UCSF

ZINC28768623

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 14 No

Popular Name: USAN) USAN)

Find On: PubMed — Wikipedia — Google

CAS Number: 110347-85-8

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) -2.61 0.05 -70.08 3 6 -1 117 222.157 3 ↓

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 95 0.70 Binding ≤ 10μM
AA3R-6-E Adenosine Receptor A3 (cluster #6 Of 6), Eukaryotic Eukaryotes 967 0.60 Binding ≤ 10μM
GRINA-1-E Glutamate [NMDA] Receptor Associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.75 Binding ≤ 10μM
NMD3A-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic Eukaryotes 69 0.72 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 95 0.70 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 54 0.73 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 54 0.73 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 54 0.73 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 99 0.70 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 54 0.73 Binding ≤ 10μM
A2AIR5-1-E Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDE4-1-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDZ1-1-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 87 0.71 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 22 0.77 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 1100 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 967 0.60 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 29 0.75 Binding ≤ 1μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 95 0.70 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 29 0.75 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 1000 0.60 Binding ≤ 1μM
GRINA_HUMAN Q7Z429 Glutamate [NMDA] Receptor Associated Protein 1, Human 29 0.75 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 29 0.75 Binding ≤ 1μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 29 0.75 Binding ≤ 1μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 95 0.70 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 29 0.75 Binding ≤ 1μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 95 0.70 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 29 0.75 Binding ≤ 1μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 29 0.75 Binding ≤ 1μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 95 0.70 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 29 0.75 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 29 0.75 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 29 0.75 Binding ≤ 1μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 95 0.70 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 29 0.75 Binding ≤ 1μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 95 0.70 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 29 0.75 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 29 0.75 Binding ≤ 1μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 95 0.70 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 29 0.75 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 967 0.60 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 10000 0.50 Binding ≤ 10μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 95 0.70 Binding ≤ 10μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 1600 0.58 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 1000 0.60 Binding ≤ 10μM
GRINA_HUMAN Q7Z429 Glutamate [NMDA] Receptor Associated Protein 1, Human 29 0.75 Binding ≤ 10μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 10000 0.50 Binding ≤ 10μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 95 0.70 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 1600 0.58 Binding ≤ 10μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 95 0.70 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 10000 0.50 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 1600 0.58 Binding ≤ 10μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 10000 0.50 Binding ≤ 10μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 95 0.70 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 1600 0.58 Binding ≤ 10μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 95 0.70 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 29 0.75 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 1600 0.58 Binding ≤ 10μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 95 0.70 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 10000 0.50 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 1600 0.58 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 10000 0.50 Binding ≤ 10μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 95 0.70 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 1600 0.58 Binding ≤ 10μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 1600 0.58 Functional ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 1700 0.58 Functional ≤ 10μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 1600 0.58 Functional ≤ 10μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 1600 0.58 Functional ≤ 10μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 1600 0.58 Functional ≤ 10μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 1600 0.58 Functional ≤ 10μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 1600 0.58 Functional ≤ 10μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 1600 0.58 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1100 0.60 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
CREB phosphorylation through the activation of CaMKII
EPHB-mediated forward signaling
G alpha (i) signalling events
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.