UCSF

ZINC34403047

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 29th, 2009 19 Yes

Popular Name: (3S,4aS,6R,8aR)-6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic (3S,4aS,6R,8aR)-6-(2H-tetrazol-5…

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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) -0.99 4.4 -41.52 3 7 0 111 265.317 3 ↓
Mid Mid (pH 6-8) -0.99 4.36 -66.88 2 7 -1 110 264.309 3 ↓
Lo Low (pH 4.5-6) -0.99 4.36 -37.88 3 7 0 111 265.317 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 940 0.44 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 820 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 420 0.47 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 3320 0.40 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1390 0.43 Functional ≤ 10μM

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