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

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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

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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

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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

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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

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Popular Name: TCSOX229 TCSOX229

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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

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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

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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

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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

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Popular Name: Almorexant Almorexant

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And 5 More

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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

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And 6 More

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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

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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

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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

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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

13512099

Analogs

4860424

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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	794	0.28	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.41	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2000	0.27	ADME/T ≤ 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)	4.14	11.69	-15.25	1	7	0	86	422.51	7	↓ MOL2 SDF SMILES Flexibase

13512057

Analogs

4860424

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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	631	0.29	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.40	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)	4.14	11.64	-14.93	1	7	0	86	422.51	7	↓ MOL2 SDF SMILES Flexibase

13512090

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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	1259	0.28	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	501	0.29	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)	4.14	11.92	-15.07	1	7	0	86	422.51	7	↓ MOL2 SDF SMILES Flexibase

13512421

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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	398	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)	4.14	11.97	-14.83	1	7	0	86	422.51	7	↓ MOL2 SDF SMILES Flexibase

13512158

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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	2512	0.25	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.35	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)	3.75	10.52	-14.99	1	8	0	95	438.509	8	↓ MOL2 SDF SMILES Flexibase

13512522

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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	1000	0.28	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.35	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)	4.09	10.99	-16.94	1	7	0	86	446.891	7	↓ MOL2 SDF SMILES Flexibase

4860325

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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	1000	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)	3.32	2.01	-14.91	1	7	0	86	394.456	7	↓ MOL2 SDF SMILES Flexibase

4860379

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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	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)	3.77	2.27	-15.17	1	7	0	86	408.483	7	↓ MOL2 SDF SMILES Flexibase

4860424

Analogs

13512057
13512099

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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	2512	0.27	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.35	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)	3.74	2.27	-15.17	1	7	0	86	408.483	7	↓ MOL2 SDF SMILES Flexibase

4860808

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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	158	0.33	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)	3.48	2.75	-15.21	1	7	0	86	412.446	7	↓ MOL2 SDF SMILES Flexibase

4860623

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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	501	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)	3.46	2.69	-17.25	1	7	0	86	412.446	7	↓ MOL2 SDF SMILES Flexibase

4860637

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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	1995	0.28	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)	3.43	2.8	-14.07	1	7	0	86	412.446	7	↓ MOL2 SDF SMILES Flexibase

13512306

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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	1995	0.28	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	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)	4.00	10.94	-14.65	1	7	0	86	428.901	7	↓ MOL2 SDF SMILES Flexibase

13512481

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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	1995	0.28	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	63	0.35	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)	3.97	10.87	-16.28	1	7	0	86	428.901	7	↓ MOL2 SDF SMILES Flexibase

13512432

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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	501	0.29	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)	3.33	9.85	-14.88	1	8	0	95	424.482	8	↓ MOL2 SDF SMILES Flexibase

13512116

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TimTec
- ST50349546
Ambinter
- Amb9098790

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	200	0.31	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)	3.37	9.64	-16.55	1	8	0	95	424.482	8	↓ MOL2 SDF SMILES Flexibase

13512208

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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	2512	0.25	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	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)	3.22	10.83	-20.71	1	8	0	103	436.493	8	↓ MOL2 SDF SMILES Flexibase

13512581

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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	3162	0.25	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	316	0.29	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)	3.19	10.75	-23.31	1	8	0	103	436.493	8	↓ MOL2 SDF SMILES Flexibase

13512458

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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	794	0.28	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	158	0.31	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)	3.42	10.75	-16.14	1	8	0	89	437.525	8	↓ MOL2 SDF SMILES Flexibase

13512006

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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	1585	0.27	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)	3.42	11.32	-15.47	1	7	0	86	422.51	9	↓ MOL2 SDF SMILES Flexibase

44358545

Analogs

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Chembo Pharma
- KB-77864

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	19	0.29	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.29	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)	3.77	10.38	-22.97	2	8	0	100	535.695	8	↓ MOL2 SDF SMILES Flexibase

40380216

Analogs

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Chembo Pharma
- KB-77865

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	10	0.35	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	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)	3.57	7.78	-30.94	3	8	0	106	487.01	5	↓ MOL2 SDF SMILES Flexibase

40393350

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Chembo Pharma
- KB-77856

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	0.34	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.35	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)	4.76	10.69	-31.38	2	6	1	61	461.63	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	9.64	-12.67	1	6	0	59	460.622	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.36	-37.79	2	6	1	61	461.63	8	↓ MOL2 SDF SMILES Flexibase

40393351

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Chembo Pharma
- KB-77857

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	0.34	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.35	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)	4.76	11.76	-30.91	2	6	1	61	461.63	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	10.76	-13.51	1	6	0	59	460.622	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.6	-41.31	2	6	1	61	461.63	8	↓ MOL2 SDF SMILES Flexibase

40392765

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Chembo Pharma
- KB-80193

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	26	0.30	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.33	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)	5.09	12.57	-38.13	2	5	1	51	481.611	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	11.77	-10.31	1	5	0	50	480.603	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	11.91	-33.93	2	5	1	51	481.611	7	↓ MOL2 SDF SMILES Flexibase

40848067

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Chembo Pharma
- KB-77862

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	27	0.32	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.31	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)	3.37	10.49	-27.52	1	7	0	80	479.631	4	↓ MOL2 SDF SMILES Flexibase

40847678

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Chembo Pharma
- KB-77863

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	7	0.34	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.31	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)	3.70	12.02	-21.06	1	7	0	80	491.642	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = OX2R_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 'OX2R\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=OX2R_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "OX2R_HUMAN"        

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