ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1-2-E	Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	360	0.50	Binding ≤ 10μM
GRIA2-2-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #2 Of 4), Eukaryotic	Eukaryotes	360	0.50	Binding ≤ 10μM
GRIA3-2-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	360	0.50	Binding ≤ 10μM
GRIA4-2-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 5), Eukaryotic	Eukaryotes	360	0.50	Binding ≤ 10μM
GRIK1-2-E	Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2900	0.43	Binding ≤ 10μM
GRIK2-1-E	Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2900	0.43	Binding ≤ 10μM
GRIK3-1-E	Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2900	0.43	Binding ≤ 10μM
GRIK4-1-E	Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2900	0.43	Binding ≤ 10μM
GRIK5-1-E	Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	740	0.48	Binding ≤ 10μM
NMD3A-4-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #4 Of 6), Eukaryotic	Eukaryotes	390	0.50	Binding ≤ 10μM
NMD3B-4-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #4 Of 6), Eukaryotic	Eukaryotes	390	0.50	Binding ≤ 10μM
NMDE1-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	840	0.47	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	840	0.47	Binding ≤ 10μM
NMDE3-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	840	0.47	Binding ≤ 10μM
NMDE4-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #4 Of 6), Eukaryotic	Eukaryotes	390	0.50	Binding ≤ 10μM
NMDZ1-1-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	840	0.47	Binding ≤ 10μM
Z104302-5-O	Glutamate NMDA Receptor (cluster #5 Of 7), Other	Other	4500	0.42	Binding ≤ 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)	0.46	1.23	-35.53	1	10	-1	160	251.134	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.42	3.67	-137.39	2	10	2	154	252.142	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.62	-51.15	1	10	1	153	251.134	2	↓ MOL2 SDF SMILES Flexibase

538633

Analogs

3982657

Draw Identity 99% 90% 80% 70%

Popular Name: CI-1041 CI-1041

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRINA-1-E	Glutamate [NMDA] Receptor Associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMD3A-4-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #4 Of 6), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMD3B-4-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #4 Of 6), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE1-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE4-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #4 Of 6), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.41	Functional ≤ 10μM
Z104297-2-O	Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other	Other	8	0.40	Binding ≤ 10μM
Z104297-1-O	Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other	Other	8	0.40	Functional ≤ 10μM
Z104302-1-O	Glutamate NMDA Receptor (cluster #1 Of 3), Other	Other	7	0.41	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)	2.76	-1.59	-68.23	2	5	1	68	403.499	6	↓ MOL2 SDF SMILES Flexibase

3982657

Analogs

538633

Draw Identity 99% 90% 80% 70%

Popular Name: CI-1041 CI-1041

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRINA-1-E	Glutamate [NMDA] Receptor Associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMD3A-4-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #4 Of 6), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMD3B-4-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #4 Of 6), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE1-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE4-4-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #4 Of 6), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.41	Functional ≤ 10μM
Z104297-2-O	Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other	Other	8	0.40	Binding ≤ 10μM
Z104297-1-O	Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other	Other	8	0.40	Functional ≤ 10μM
Z104302-1-O	Glutamate NMDA Receptor (cluster #1 Of 3), Other	Other	7	0.41	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)	2.76	-1.59	-59.29	2	5	1	67	403.499	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NMDE4-4-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 'NMDE4-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=NMDE4-4-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>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "NMDE4-4-E",        
        "target.type": "B10"        

    });
</script>

ZINC 12

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