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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

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

2745030

Analogs

6119130
6122081

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Popular Name:

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLR-2-E	Glucagon Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	181	0.39	Binding ≤ 10μM
GLR-1-E	Glucagon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	129	0.40	Functional ≤ 10μM
Z81011-1-O	Human Cell Lines (cluster #1 Of 3), Other	Other	129	0.40	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)	6.02	10.55	-5.86	1	3	0	53	346.54	6	↓ MOL2 SDF SMILES Flexibase

2745031

Analogs

6119130
6122081

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Popular Name:

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And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLR-2-E	Glucagon Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	181	0.39	Binding ≤ 10μM
GLR-1-E	Glucagon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	129	0.40	Functional ≤ 10μM
Z81011-1-O	Human Cell Lines (cluster #1 Of 3), Other	Other	129	0.40	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)	6.02	10.55	-5.86	1	3	0	53	346.54	6	↓ MOL2 SDF SMILES Flexibase

485799

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102222-1-O	Plasma (cluster #1 Of 1), Other	Other	2900	0.31	Functional ≤ 10μM
Z81011-1-O	Human Cell Lines (cluster #1 Of 3), Other	Other	3800	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)	3.20	-0.84	-9.84	2	5	0	68	344.407	7	↓ MOL2 SDF SMILES Flexibase

4262461

Analogs

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Popular Name: KN-62 KN-62

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.22	Binding ≤ 10μM
P2RX7-1-E	P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	51	0.20	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	20	0.21	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	81	0.19	Functional ≤ 10μM
Z81011-1-O	Human Cell Lines (cluster #1 Of 3), Other	Other	51	0.20	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)	5.08	-9.06	-32.14	0	11	0	130	721.861	10	↓ 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

1530755

Analogs

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Popular Name: Probucol Probucol

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And 27 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102222-1-O	Plasma (cluster #1 Of 1), Other	Other	1300	0.24	Functional ≤ 10μM
Z102352-1-O	Plasma (cluster #1 Of 3), Other	Other	3600	0.22	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	5300	0.21	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	500	0.25	Functional ≤ 10μM
Z81011-1-O	Human Cell Lines (cluster #1 Of 3), Other	Other	2800	0.22	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)	9.46	15.79	-5.38	2	2	0	40	516.857	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z81011-1-O
target.type = F10
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 'Z81011-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z81011-1-O&target.type=F10&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": "Z81011-1-O",        
        "target.type": "F10"        

    });
</script>