UCSF

ZINC01489691

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2004 25 No

Popular Name: CI-1040 CI-1040

Find On: PubMed — Wikipedia — Google

CAS Numbers: 212631-79-3 , [212631-79-3]

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) 5.82 1.03 -13.98 2 4 0 50 478.664 6 ↓
Ref Reference (pH 7) 5.89 9.16 -5.26 2 4 0 54 478.664 6 ↓

Vendor Notes

Note Type Comments Provided By
Target MEK Selleck Chemicals

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 2 0.49 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.44 Binding ≤ 10μM
MP2K1-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 46 0.41 Functional ≤ 10μM
MP2K2-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 46 0.41 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 131 0.39 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 2 0.49 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 12 0.44 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 2 0.49 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 12 0.44 Binding ≤ 10μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 16 0.44 Functional ≤ 10μM
MP2K2_HUMAN P36507 Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human 16 0.44 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 131 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of Ras
ERK1 activation
ERK2 activation
GP1b-IX-V activation signalling
Interleukin-1 signaling
MEK activation
RAF activation
RAF phosphorylates MEK
Rap1 signalling
Signal transduction by L1
Signaling by FGFR
Stimuli-sensing channels
Uptake and function of anthrax toxins

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

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