ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR17-1-E	Uracil Nucleotide/cysteinyl Leukotriene Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	508	0.33	Binding ≤ 10μM
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1150	0.31	Binding ≤ 10μM
P2RY1-1-E	Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	980	0.31	Binding ≤ 10μM
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1150	0.31	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	331	0.34	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)	-1.85	2.8	-341.79	1	14	-4	210	421.199	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.85	1.64	-214.99	2	14	-3	207	422.207	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.85	1.65	-216.4	2	14	-3	207	422.207	7	↓ MOL2 SDF SMILES Flexibase

18126793

Analogs

15637617

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Sigma Aldrich (Building Blocks)
- A1388|SIGMA

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	0.25	Functional ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.26	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	690	0.28	Functional ≤ 10μM
P2RX4-1-E	P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	0.25	Functional ≤ 10μM
P2RX5-1-E	P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.28	Functional ≤ 10μM
P2RX6-1-E	P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.27	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.27	Functional ≤ 10μM
P2RY2-1-E	Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1720	0.26	Functional ≤ 10μM
P2Y11-1-E	Purinergic Receptor P2Y11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.25	Functional ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.27	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)	-1.75	-2.04	-153.5	6	17	-2	268	521.234	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.92	-1.22	-126.98	6	17	-1	266	522.242	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.92	-5.6	-128.24	6	17	-1	266	522.242	8	↓ MOL2 SDF SMILES Flexibase

25763512

Analogs

8295117

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Popular Name: DNC005813 DNC005813

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	14	0.35	Binding ≤ 10μM
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.30	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	740	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

24900959

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.26	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9200	0.23	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

12402864

Analogs

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And 45 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KAP2-1-E	CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.23	Binding ≤ 10μM
KAPCA-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.23	Binding ≤ 10μM
KAPCB-1-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.23	Binding ≤ 10μM
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.23	Binding ≤ 10μM
P2RY1-1-E	Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2800	0.25	Binding ≤ 10μM
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	56	0.33	Functional ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.26	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	340	0.29	Functional ≤ 10μM
P2RX4-1-E	P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.28	Functional ≤ 10μM
P2RX5-1-E	P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.27	Functional ≤ 10μM
P2RX6-1-E	P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.27	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.23	Functional ≤ 10μM
P2RY2-1-E	Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.32	Functional ≤ 10μM
P2RY4-1-E	Pyrimidinergic Receptor P2Y4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.26	Functional ≤ 10μM
P2Y11-1-E	Purinergic Receptor P2Y11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3300	0.25	Functional ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3190	0.25	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

67267160

Analogs

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Popular Name: ADP ADP

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And 44 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5NTD-1-E	5'-nucleotidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
GRP78-1-E	78 KDa Glucose-regulated Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	3830	0.28	Binding ≤ 10μM
HSP7C-1-E	Heat Shock Cognate 71 KDa Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.36	Binding ≤ 10μM
KAP2-1-E	CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
KAPCA-1-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
KAPCB-1-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.26	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.36	Functional ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	69	0.37	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
Hi High (pH 8-9.5)	3.79	9.28	-36.43	1	2	1	8	233.379	3	↓ MOL2 SDF SMILES Flexibase

13539741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC000162 DNC000162

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.29	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8800	0.26	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.36	Functional ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.37	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)	-0.74	-1.4	-65.19	6	14	-1	218	442.263	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.92	0.87	-231.59	4	14	-3	218	440.247	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	-5.71	-75.71	7	14	0	220	443.271	6	↓ MOL2 SDF SMILES Flexibase

17654543

Analogs

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Sigma Aldrich (Building Blocks)
- A023|SIGMA

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RY1-1-E	Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.31	Functional ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.25	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.27	Functional ≤ 10μM
P2RX4-1-E	P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Functional ≤ 10μM
P2RX5-1-E	P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Functional ≤ 10μM
P2RX6-1-E	P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.26	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.35	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	Functional ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	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)	-2.06	-2	-367.11	4	18	-4	290	549.244	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.06	-3.15	-229.34	5	18	-3	288	550.252	9	↓ MOL2 SDF SMILES Flexibase

17654545

Analogs

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Vendors

Sigma Aldrich (Building Blocks)
- A023|SIGMA

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.31	Functional ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.25	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.27	Functional ≤ 10μM
P2RX4-1-E	P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Functional ≤ 10μM
P2RX5-1-E	P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Functional ≤ 10μM
P2RX6-1-E	P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.26	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	Functional ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	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

17654547

Analogs

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Vendors

Sigma Aldrich (Building Blocks)
- A023|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RY1-1-E	Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.31	Functional ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.25	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.27	Functional ≤ 10μM
P2RX4-1-E	P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Functional ≤ 10μM
P2RX5-1-E	P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Functional ≤ 10μM
P2RX6-1-E	P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.26	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.35	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	Functional ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	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

60291394

Analogs

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Vendors

Sigma Aldrich (Building Blocks)
- A023|SIGMA

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.31	Functional ≤ 10μM
P2RX2-1-E	P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.25	Functional ≤ 10μM
P2RX3-1-E	P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.27	Functional ≤ 10μM
P2RX4-1-E	P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Functional ≤ 10μM
P2RX5-1-E	P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.25	Functional ≤ 10μM
P2RX6-1-E	P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.26	Functional ≤ 10μM
P2RY1-1-E	P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.34	Functional ≤ 10μM
P2Y12-1-E	Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	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

Parameters Provided:

annotation.name = P2RX1_HUMAN
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 'P2RX1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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