UCSF

ZINC06116353

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2006 16 Yes

Popular Name: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline 8a-phenyl-2,3,4,4a,5,6,7,8-octah…

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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) 3.94 0.3 -33.77 2 1 1 16 216.348 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 159 0.59 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 159 0.59 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 159 0.59 Binding ≤ 10μM
NMDE2-5-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 159 0.59 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 159 0.59 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 159 0.59 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 159 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 158.7 0.59 Binding ≤ 1μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 158.7 0.59 Binding ≤ 1μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 158.7 0.59 Binding ≤ 1μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 158.7 0.59 Binding ≤ 1μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 158.7 0.59 Binding ≤ 1μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 158.7 0.59 Binding ≤ 1μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 158.7 0.59 Binding ≤ 1μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 158.7 0.59 Binding ≤ 10μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 158.7 0.59 Binding ≤ 10μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 158.7 0.59 Binding ≤ 10μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 158.7 0.59 Binding ≤ 10μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 158.7 0.59 Binding ≤ 10μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 158.7 0.59 Binding ≤ 10μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 158.7 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of CaMKII
EPHB-mediated forward signaling
Ras activation uopn Ca2+ infux through NMDA receptor
Unblocking of NMDA receptor, glutamate binding and activation

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