UCSF

ZINC25757829

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2009 17 Yes

Popular Name: MK-801 MK-801

Find On: PubMed — Wikipedia — Google

CAS Numbers: 121917-57-5 , 77086-21-6 , 77086-22-7

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) 3.48 6.6 -4.25 1 1 0 12 221.303 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0424179A2; EP0424179A3; EP0477050B1; EP0533517A1; EP0563916B1; EP0647137A1; EP0647641A1; EP0648744B1; EP0648762A2; EP0648762A3; EP0648769A1; EP0656359A1; EP0734381A1; EP0734381B1; EP0748320A1; EP0758329A1; EP0775140A1; EP0777659A1; EP0778831A1; EP079744 IBM Patent Data
Target GluR Selleck Chemicals
Target NMDA Selleck Chemicals

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 1 0.74 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
GRL1A-1-E Glutamate [NMDA] Receptor-like 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1700 0.48 Binding ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 29 0.62 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.66 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 7 0.67 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 1), Other Other 5800 0.43 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 58 0.60 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.44 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 6 0.68 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 54 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2 0.72 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 30.5 0.62 Binding ≤ 1μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 1.4 0.73 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 1.2 0.73 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 1.3 0.73 Binding ≤ 1μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 1.4 0.73 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 1.2 0.73 Binding ≤ 1μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 2.2 0.71 Binding ≤ 1μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 1.4 0.73 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 30.5 0.62 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 1.2 0.73 Binding ≤ 1μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 30.5 0.62 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 1.2 0.73 Binding ≤ 1μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 1.4 0.73 Binding ≤ 1μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 1.4 0.73 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 30.5 0.62 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 1.2 0.73 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 30.5 0.62 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 1.2 0.73 Binding ≤ 1μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 1.4 0.73 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 1.2 0.73 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 30.5 0.62 Binding ≤ 1μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 1.4 0.73 Binding ≤ 1μM
GRL1A_RAT Q91XQ4 Glutamate [NMDA] Receptor-like 1A, Rat 2.2 0.71 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 5.3 0.68 Binding ≤ 1μM
Z50594 Z50594 Mus Musculus 100 0.58 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2 0.72 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 30.5 0.62 Binding ≤ 10μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 1.4 0.73 Binding ≤ 10μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 1.2 0.73 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 1.3 0.73 Binding ≤ 10μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 2.2 0.71 Binding ≤ 10μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 1.4 0.73 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 1.2 0.73 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 1.2 0.73 Binding ≤ 10μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 1.4 0.73 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 30.5 0.62 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 1.2 0.73 Binding ≤ 10μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 1.4 0.73 Binding ≤ 10μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 30.5 0.62 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 1.2 0.73 Binding ≤ 10μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 1.4 0.73 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 30.5 0.62 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 1.2 0.73 Binding ≤ 10μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 1.4 0.73 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 30.5 0.62 Binding ≤ 10μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 1.4 0.73 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 1.2 0.73 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 30.5 0.62 Binding ≤ 10μM
GRL1A_RAT Q91XQ4 Glutamate [NMDA] Receptor-like 1A, Rat 2.2 0.71 Binding ≤ 10μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 5.3 0.68 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 100 0.58 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1700 0.48 Binding ≤ 10μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 9 0.66 Functional ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 3.4 0.70 Functional ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 29 0.62 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 67 0.59 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.44 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 54 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
Intrinsic Pathway
Ras activation uopn Ca2+ infux through NMDA receptor
Unblocking of NMDA receptor, glutamate binding and activation

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