UCSF

ZINC64550062

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 Yes

Popular Name: N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide N-[(3R,4S)-1-ethyl-4-[4-[3-(meth…

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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) 3.54 5.88 -80.48 2 7 0 99 465.641 8 ↓
Hi High (pH 8-9.5) 3.54 3.35 -48.55 1 7 -1 98 464.633 8 ↓
Lo Low (pH 4.5-6) 3.54 5.78 -65.17 3 7 1 97 466.649 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.26 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 1600 0.26 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2500 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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