UCSF

ZINC20149026

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2008 21 Yes

Popular Name: N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide N,N-dimethyl-4-(4-phenyl-1H-pyra…

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CAS Number: 321553-20-2

Other Names:

MFCD00141873

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) 2.23 6.24 -15.88 2 5 0 65 280.331 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.26e-01 g/l DrugBank-experimental
melting_point 118 - 120 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK01_HUMAN P28482 MAP Kinase ERK2, Human 2300 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the AP-1 family of transcription factors
Advanced glycosylation endproduct receptor signaling
CREB phosphorylation through the activation of Ras
ERK/MAPK targets
ERK2 activation
ERKs are inactivated
FCERI mediated MAPK activation
Gastrin-CREB signalling pathway via PKC and MAPK
Golgi Cisternae Pericentriolar Stack Reorganization
Growth hormone receptor signaling
NCAM signaling for neurite out-growth
Negative regulation of FGFR signaling
Oncogene Induced Senescence
Oxidative Stress Induced Senescence
phospho-PLA2 pathway
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
Thrombin signalling through proteinase activated receptors (PARs)

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

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