ZINC 12

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)	3.79	6.31	-4.76	2	4	0	61	285.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	6.72	-42.07	3	4	1	63	286.399	6	↓ MOL2 SDF SMILES Flexibase

62613248

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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)	3.10	7.97	-58.63	0	5	-1	75	293.249	4	↓ MOL2 SDF SMILES Flexibase

62652047

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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)	2.87	4	-12.09	1	4	0	55	280.274	4	↓ MOL2 SDF SMILES Flexibase

62652098

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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)	4.10	7.95	-9.57	0	3	0	35	298.72	4	↓ MOL2 SDF SMILES Flexibase

62654146

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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)	3.09	5.14	-8.64	1	4	0	47	293.317	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	6.58	-38.31	2	4	1	52	294.325	5	↓ MOL2 SDF SMILES Flexibase

62654182

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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)	2.71	4.3	-9.03	2	4	0	61	279.29	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	4.71	-43.65	3	4	1	63	280.298	4	↓ MOL2 SDF SMILES Flexibase

54932566

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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)	3.12	7.98	-49.31	0	5	-1	75	293.249	4	↓ MOL2 SDF SMILES Flexibase

54933473

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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)	2.89	4.01	-6.33	1	4	0	55	280.274	4	↓ MOL2 SDF SMILES Flexibase

54933486

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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	7.95	-4.25	0	3	0	35	298.72	4	↓ MOL2 SDF SMILES Flexibase

54934323

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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)	2.73	4.31	-4.48	2	4	0	61	279.29	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	4.71	-45.75	3	4	1	63	280.298	4	↓ MOL2 SDF SMILES Flexibase

54934420

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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)	3.11	5.14	-4.14	1	4	0	47	293.317	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.58	-40.07	2	4	1	52	294.325	5	↓ MOL2 SDF SMILES Flexibase

40972456

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	63	0.40	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX2_HUMAN	Q9UBL9	P2X Purinoceptor 2, Human	63.0957344	0.40	Functional ≤ 10μM
P2RX3_RAT	P49654	P2X Purinoceptor 3, Rat	15.8489319	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)	3.79	5.4	-8.31	4	7	0	103	458.3	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	5.78	-33.92	5	7	1	104	459.308	8	↓ MOL2 SDF SMILES Flexibase

40972458

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40952937

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.44	Functional ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.42	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.46	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX2_HUMAN	Q9UBL9	P2X Purinoceptor 2, Human	31.6227766	0.42	Functional ≤ 10μM
P2RX3_RAT	P49654	P2X Purinoceptor 3, Rat	10	0.45	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)	3.85	5.53	-8.15	4	7	0	103	458.3	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	5.88	-31.2	5	7	1	104	459.308	7	↓ MOL2 SDF SMILES Flexibase

40972515

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.36	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX2_HUMAN	Q9UBL9	P2X Purinoceptor 2, Human	199.526231	0.36	Functional ≤ 10μM
P2RX3_RAT	P49654	P2X Purinoceptor 3, Rat	79.4328235	0.38	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)	5.08	8.4	-6.58	3	6	0	82	482.244	7	↓ MOL2 SDF SMILES Flexibase

70095694

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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)	2.56	3.59	-8.55	1	5	0	64	288.347	6	↓ MOL2 SDF SMILES Flexibase

70095709

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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)	3.80	7.54	-6.13	0	4	0	44	306.793	6	↓ MOL2 SDF SMILES Flexibase

70095960

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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)	2.41	3.89	-6.31	2	5	0	70	287.363	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	4.3	-43.81	3	5	1	72	288.371	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44353
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 = 44353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=44353&filter.purchasability=annotated

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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', {
        "ring.id": "44353"        

    });
</script>

ZINC 12

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