ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

28257267

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	228	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	6.5	0.29	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	228	0.24	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	6.5	0.29	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	228	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)	3.50	5.07	-55.14	2	9	-1	136	558.514	7	↓ MOL2 SDF SMILES Flexibase

28257273

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	228	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	6.5	0.29	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	228	0.24	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	6.5	0.29	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	228	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)	3.50	5.07	-55.62	2	9	-1	136	558.514	7	↓ MOL2 SDF SMILES Flexibase

28257410

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	22	0.28	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	2.3	0.32	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	34	0.28	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	2.3	0.32	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	1500	0.21	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)	4.12	6	-60.97	2	9	-1	136	532.598	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	7.39	-23.16	3	9	0	130	533.606	7	↓ MOL2 SDF SMILES Flexibase

28257415

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	22	0.28	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	2.3	0.32	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	34	0.28	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	2.3	0.32	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	1500	0.21	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)	4.12	6.02	-61.24	2	9	-1	136	532.598	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	7.39	-23.14	3	9	0	130	533.606	7	↓ MOL2 SDF SMILES Flexibase

28257491

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.31	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	846	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	3.1	0.31	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	846	0.22	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	3.1	0.31	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	846	0.22	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)	2.13	5.52	-138.9	2	11	-2	176	533.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	6.85	-58.01	3	11	-1	170	534.526	7	↓ MOL2 SDF SMILES Flexibase

28257497

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.31	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	846	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	3.1	0.31	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	846	0.22	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	3.1	0.31	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	846	0.22	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)	2.13	5.55	-143.4	2	11	-2	176	533.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	6.86	-57.45	3	11	-1	170	534.526	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11745
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 = 11745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11745&filter.purchasability=annotated

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', {
        "ring.id": "11745"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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