UCSF

ZINC28476349

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 31 Yes

Popular Name: N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl] N-[(1R)-2-[3-[4-(3-aminopropylam…

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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) 0.03 4.03 -198.44 10 8 3 139 438.637 18 ↓
Hi High (pH 8-9.5) 0.03 3.5 -126.55 9 8 2 138 437.629 18 ↓
Hi High (pH 8-9.5) 0.03 2.46 -117.26 9 8 2 135 437.629 18 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-4-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
GRIA4-5-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #5 Of 5), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 70 0.32 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 70 0.32 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 70 0.32 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 70 0.32 Binding ≤ 1μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 70 0.32 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 70 0.32 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 70 0.32 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 70 0.32 Binding ≤ 10μM

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

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