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)	3.04	11.53	-58.42	3	13	0	166	636.75	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	11.14	-65.47	2	13	-1	164	635.742	15	↓ MOL2 SDF SMILES Flexibase

56843453

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	1.7	0.27	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	1.7	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)	2.66	10.68	-58.93	3	13	0	166	622.723	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	10.31	-65.92	2	13	-1	164	621.715	14	↓ MOL2 SDF SMILES Flexibase

56843455

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	0.64	0.29	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	0.64	0.29	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)	2.29	9.14	-60.56	4	13	0	180	608.696	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	8.75	-62.42	3	13	-1	178	607.688	14	↓ MOL2 SDF SMILES Flexibase

56843457

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	7.1	0.26	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	7.1	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)	3.34	12.35	-106.65	4	12	1	153	609.748	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	11.97	-90.59	3	12	0	152	608.74	15	↓ MOL2 SDF SMILES Flexibase

56843459

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	5.5	0.26	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	5.5	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)	3.20	11.23	-54.65	2	12	0	140	608.74	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	10.85	-59.61	1	12	-1	138	607.732	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	13.39	-84.23	2	12	0	140	608.74	14	↓ MOL2 SDF SMILES Flexibase

56843461

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	2	0.28	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	2	0.28	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)	3.16	11.45	-55.34	2	12	0	146	595.697	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	11.07	-61.23	1	12	-1	144	594.689	14	↓ MOL2 SDF SMILES Flexibase

56843463

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	2.5	0.29	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	2.5	0.29	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)	2.54	9.07	-56.27	3	12	0	157	581.67	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	8.7	-59.55	2	12	-1	155	580.662	13	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 169014
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 = 169014 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169014&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": "169014"        

    });
</script>

ZINC 12

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