UCSF

ZINC43103796

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 32 No

Popular Name: CH-4987655 CH-4987655

Find On: PubMed — Wikipedia — Google

Other Names:

RO-4987655

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) 3.22 6.5 -15.67 3 8 0 100 565.286 8 ↓
Ref Reference (pH 7) 3.29 3.38 -11.49 3 8 0 104 565.286 8 ↓

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 9 0.35 Binding ≤ 10μM
Z103216-1-O C32 (cluster #1 Of 1), Other Other 8 0.35 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 2 0.38 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 0.24 0.42 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 0.24 0.42 Binding ≤ 10μM
Z103216 Z103216 C32 8.4 0.35 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1.7 0.38 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

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

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