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)	2.49	10.07	-66.48	4	14	0	183	637.738	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	9.71	-65.63	3	14	-1	182	636.73	13	↓ MOL2 SDF SMILES Flexibase

56843486

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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	22	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	22	0.23	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	22	0.23	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)	2.58	12.62	-66.19	2	13	0	157	636.75	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	12.25	-65.64	1	13	-1	156	635.742	13	↓ MOL2 SDF SMILES Flexibase

56843488

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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	5	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	4.5	0.25	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	4.5	0.25	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)	2.02	9.43	-103.32	5	13	1	167	638.79	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	9.09	-92.39	4	13	0	166	637.782	15	↓ MOL2 SDF SMILES Flexibase

56843490

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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	13	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	13	0.24	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	13	0.24	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)	2.58	8.78	-57.03	3	13	0	160	638.766	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	8.4	-59.66	2	13	-1	159	637.758	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	11.03	-106.61	4	13	1	161	639.774	15	↓ MOL2 SDF SMILES Flexibase

56843492

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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	29	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	29	0.23	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	29	0.23	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)	4.10	15.01	-108.17	3	12	1	141	637.802	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	12.48	-57.56	1	12	-1	138	635.786	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	12.83	-55.17	2	12	0	140	636.794	15	↓ MOL2 SDF SMILES Flexibase

56843494

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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	15	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	15	0.25	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	15	0.25	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)	3.22	13.61	-107.17	3	12	1	141	609.748	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	10.92	-57.91	1	12	-1	138	607.732	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	11.29	-55.35	2	12	0	140	608.74	13	↓ MOL2 SDF SMILES Flexibase

56843496

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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	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	6.5	0.27	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	6.5	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)	2.62	11.38	-112.15	4	12	1	153	595.721	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	10.08	-54.62	3	12	0	148	594.713	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	9.72	-57.88	2	12	-1	147	593.705	13	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 169017
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 = 169017 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169017&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": "169017"        

    });
</script>

ZINC 12

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