ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
TA2R-2-E	Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	96	0.32	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.41	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)	5.36	-1.8	-61.15	2	5	-1	89	440.585	8	↓ MOL2 SDF SMILES Flexibase

13608926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CAY10471 CAY10471

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.40	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	653	0.30	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1200	0.29	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1394	0.28	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6852	0.25	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.41	Functional ≤ 10μM
Z81011-1-O	Human Cell Lines (cluster #1 Of 3), Other	Other	3	0.41	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)	3.22	10.62	-54.35	0	6	-1	82	415.466	5	↓ MOL2 SDF SMILES Flexibase

13608929

Analogs

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Popular Name: CAY10471 CAY10471

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.40	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	653	0.30	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1394	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)	3.22	10.67	-51.88	0	6	-1	82	415.466	5	↓ MOL2 SDF SMILES Flexibase

3961849

Analogs

27646610
34826099

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And 11 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	745	0.30	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
PE2R1-1-E	Prostanoid EP1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1160	0.29	Binding ≤ 10μM
PE2R2-1-E	Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	136	0.33	Binding ≤ 10μM
PE2R3-1-E	Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	892	0.29	Binding ≤ 10μM
PF2R-1-E	Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9991	0.24	Binding ≤ 10μM
PI2R-1-E	Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6628	0.25	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.41	Functional ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	770	0.30	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)	1.07	-1.2	-48.64	0	5	-1	79	434.896	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.27	15.64	-7.97	0	3	0	36	414.545	3	↓ MOL2 SDF SMILES Flexibase

27646610

Analogs

34826099
3961849

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.39	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1050	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)	1.07	10.3	-51.73	0	5	-1	79	434.896	5	↓ MOL2 SDF SMILES Flexibase

538278

Analogs

3798772

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Popular Name: BAY-u3405 BAY-u3405

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.40	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6140	0.25	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.35	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)	3.25	9.39	-50.17	1	6	-1	91	415.466	6	↓ MOL2 SDF SMILES Flexibase

3798772

Analogs

538278

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Popular Name: Ramatroban Ramatroban

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And 20 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.40	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.34	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6140	0.25	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.35	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic	Eukaryotes	461	0.31	Functional ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.39	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	50	0.35	Functional ≤ 10μM
Z81011-1-O	Human Cell Lines (cluster #1 Of 3), Other	Other	10	0.39	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)	3.25	9.36	-49.74	1	6	-1	91	415.466	6	↓ MOL2 SDF SMILES Flexibase

29125295

Analogs

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Popular Name: MF498 MF498

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1200	0.19	Binding ≤ 10μM
PE2R2-1-E	Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.19	Binding ≤ 10μM
PE2R3-1-E	Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4000	0.18	Binding ≤ 10μM
PE2R4-1-E	Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.27	Binding ≤ 10μM
PF2R-1-E	Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.19	Binding ≤ 10μM
TA2R-1-E	Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.20	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)	4.47	10.46	-61.22	0	10	-1	130	602.689	11	↓ MOL2 SDF SMILES Flexibase

43120334

Analogs

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And 13 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7300	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)	2.83	12.59	-49.82	0	4	-1	58	347.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.36	-3.57	1	1	0	20	182.288	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	12.88	-56.08	1	4	0	59	348.377	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = PD2R-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PD2R-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=PD2R-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<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', {
        "target.name": "PD2R-1-E",        
        "target.type": "B10"        

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