UCSF

ZINC53314078

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 25 Yes

Popular Name: 1-[4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodo-anilino)-1-methyl-pyrrol-2-yl]ethanone 1-[4-(3-aminoazetidine-1-carbony…

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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) 1.97 6.63 -66.27 4 6 1 82 457.267 4 ↓
Mid Mid (pH 6-8) 1.97 6.32 -13.44 3 6 0 80 456.259 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 39 0.41 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 37 0.42 Functional ≤ 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 7 0.46 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 7 0.46 Binding ≤ 10μM
Z103203 Z103203 A375 39 0.41 Functional ≤ 10μM
Z80099 Z80099 COLO 205 (Colon Adenocarcinoma Cells) 37 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ERK1 activation
Interleukin-1 signaling
MEK activation
RAF phosphorylates MEK
Signal transduction by L1
Signaling by FGFR
Uptake and function of anthrax toxins

Rings

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

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