UCSF

ZINC40393014

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 31 No

Popular Name: 3-hydroxypropyl(methoxy)BLAHone 3-hydroxypropyl(methoxy)BLAHone

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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) 3.76 7.55 -16.08 2 5 0 63 412.489 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
M3K11-1-E Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 87 0.32 Binding ≤ 10μM
M3K9-1-E Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic Eukaryotes 101 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
M3K11_HUMAN Q16584 Mitogen-activated Protein Kinase Kinase Kinase 11, Human 87 0.32 Binding ≤ 1μM
M3K9_HUMAN P80192 Mitogen-activated Protein Kinase Kinase Kinase 9, Human 101 0.32 Binding ≤ 1μM
M3K11_HUMAN Q16584 Mitogen-activated Protein Kinase Kinase Kinase 11, Human 87 0.32 Binding ≤ 10μM
M3K9_HUMAN P80192 Mitogen-activated Protein Kinase Kinase Kinase 9, Human 101 0.32 Binding ≤ 10μM

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