UCSF

ZINC03797383

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 25 No

Popular Name: Gavestinel Gavestinel

Find On: PubMed — Wikipedia — Google

CAS Numbers: 153436-22-7 , 153436-22-7; 153436-38-5 , 153436-38-5

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) 4.51 9.11 -42.56 2 5 -1 85 374.203 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 1 0.50 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 15 0.44 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 3), Other Other 15 0.44 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 262 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 15.2 0.44 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 15.2 0.44 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 15 0.44 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 262 0.37 Functional ≤ 10μM

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