ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.32	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	56	0.32	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)	3.44	9.97	-19.98	0	8	0	80	450.93	3	↓ MOL2 SDF SMILES Flexibase

13588112

Analogs

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Vendors

American Custom Chemicals Corp.
- CHM0292808
Chembo Pharma
- KB-66587

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	395	0.30	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	395	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)	4.55	12.5	-10.63	0	4	0	39	401.506	6	↓ MOL2 SDF SMILES Flexibase

13588113

Analogs

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Vendors

American Custom Chemicals Corp.
- CHM0292808
Chembo Pharma
- KB-66587

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	395	0.30	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	395	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)	4.55	12.6	-11.99	0	4	0	39	401.506	6	↓ MOL2 SDF SMILES Flexibase

13588117

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS008607051

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.26	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.26	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)	3.29	10.7	-12.83	1	6	0	68	444.531	7	↓ MOL2 SDF SMILES Flexibase

13588118

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS008607051

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	195	0.28	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.26	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	195	0.28	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.26	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)	3.29	10.53	-14.56	1	6	0	68	444.531	7	↓ MOL2 SDF SMILES Flexibase

52607342

Analogs

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Popular Name: TCSOX229 TCSOX229

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.36	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	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)	2.26	7.7	-13.37	1	6	0	64	397.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.16	-41.21	2	6	1	65	398.527	7	↓ MOL2 SDF SMILES Flexibase

3960325

Analogs

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Vendors

American Custom Chemicals Corp.
- HCH0033182
Chembo Pharma
- KB-77996

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.45	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3162	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)	5.19	-3.47	-5.9	2	5	0	59	484.188	3	↓ MOL2 SDF SMILES Flexibase

29128227

Analogs

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Popular Name: TCS1102 TCS1102

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Vendors

Chembo Pharma
- KB-69644
Excenen
- EX-A281

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.35	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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	14.58	-20.32	1	6	0	67	470.598	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.71	15	-40.24	2	6	1	68	471.606	6	↓ MOL2 SDF SMILES Flexibase

29128228

Analogs

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Vendors

American Custom Chemicals Corp.
- CCH0012874
Chembo Pharma
- KB-69645

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.32	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.37	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	14.82	-22.92	1	6	0	67	452.558	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	15.21	-37.76	2	6	1	68	453.566	6	↓ MOL2 SDF SMILES Flexibase

35953488

Analogs

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Popular Name: Almorexant Almorexant

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Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.30	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	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)	5.45	12.44	-12.26	1	5	0	51	512.572	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	12.54	-47.4	2	5	1	52	513.58	9	↓ MOL2 SDF SMILES Flexibase

2061133

Analogs

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	346	0.35	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)	3.66	8.96	-11.55	0	5	0	58	378.469	7	↓ MOL2 SDF SMILES Flexibase

4851561

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.37	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.37	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)	3.15	8.1	-15.49	0	7	0	76	420.531	9	↓ MOL2 SDF SMILES Flexibase

2965966

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	232	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)	3.95	9.57	-12.96	0	5	0	58	374.506	7	↓ MOL2 SDF SMILES Flexibase

6728311

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	661	0.32	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	8.19	-13.24	0	6	0	67	390.505	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = OX2R-1-E
target.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 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 'OX2R-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=OX2R-1-E&target.type=B10&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": "OX2R-1-E",        
        "target.type": "B10"        

    });
</script>