ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13799569

Analogs

13140305

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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	33	0.29	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	55	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	32.5	0.29	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	55	0.28	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	32.5	0.29	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	55	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)	5.15	13.76	-69.31	0	6	-1	84	481.572	10	↓ MOL2 SDF SMILES Flexibase

13799572

Analogs

13140305

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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	33	0.29	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	55	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	32.5	0.29	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	55	0.28	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	32.5	0.29	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	55	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)	5.15	13.79	-68.9	0	6	-1	84	481.572	10	↓ MOL2 SDF SMILES Flexibase

13799596

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	6	0.31	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	6.03	0.31	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	24.2	0.29	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	6.03	0.31	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	24.2	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)	4.75	12.38	-69.24	0	7	-1	94	497.571	11	↓ MOL2 SDF SMILES Flexibase

13799599

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	6	0.31	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	6.03	0.31	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	24.2	0.29	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	6.03	0.31	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	24.2	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)	4.75	12.41	-68	0	7	-1	94	497.571	11	↓ MOL2 SDF SMILES Flexibase

13799601

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	20	0.30	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	19.8	0.30	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	94.1	0.27	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	19.8	0.30	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	94.1	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)	5.37	13.58	-65.51	0	6	-1	84	501.99	10	↓ MOL2 SDF SMILES Flexibase

13799603

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	20	0.30	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	19.8	0.30	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	94.1	0.27	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	19.8	0.30	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	94.1	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)	5.37	13.41	-65.56	0	6	-1	84	501.99	10	↓ MOL2 SDF SMILES Flexibase

13799606

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	0.33	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	3.48	0.33	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	16.2	0.30	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	3.48	0.33	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	16.2	0.30	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)	4.22	10.15	-68.61	1	7	-1	105	483.544	10	↓ MOL2 SDF SMILES Flexibase

13799609

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	0.33	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	3.48	0.33	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	16.2	0.30	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	3.48	0.33	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	16.2	0.30	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)	4.22	10.03	-68.65	1	7	-1	105	483.544	10	↓ MOL2 SDF SMILES Flexibase

13799611

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	2	0.32	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	115	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	1.5	0.33	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	115	0.26	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	1.5	0.33	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	115	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)	4.61	12.71	-123.74	0	8	-2	125	510.546	11	↓ MOL2 SDF SMILES Flexibase

13799614

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	2	0.32	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	115	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	1.5	0.33	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	115	0.26	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	1.5	0.33	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	115	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)	4.61	12.75	-125.15	0	8	-2	125	510.546	11	↓ MOL2 SDF SMILES Flexibase

13799616

Analogs

34542148
34542150
3959645

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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	2	0.32	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	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	1.95	0.32	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	23.2	0.28	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	1.95	0.32	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	23.2	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)	4.71	10.59	-65.55	0	8	-1	103	513.57	12	↓ MOL2 SDF SMILES Flexibase

13799619

Analogs

34542148
34542150
3959645

Draw Identity 99% 90% 80% 70%

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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	2	0.32	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	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	1.95	0.32	Binding ≤ 1μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	23.2	0.28	Binding ≤ 1μM
EDNRA_HUMAN	P25101	Endothelin Receptor ET-A, Human	1.95	0.32	Binding ≤ 10μM
EDNRB_HUMAN	P24530	Endothelin Receptor ET-B, Human	23.2	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)	4.71	10.62	-64.14	0	8	-1	103	513.57	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228745
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 = 228745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=228745&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": "228745"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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