UCSF

ZINC03620786

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2004 29 Yes

Popular Name: Reversine Reversine

Find On: PubMed — Wikipedia — Google

CAS Number: 656820-32-5

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) 4.78 11.12 -11.27 3 8 0 91 393.495 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.55e-02 g/l DrugBank-experimental
Target Adenosine Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 660 0.30 Binding ≤ 10μM
MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 660 0.30 Binding ≤ 1μM
MP2K1_MOUSE P31938 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Mouse 8 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 660 0.30 Binding ≤ 10μM
MP2K1_MOUSE P31938 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Mouse 8 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
ERK1 activation
G alpha (i) signalling events
Interleukin-1 signaling
MEK activation
RAF phosphorylates MEK
Signal transduction by L1
Signaling by FGFR

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

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