UCSF

ZINC13524440

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 29 Yes

Popular Name: ML-3403 ML-3403

Find On: PubMed — Wikipedia — Google

Other Names:

DNC004092

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) 5.22 11.73 -7.19 2 4 0 54 404.514 6 ↓
Mid Mid (pH 6-8) 5.22 12.41 -89.76 4 4 2 56 406.53 6 ↓
Mid Mid (pH 6-8) 5.22 12.09 -38.63 3 4 1 55 405.522 6 ↓
Mid Mid (pH 6-8) 5.22 12.1 -33.36 3 4 1 55 405.522 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.31 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.29 Binding ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 380 0.31 Binding ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.29 Binding ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.31 Binding ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.29 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 380 0.31 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.29 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.36 Functional ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.29 Functional ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.36 Functional ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.29 Functional ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.36 Functional ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.29 Functional ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.36 Functional ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.29 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 39 0.36 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 44 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 380 0.31 Binding ≤ 1μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 380 0.31 Binding ≤ 1μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 380 0.31 Binding ≤ 1μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 380 0.31 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 380 0.31 Binding ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 380 0.31 Binding ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 380 0.31 Binding ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 380 0.31 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 160 0.33 Functional ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 160 0.33 Functional ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 160 0.33 Functional ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 160 0.33 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 160 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
ADP signalling through P2Y purinoceptor 1
CDO in myogenesis
DSCAM interactions
ERK/MAPK targets
KSRP destabilizes mRNA
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
VEGFA-VEGFR2 Pathway

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

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