UCSF

ZINC27648413

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 34 Yes

Popular Name: N-[(1R)-2-[8-(3-aminopropylamino)octylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]cyclohexanecarb N-[(1R)-2-[8-(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) 3.20 7.93 -128.71 8 7 2 123 476.706 17 ↓
Hi High (pH 8-9.5) 3.20 7.56 -59.69 7 7 1 121 475.698 17 ↓
Hi High (pH 8-9.5) 3.20 6.52 -63.57 7 7 1 118 475.698 17 ↓

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 78 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 240 0.27 Binding ≤ 1μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 240 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of AMPA receptors
Trafficking of AMPA receptors
Trafficking of GluR2-containing AMPA receptors
Unblocking of NMDA receptor, glutamate binding and activation

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