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)	2.83	10.4	-63.23	4	13	0	180	636.75	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	10.04	-67.2	3	13	-1	178	635.742	14	↓ MOL2 SDF SMILES Flexibase

56843469

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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	17	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	17	0.24	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	17	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)	2.83	10.43	-57.72	4	13	0	180	636.75	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	10.06	-61.37	3	13	-1	178	635.742	14	↓ MOL2 SDF SMILES Flexibase

56843472

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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)	2.59	11	-107.96	5	12	1	164	609.748	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	10.63	-86.78	4	12	0	163	608.74	13	↓ MOL2 SDF SMILES Flexibase

56843473

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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)	2.59	11.01	-119.29	5	12	1	164	609.748	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	10.64	-98.99	4	12	0	163	608.74	13	↓ MOL2 SDF SMILES Flexibase

56843475

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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)	4.08	13.46	-55.41	2	12	0	146	637.778	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	13.09	-58.02	1	12	-1	144	636.77	15	↓ MOL2 SDF SMILES Flexibase

56843477

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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)	4.08	13.47	-55.77	2	12	0	146	637.778	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	13.11	-58.15	1	12	-1	144	636.77	15	↓ MOL2 SDF SMILES Flexibase

56843479

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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	31	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	31	0.23	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	31	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)	3.70	12.76	-56.41	2	12	0	146	623.751	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	12.39	-59.14	1	12	-1	144	622.743	14	↓ MOL2 SDF SMILES Flexibase

56843481

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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	31	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	31	0.23	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	31	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)	3.70	12.79	-54.23	2	12	0	146	623.751	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	12.42	-56.63	1	12	-1	144	622.743	14	↓ MOL2 SDF SMILES Flexibase

56843483

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ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	16	0.25	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	16	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)	3.08	10.41	-56.99	3	12	0	157	609.724	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	10.04	-60.2	2	12	-1	155	608.716	13	↓ MOL2 SDF SMILES Flexibase

56843497

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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	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	6.5	0.25	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	6.5	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)	2.83	10.43	-60.52	4	13	0	180	636.75	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	10.07	-62.24	3	13	-1	178	635.742	14	↓ MOL2 SDF SMILES Flexibase

56843499

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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	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	2.8	0.26	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	2.8	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)	3.36	12.4	-105.04	5	12	1	164	637.802	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	12.03	-95.23	4	12	0	163	636.794	15	↓ MOL2 SDF SMILES Flexibase

56843501

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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	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	3.2	0.26	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	3.2	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)	3.62	14.97	-100.53	3	12	1	141	637.802	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	14.6	-87.18	2	12	0	140	636.794	14	↓ MOL2 SDF SMILES Flexibase

56843503

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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	4	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	3.8	0.26	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	3.8	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)	3.40	13.76	-103.93	4	12	1	153	637.802	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	13.4	-90.27	3	12	0	152	636.794	15	↓ MOL2 SDF SMILES Flexibase

56843505

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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	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	1.5	0.27	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	1.5	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)	3.88	13.67	-104.41	4	12	1	153	637.802	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	13.31	-91.49	3	12	0	152	636.794	15	↓ MOL2 SDF SMILES Flexibase

56843506

Analogs

42966769
42966771

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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	4	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	4	0.26	Binding ≤ 1μM
P2Y12_HUMAN	Q9H244	Purinergic Receptor P2Y12, Human	4	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)	3.38	12.89	-104.48	4	12	1	153	623.775	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	12.53	-91.5	3	12	0	152	622.767	14	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 169016
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 = 169016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169016&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": "169016"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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