UCSF

ZINC13606792

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 31 Yes

Popular Name: (3S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-butanoyl-3,4-dihydro-1H-isoquinoline-3-carboxa (3S)-N-[3-[4-(3-aminopropylamino…

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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) 0.34 8.37 -189.02 8 7 3 110 434.649 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 370 0.29 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 370 0.29 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 370 0.29 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 370 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 370 0.29 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 370 0.29 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 370 0.29 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 370 0.29 Binding ≤ 1μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 370 0.29 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 370 0.29 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 370 0.29 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 370 0.29 Binding ≤ 10μM

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