UCSF

ZINC19632753

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 5th, 2008 14 No

Popular Name: Aminophosphonoheptanoic acid Aminophosphonoheptanoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 81338-24-1 , 85797-13-3

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) -2.74 0.62 -69.16 4 6 -1 128 224.173 7 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Anticonvulsant IBScreen Bioactives
mechanism NMDA antagonist IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-1-E Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 730 0.61 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 730 0.61 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 912 0.60 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 800 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 320 0.65 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 1000 0.60 Binding ≤ 1μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 320 0.65 Binding ≤ 1μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 320 0.65 Binding ≤ 1μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 730 0.61 Binding ≤ 1μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 320 0.65 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 730 0.61 Binding ≤ 1μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 320 0.65 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 730 0.61 Binding ≤ 1μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 320 0.65 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 730 0.61 Binding ≤ 1μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 320 0.65 Binding ≤ 1μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 320 0.65 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 1000 0.60 Binding ≤ 10μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 320 0.65 Binding ≤ 10μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 320 0.65 Binding ≤ 10μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 730 0.61 Binding ≤ 10μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 320 0.65 Binding ≤ 10μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 320 0.65 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 730 0.61 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 730 0.61 Binding ≤ 10μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 320 0.65 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 730 0.61 Binding ≤ 10μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 320 0.65 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 770 0.61 Functional ≤ 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% )