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

2022527

Analogs

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Popular Name: AC42 AC42

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	280	0.42	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
AA1R-3-E	Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
AA2AR-2-E	Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
AA3R-3-E	Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ACES-10-E	Acetylcholinesterase (cluster #10 Of 12), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ACM2-3-E	Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic	Eukaryotes	980	0.38	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	2800	0.35	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1400	0.37	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4500	0.34	Binding ≤ 10μM
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	18	0.49	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	65	0.46	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.47	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	530	0.40	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	840	0.39	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
CNR1-1-E	Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	610	0.40	Binding ≤ 10μM
HRH2-3-E	Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
HRH3-3-E	Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
LYN-1-E	Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
MC4R-1-E	Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
MK14-2-E	MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
MT3-1-E	Metallothionein-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NISCH-2-E	Nischarin (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NPY1R-2-E	Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
NTR1-1-E	Neurotensin Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
OPRK-4-E	Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
SC5A7-2-E	High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	150	0.43	Functional ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	77	0.45	Binding ≤ 10μM
Z104283-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other	Other	1000	0.38	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)	5.33	2.67	-39.39	1	2	1	21	302.482	8	↓ 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

2508279

Analogs

4321884
4321885
4321886

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Popular Name: Z-val-tyr-oh Z-val-tyr-oh

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And 1 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	220	0.31	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)	2.66	6.7	-50.08	3	8	-1	128	413.45	10	↓ MOL2 SDF SMILES Flexibase

4321884

Analogs

4321885
4321886
2508279

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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	220	0.31	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)	2.66	6.82	-53	3	8	-1	128	413.45	10	↓ MOL2 SDF SMILES Flexibase

4321885

Analogs

4321886
4321884

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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	220	0.31	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)	2.66	6.73	-53.67	3	8	-1	128	413.45	10	↓ MOL2 SDF SMILES Flexibase

4321886

Analogs

4321884

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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	220	0.31	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)	2.66	6.77	-51.32	3	8	-1	128	413.45	10	↓ MOL2 SDF SMILES Flexibase

3826221

Analogs

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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

13741043

Analogs

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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	1000	0.47	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)	2.07	1.63	-44.18	0	5	-1	74	269.277	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	2.3	-11.75	1	5	0	72	270.285	3	↓ MOL2 SDF SMILES Flexibase

5803

Analogs

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Popular Name: DNC003707 DNC003707

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Vendors

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	55	0.42	Binding ≤ 10μM
EDNRA-1-E	Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	570	0.36	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)	3.12	5.13	-52.58	0	6	-1	78	344.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	5.81	-49.53	2	6	1	77	346.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	5.18	-77.15	1	6	0	79	345.424	4	↓ MOL2 SDF SMILES Flexibase

13761493

Analogs

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Vendors

Aldrich CPR
- PH001594|ALDRICH

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	70	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)	4.52	10.47	-23	1	9	0	120	461.426	6	↓ MOL2 SDF SMILES Flexibase

13761494

Analogs

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Vendors

Aldrich CPR
- PH001594|ALDRICH

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	70	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)	4.52	10.42	-16.84	1	9	0	120	461.426	6	↓ MOL2 SDF SMILES Flexibase

1481831

Analogs

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Popular Name: Sitaxsentan Sitaxsentan

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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

13602366

Analogs

36724057

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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	9200	0.39	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)	1.43	-1.28	-48.5	1	6	-1	95	267.286	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	-0.62	-13.75	2	6	0	92	268.294	3	↓ MOL2 SDF SMILES Flexibase

538627

Analogs

3644203

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Popular Name: Ambrisentan Ambrisentan

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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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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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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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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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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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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

3922715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: FR139317 FR139317

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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	5	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)	2.23	14.43	-59.58	3	11	-1	148	603.744	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	13.51	-59.16	4	11	0	150	604.752	12	↓ MOL2 SDF SMILES Flexibase

1028461

Analogs

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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	6	0.46	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)	2.17	2.26	-14.49	1	8	0	112	362.363	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	2.37	-45.78	0	8	-1	114	361.355	6	↓ MOL2 SDF SMILES Flexibase

56659

Analogs

37053661

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Popular Name: Sulfisoxazole Sulfisoxazole

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Vendors

And 26 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	9000	0.39	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)	1.16	-0.53	-50.8	2	6	-1	100	266.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	-0.6	-22.44	3	6	0	101	267.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	-0.7	-81.74	3	6	0	102	267.31	3	↓ MOL2 SDF SMILES Flexibase

26187857

Analogs

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And 3 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	1090	0.42	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)	1.80	1.77	-54.63	0	7	-1	101	335.77	5	↓ MOL2 SDF SMILES Flexibase

13815545

Analogs

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Vendors

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	6060	0.38	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)	1.31	1.88	-124.68	0	7	-2	114	300.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	2.52	-48.26	1	7	-1	112	301.325	4	↓ MOL2 SDF SMILES Flexibase

13815570

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And 3 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	1060	0.44	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)	1.54	1.75	-118.88	0	7	-2	114	320.735	4	↓ MOL2 SDF SMILES Flexibase

26402350

Analogs

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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	470	0.44	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)	2.70	1.97	-52.89	0	6	-1	84	360.209	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	2.75	-14.94	1	6	0	81	361.217	4	↓ MOL2 SDF SMILES Flexibase

13782405

Analogs

37052707

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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	4700	0.41	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)	2.02	1.63	-53.91	0	5	-1	74	269.277	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	2.45	-13.31	1	5	0	72	270.285	3	↓ MOL2 SDF SMILES Flexibase

26476669

Analogs

34559160

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Vendors

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	8900	0.39	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)	2.72	2.18	-44.51	0	5	-1	74	330.183	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	2.87	-11.42	1	5	0	72	331.191	3	↓ MOL2 SDF SMILES Flexibase

26469133

Analogs

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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	840	0.45	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)	3.10	2.97	-47.26	0	5	-1	74	344.21	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	3.76	-14.14	1	5	0	72	345.218	3	↓ MOL2 SDF SMILES Flexibase

26474090

Analogs

37053661

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Vendors

Enamine BB Make on Demand
- BBV-40594157

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	490	0.46	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)	3.46	2.94	-45.83	0	5	-1	74	409.079	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	3.74	-11.62	1	5	0	72	410.087	3	↓ MOL2 SDF SMILES Flexibase

17024

Analogs

34559160
37053661

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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	8000	0.40	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)	2.67	2.32	-50.05	0	5	-1	74	330.183	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	3.11	-12.44	1	5	0	72	331.191	3	↓ MOL2 SDF SMILES Flexibase

26486504

Analogs

34559160

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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	1800	0.45	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)	2.69	2.18	-47.11	0	5	-1	74	330.183	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	2.87	-11.2	1	5	0	72	331.191	3	↓ 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 = EDNRA_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 'EDNRA\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=EDNRA_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": "EDNRA_HUMAN"        

    });
</script>