UCSF

ZINC49067241

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 31 Yes

Popular Name: 7-[3-(trifluoromethyl)-2-pyridyl]-N-[5-(trifluoromethyl)-2-pyridyl]-1,8-naphthyridin-4-amine 7-[3-(trifluoromethyl)-2-pyridyl…

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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) 4.86 11.14 -17.75 1 5 0 64 435.331 5 ↓
Lo Low (pH 4.5-6) 4.86 11.6 -34.03 2 5 1 65 436.339 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK03-1-E MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.27 Binding ≤ 10μM
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK03_HUMAN P27361 MAP Kinase ERK1, Human 980 0.27 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 3.25 0.38 Binding ≤ 1μM
MK03_HUMAN P27361 MAP Kinase ERK1, Human 980 0.27 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 3.25 0.38 Binding ≤ 10μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 2.2 0.39 Functional ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 3.2 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the AP-1 family of transcription factors
Advanced glycosylation endproduct receptor signaling
ERK/MAPK targets
ERK1 activation
ERKs are inactivated
FCERI mediated MAPK activation
Gastrin-CREB signalling pathway via PKC and MAPK
Growth hormone receptor signaling
ISG15 antiviral mechanism
NCAM signaling for neurite out-growth
Negative regulation of FGFR signaling
Oncogene Induced Senescence
Oxidative Stress Induced Senescence
Regulation of actin dynamics for phagocytic cup formation
Regulation of HSF1-mediated heat shock response
RNA Polymerase I Promoter Opening
Senescence-Associated Secretory Phenotype (SASP)
Signal attenuation
Signal transduction by L1
Signaling by FGFR
Thrombin signalling through proteinase activated receptors (PARs)
TRP channels

Rings

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

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