ZINC 12

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	72	0.62	Binding ≤ 10μM
NMD3A-2-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
NMD3B-2-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic	Eukaryotes	72	0.62	Binding ≤ 10μM
NMDE1-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
NMDE2-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
NMDE3-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
NMDE4-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic	Eukaryotes	131	0.60	Binding ≤ 10μM
NMDZ1-4-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
Z104302-3-O	Glutamate NMDA Receptor (cluster #3 Of 7), Other	Other	837	0.53	Binding ≤ 10μM
Z104302-1-O	Glutamate NMDA Receptor (cluster #1 Of 3), Other	Other	80	0.62	Functional ≤ 10μM
Z50597-2-O	Rattus Norvegicus (cluster #2 Of 12), Other	Other	800	0.53	Functional ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.22	-0.53	-63.96	3	7	-1	120	251.199	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.22	1.55	-134.72	2	7	-2	120	250.191	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.22	0.59	-145.65	2	7	-2	123	250.191	5	↓ MOL2 SDF SMILES Flexibase

22033348

Analogs

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Popular Name: (R)-cpp (R)-cpp

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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	72	0.62	Binding ≤ 10μM
NMD3A-2-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic	Eukaryotes	86	0.62	Binding ≤ 10μM
NMD3A-2-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
NMD3B-2-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic	Eukaryotes	72	0.62	Binding ≤ 10μM
NMD3B-2-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic	Eukaryotes	86	0.62	Binding ≤ 10μM
NMDE1-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	86	0.62	Binding ≤ 10μM
NMDE1-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
NMDE2-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic	Eukaryotes	86	0.62	Binding ≤ 10μM
NMDE2-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
NMDE3-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic	Eukaryotes	86	0.62	Binding ≤ 10μM
NMDE3-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
NMDE4-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic	Eukaryotes	131	0.60	Binding ≤ 10μM
NMDE4-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic	Eukaryotes	3160	0.48	Binding ≤ 10μM
NMDZ1-4-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	86	0.62	Binding ≤ 10μM
NMDZ1-4-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	600	0.54	Binding ≤ 10μM
GRIA1-3-E	Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1600	0.51	Functional ≤ 10μM
GRIA2-3-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic	Eukaryotes	1600	0.51	Functional ≤ 10μM
GRIA3-2-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1600	0.51	Functional ≤ 10μM
GRIA4-2-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1600	0.51	Functional ≤ 10μM
Z104302-3-O	Glutamate NMDA Receptor (cluster #3 Of 7), Other	Other	50	0.64	Binding ≤ 10μM
Z104302-3-O	Glutamate NMDA Receptor (cluster #3 Of 7), Other	Other	837	0.53	Binding ≤ 10μM
Z104302-1-O	Glutamate NMDA Receptor (cluster #1 Of 3), Other	Other	80	0.62	Functional ≤ 10μM
Z50597-2-O	Rattus Norvegicus (cluster #2 Of 12), Other	Other	800	0.53	Functional ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.22	-0.58	-64.39	3	7	-1	120	251.199	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.22	1.56	-134.79	2	7	-2	120	250.191	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.22	0.54	-145.88	2	7	-2	123	250.191	5	↓ MOL2 SDF SMILES Flexibase

19632753

Analogs

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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

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

19632758

Analogs

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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
NMD3A-2-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic	Eukaryotes	461	0.63	Binding ≤ 10μM
NMD3B-2-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic	Eukaryotes	320	0.65	Binding ≤ 10μM
NMD3B-2-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic	Eukaryotes	461	0.63	Binding ≤ 10μM
NMDE1-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	461	0.63	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
NMDE2-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic	Eukaryotes	461	0.63	Binding ≤ 10μM
NMDE3-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic	Eukaryotes	320	0.65	Binding ≤ 10μM
NMDE3-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic	Eukaryotes	461	0.63	Binding ≤ 10μM
NMDE4-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic	Eukaryotes	730	0.61	Binding ≤ 10μM
NMDE4-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2660	0.56	Binding ≤ 10μM
NMDZ1-4-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	320	0.65	Binding ≤ 10μM
NMDZ1-4-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	461	0.63	Binding ≤ 10μM
Z104302-3-O	Glutamate NMDA Receptor (cluster #3 Of 7), Other	Other	912	0.60	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

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.74	0.63	-68.99	4	6	-1	128	224.173	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = A2AIR5-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'A2AIR5-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=A2AIR5-1-E&target.type=B10&filter.purchasability=purchasable

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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        "target.name": "A2AIR5-1-E",        
        "target.type": "B10"        

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