ZINC 12

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ZINC Item

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36338504

Analogs

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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	76	0.33	Binding ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	76	0.33	Binding ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	76	0.33	Binding ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic	Eukaryotes	76	0.33	Binding ≤ 10μM
GRIK1-2-E	Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	4800	0.25	Binding ≤ 10μM
GRIK2-1-E	Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4800	0.25	Binding ≤ 10μM
GRIK3-1-E	Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4800	0.25	Binding ≤ 10μM
GRIK4-1-E	Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.25	Binding ≤ 10μM
GRIK5-1-E	Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	76	0.33	Binding ≤ 1μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	76	0.33	Binding ≤ 1μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	76	0.33	Binding ≤ 1μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	76	0.33	Binding ≤ 1μM
GRIK1_HUMAN	P39086	Glutamate Receptor Ionotropic Kainate 1, Human	4800	0.25	Binding ≤ 10μM
GRIK2_HUMAN	Q13002	Glutamate Receptor Ionotropic Kainate 2, Human	4800	0.25	Binding ≤ 10μM
GRIK3_HUMAN	Q13003	Glutamate Receptor Ionotropic Kainate 3, Human	4800	0.25	Binding ≤ 10μM
GRIK4_HUMAN	Q16099	Glutamate Receptor Ionotropic Kainate 4, Human	4800	0.25	Binding ≤ 10μM
GRIK5_HUMAN	Q16478	Glutamate Receptor Ionotropic Kainate 5, Human	4800	0.25	Binding ≤ 10μM
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	76	0.33	Binding ≤ 10μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	76	0.33	Binding ≤ 10μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	76	0.33	Binding ≤ 10μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	76	0.33	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)	-0.18	7.27	-52.26	2	9	-1	129	423.327	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	5.12	-106.81	1	9	-2	132	422.319	6	↓ MOL2 SDF SMILES Flexibase

36338514

Analogs

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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	10000	0.26	Binding ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	10000	0.26	Binding ≤ 10μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	10000	0.26	Binding ≤ 10μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	10000	0.26	Binding ≤ 10μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	10000	0.26	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)	0.09	6.3	-73.65	4	8	0	128	382.298	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.15	-121.4	3	8	-1	131	381.29	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.75	-105.33	2	8	-2	129	380.282	5	↓ MOL2 SDF SMILES Flexibase

36338516

Analogs

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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	980	0.37	Binding ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	980	0.37	Binding ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	980	0.37	Binding ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic	Eukaryotes	980	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	980	0.37	Binding ≤ 1μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	980	0.37	Binding ≤ 1μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	980	0.37	Binding ≤ 1μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	980	0.37	Binding ≤ 1μM
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	980	0.37	Binding ≤ 10μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	980	0.37	Binding ≤ 10μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	980	0.37	Binding ≤ 10μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	980	0.37	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)	0.33	3.47	-55.21	5	6	1	98	325.27	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	1.32	-67.94	4	6	0	101	324.262	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	1.29	-75.93	4	6	0	101	324.262	3	↓ MOL2 SDF SMILES Flexibase

36338518

Analogs

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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	650	0.38	Binding ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	650	0.38	Binding ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	650	0.38	Binding ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic	Eukaryotes	650	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	650	0.38	Binding ≤ 1μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	650	0.38	Binding ≤ 1μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	650	0.38	Binding ≤ 1μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	650	0.38	Binding ≤ 1μM
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	650	0.38	Binding ≤ 10μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	650	0.38	Binding ≤ 10μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	650	0.38	Binding ≤ 10μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	650	0.38	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)	0.93	5.16	-17.46	2	6	0	88	323.23	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	3	-43.23	1	6	-1	91	322.222	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	2.96	-43.49	1	6	-1	91	322.222	3	↓ MOL2 SDF SMILES Flexibase

36338521

Analogs

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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	890	0.27	Binding ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	890	0.27	Binding ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	890	0.27	Binding ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic	Eukaryotes	890	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	890	0.27	Binding ≤ 1μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	890	0.27	Binding ≤ 1μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	890	0.27	Binding ≤ 1μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	890	0.27	Binding ≤ 1μM
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	890	0.27	Binding ≤ 10μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	890	0.27	Binding ≤ 10μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	890	0.27	Binding ≤ 10μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	890	0.27	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)	1.46	11.52	-62.77	2	8	0	104	438.406	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	9.36	-110.2	1	8	-1	107	437.398	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	7.05	-106.16	0	8	-2	106	436.39	8	↓ MOL2 SDF SMILES Flexibase

36338522

Analogs

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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	2000	0.30	Binding ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2000	0.30	Binding ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2000	0.30	Binding ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic	Eukaryotes	2000	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	2000	0.30	Binding ≤ 10μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	2000	0.30	Binding ≤ 10μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	2000	0.30	Binding ≤ 10μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	2000	0.30	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)	1.42	9.22	-49.7	1	7	-1	100	380.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	7.05	-105.5	0	7	-2	103	379.294	4	↓ MOL2 SDF SMILES Flexibase

36338523

Analogs

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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	2000	0.36	Binding ≤ 10μM
GRIA2-1-E	Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
GRIA3-1-E	Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
GRIA4-1-E	Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRIA1_HUMAN	P42261	Glutamate Receptor Ionotropic, AMPA 1, Human	2000	0.36	Binding ≤ 10μM
GRIA2_HUMAN	P42262	Glutamate Receptor Ionotropic, AMPA 2, Human	2000	0.36	Binding ≤ 10μM
GRIA3_HUMAN	P42263	Glutamate Receptor Ionotropic, AMPA 3, Human	2000	0.36	Binding ≤ 10μM
GRIA4_HUMAN	P48058	Glutamate Receptor Ionotropic, AMPA 4, Human	2000	0.36	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)	-0.61	3.18	-58.81	5	9	1	144	302.27	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	0.59	-40.65	3	9	-1	146	300.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	0.99	-77.54	4	9	0	147	301.262	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93324
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 93324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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ZINC 12

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Structural Results Found: (before additional filtering)

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