ZINC 12

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	0.31	Binding ≤ 10μM
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	5	0.30	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	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)	4.34	-0.07	-69.14	0	8	-1	102	527.597	12	↓ MOL2 SDF SMILES Flexibase

1535471

Analogs

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Vendors

Chembo Pharma
- KB-291396

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-3-E	Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic	Eukaryotes	160	0.29	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.25	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)	4.09	4.92	-55.34	1	9	-1	122	472.543	10	↓ MOL2 SDF SMILES Flexibase

1538857

Analogs

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Popular Name: Bosentan Bosentan

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-3-E	Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic	Eukaryotes	8	0.29	Binding ≤ 10μM
EDNRA-3-E	Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic	Eukaryotes	8	0.29	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.25	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	310	0.23	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)	4.16	6	-72.95	1	11	-1	148	550.617	11	↓ MOL2 SDF SMILES Flexibase

3826221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Darusentan Darusentan

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Vendors

Molport
- MolPort-006-170-017
KeyOrganics Bioactives
- EE-0200

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	0.38	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.36	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)	2.81	-2.52	-56.15	0	8	-1	102	409.418	9	↓ MOL2 SDF SMILES Flexibase

3945732

Analogs

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Popular Name: LS-34623 LS-34623

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Vendors

Sigma Aldrich (Building Blocks)
- PZ0141|SIGMA

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	1	0.34	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	340	0.24	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
EDNRB-1-E	Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic	Eukaryotes	417	0.24	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)	3.88	2.85	-68	0	9	-1	112	505.499	10	↓ MOL2 SDF SMILES Flexibase

1481831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sitaxsentan Sitaxsentan

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Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EDNRA-3-E	Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9800	0.24	Binding ≤ 10μM
EDNRB-1-E	Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.39	Functional ≤ 10μM
Z50597-5-O	Rattus Norvegicus (cluster #5 Of 5), Other	Other	1	0.43	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)	3.56	5.18	-61.5	0	8	-1	110	453.905	6	↓ MOL2 SDF SMILES Flexibase

538627

Analogs

3644203

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Popular Name: Ambrisentan Ambrisentan

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Vendors

And 24 More

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	1	0.45	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	195	0.34	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.38	Functional ≤ 10μM
EDNRB-1-E	Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic	Eukaryotes	1190	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)	2.89	8.98	-62.91	0	6	-1	84	377.42	7	↓ MOL2 SDF SMILES Flexibase

3644203

Analogs

538627

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Popular Name: Ambrisentan Ambrisentan

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Vendors

And 2 More

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	1	0.45	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	195	0.34	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)	2.89	8.97	-64.38	0	6	-1	84	377.42	7	↓ MOL2 SDF SMILES Flexibase

9435020

Analogs

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Vendors

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	19	0.40	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	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)	2.45	8.44	-62.47	0	6	-1	84	363.393	7	↓ MOL2 SDF SMILES Flexibase

9435021

Analogs

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Vendors

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	19	0.40	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	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)	2.45	8.38	-62.22	0	6	-1	84	363.393	7	↓ MOL2 SDF SMILES Flexibase

9660252

Analogs

13140305
4675135

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Vendors

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	25	0.30	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	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)	4.70	13.9	-67.77	0	6	-1	84	467.545	10	↓ MOL2 SDF SMILES Flexibase

13140305

Analogs

9660252

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Vendors

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	25	0.30	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	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)	4.70	13.91	-67.98	0	6	-1	84	467.545	10	↓ MOL2 SDF SMILES Flexibase

34026476

Analogs

34026477
3812144

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Vendors

American Custom Chemicals Corp.
- BIO0000291

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	0	0.00	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	515	0.24	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
EDNRB-1-E	Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	5.64	13.4	-57.6	1	8	0	93	510.631	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.64	11.89	-56.97	0	8	-1	91	509.623	12	↓ MOL2 SDF SMILES Flexibase

34026477

Analogs

34026476
3812144

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Vendors

American Custom Chemicals Corp.
- BIO0000291

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	0	0.00	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	515	0.24	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
EDNRB-1-E	Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	5.64	13.81	-58.85	1	8	0	93	510.631	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.64	12.1	-59.51	0	8	-1	91	509.623	12	↓ MOL2 SDF SMILES Flexibase

13740974

Analogs

13740975

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Popular Name: CI1020 CI1020

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Vendors

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	0	0.00	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	780	0.23	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
EDNRB-1-E	Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.24	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	1	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)	4.22	8.93	-20.37	1	9	0	102	506.507	8	↓ MOL2 SDF SMILES Flexibase

13740975

Analogs

13740974

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Popular Name: CI1020 CI1020

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Vendors

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	0	0.00	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	780	0.23	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
EDNRB-1-E	Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.24	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	1	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)	4.22	8.88	-20.54	1	9	0	102	506.507	8	↓ MOL2 SDF SMILES Flexibase

3812144

Analogs

34026476
34026477

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Popular Name: Atrasentan Atrasentan

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Vendors

BOC Sciences BB
- 173937-91-2

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	0.33	Binding ≤ 10μM
EDNRB-1-E	Endothelin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	520	0.24	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
EDNRB-1-E	Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	5.64	1.68	-51.98	1	8	0	92	510.631	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?annotation.name=EDNRB_HUMAN&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', {
        "annotation.name": "EDNRB_HUMAN"        

    });
</script>