ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.47	Binding ≤ 10μM
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	316	0.43	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)	2.00	6.77	-14.47	1	4	0	49	312.772	4	↓ MOL2 SDF SMILES Flexibase

6941598

Analogs

6941592

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Vendors

Ambinter
- Amb16487480

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	316	0.43	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)	2.00	6.26	-13.33	1	4	0	49	312.772	4	↓ MOL2 SDF SMILES Flexibase

13985650

Analogs

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Popular Name: A-740003 A-740003

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	92	0.28	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)	3.93	12.83	-42.14	2	9	-1	122	473.557	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.76	13.91	-14.98	3	9	0	121	474.565	10	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.76	12.03	-17.11	3	9	0	121	474.565	10	↓ MOL2 SDF SMILES Flexibase

13985654

Analogs

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Popular Name: A-740003 A-740003

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.31	Binding ≤ 10μM
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	92	0.28	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)	3.93	12.82	-44	2	9	-1	122	473.557	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.76	14.27	-16.14	3	9	0	121	474.565	10	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.76	12.04	-18.02	3	9	0	121	474.565	10	↓ MOL2 SDF SMILES Flexibase

35636067

Analogs

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	316	0.46	Binding ≤ 10μM
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	126	0.48	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)	3.05	6.91	-15.08	0	5	0	57	306.156	3	↓ MOL2 SDF SMILES Flexibase

27061984

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-2-E	P2X Purinoceptor 7 (cluster #2 Of 2), Eukaryotic	Eukaryotes	50	0.51	Binding ≤ 10μM
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.51	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)	3.59	8.09	-7	2	3	0	41	270.376	3	↓ MOL2 SDF SMILES Flexibase

27061988

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-2-E	P2X Purinoceptor 7 (cluster #2 Of 2), Eukaryotic	Eukaryotes	50	0.51	Binding ≤ 10μM
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.51	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)	3.59	8.07	-6.97	2	3	0	41	270.376	3	↓ MOL2 SDF SMILES Flexibase

43203068

Analogs

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Popular Name: A 804598 A 804598

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.47	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)	3.66	11.77	-35.76	1	5	-1	75	314.372	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.48	13.82	-12.17	2	5	0	73	315.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	13.67	-31.74	1	5	-1	78	314.372	4	↓ MOL2 SDF SMILES Flexibase

40951606

Analogs

40951608

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Vendors

American Custom Chemicals Corp.
- HCH0316533
Chembo Pharma
- KB-74999

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.36	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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	13.77	-12.78	3	7	102	412.925	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	14.19	-41.87	3	7	106	412.925	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	14.25	-19.21	3	7	102	412.925	8	↓ MOL2 SDF SMILES Flexibase

40951608

Analogs

40951606

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Vendors

American Custom Chemicals Corp.
- HCH0316533
Chembo Pharma
- KB-74999

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.36	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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	13.75	-12.71	3	7	102	412.925	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	14.19	-41.86	3	7	106	412.925	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	14.03	-18.31	3	7	102	412.925	8	↓ MOL2 SDF SMILES Flexibase

1232994

Analogs

1232995
39859403
39859404

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.33	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)	4.13	-3.18	-20.17	3	6	0	71	490.84	10	↓ MOL2 SDF SMILES Flexibase

1232995

Analogs

39859403
39859404
1232994

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.33	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)	4.13	-3.17	-20.11	3	6	0	71	490.84	10	↓ MOL2 SDF SMILES Flexibase

5662979

Analogs

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Vendors

NCI Plated 2007
- 322040

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	282	0.44	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)	3.98	-1.29	-7.23	2	3	0	41	288.366	3	↓ MOL2 SDF SMILES Flexibase

5662983

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.49	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)	3.81	-2.03	-6.75	2	3	0	41	270.376	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = P2RX7_RAT
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'P2RX7\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=P2RX7_RAT&filter.purchasability=purchasable

Embed Link to Results

<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', {
        "annotation.name": "P2RX7_RAT"        

    });
</script>