation
Regulation of HSF1-mediated heat shock response
RSK activation
Senescence-Associated Secretory Phenotype (SASP)
Signal attenuation
Signal transduction by L1
Signaling by FGFR
Signaling by SCF-KIT
Stimuli-sensing channels
Thrombin signalling through proteinase activated receptors (PARs)
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A
Uptake and function of anthrax toxins

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

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