UCSF

ZINC13489844

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 17 Yes

Popular Name: 1,2,3,4-Tetrahydro-2-(2-methyl-4-pyridinyl)-isoquinoline 1,2,3,4-Tetrahydro-2-(2-methyl-4…

Find On: PubMed — Wikipedia — Google

CAS Number: 524718-04-5

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) 2.58 7 -31.53 1 2 1 17 225.315 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3A-6-E Glutamate [NMDA] Receptor Subunit 3A (cluster #6 Of 6), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
NMD3B-6-E Glutamate [NMDA] Receptor Subunit 3B (cluster #6 Of 6), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 5700 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 8 0.67 Binding ≤ 1μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 8 0.67 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 8 0.67 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 8 0.67 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 5700 0.43 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 8 0.67 Binding ≤ 10μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 8 0.67 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 8 0.67 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 8 0.67 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% )

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