ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.62	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.62	Functional ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.62	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)	2.46	-0.43	-12.34	1	3	0	38	243.306	4	↓ MOL2 SDF SMILES Flexibase

5833

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	787	0.45	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	787	0.45	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	787	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)	3.43	-0.66	-10.22	1	2	0	29	253.345	4	↓ MOL2 SDF SMILES Flexibase

2568228

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	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)	3.12	6.99	-13.76	2	4	0	54	308.381	5	↓ MOL2 SDF SMILES Flexibase

2534152

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.47	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.47	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.47	Binding ≤ 10μM
Z50573-1-O	Xenopus Laevis (cluster #1 Of 2), Other	Other	70	0.48	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)	3.09	-1.4	-12.45	2	3	0	44	278.355	4	↓ MOL2 SDF SMILES Flexibase

1645265

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NCI Plated 2007
- 674639

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	148	0.40	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	148	0.40	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	148	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)	3.97	0.44	-8.71	2	3	0	44	332.325	5	↓ MOL2 SDF SMILES Flexibase

3941

Analogs

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Popular Name: LUZINDOLE LUZINDOLE

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And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1606	0.37	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1606	0.37	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1606	0.37	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	2100	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)	3.61	8.44	-12.45	2	3	0	45	292.382	5	↓ MOL2 SDF SMILES Flexibase

13777738

Analogs

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Otava (Virtual)
- 9820028

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.52	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.52	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	41	0.52	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	7	0.57	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)	2.82	5.41	-11.42	2	4	0	54	272.348	3	↓ MOL2 SDF SMILES Flexibase

13777739

Analogs

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Otava (Virtual)
- 9820028

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.52	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.52	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	41	0.52	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	7	0.57	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)	2.82	5.39	-11.32	2	4	0	54	272.348	3	↓ MOL2 SDF SMILES Flexibase

10146664

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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
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.66	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.66	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.66	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)	2.84	-1.38	-13.94	2	4	0	54	260.337	6	↓ MOL2 SDF SMILES Flexibase

13777756

Analogs

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Otava (Virtual)
- 9820031

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	570	0.42	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	570	0.42	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	570	0.42	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	195	0.45	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)	2.81	6.18	-11.12	2	4	0	54	284.359	3	↓ MOL2 SDF SMILES Flexibase

13777757

Analogs

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Otava (Virtual)
- 9820031

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	570	0.42	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	570	0.42	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	570	0.42	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	195	0.45	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)	2.81	6.16	-11.11	2	4	0	54	284.359	3	↓ MOL2 SDF SMILES Flexibase

2516056

Analogs

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Popular Name: DNC004133 DNC004133

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (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)	2.65	4.5	-11.69	2	4	0	54	358.179	4	↓ MOL2 SDF SMILES Flexibase

13777742

Analogs

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Otava (Virtual)
- 9820029

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	560	0.42	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	560	0.42	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	560	0.42	Binding ≤ 10μM
Z50573-1-O	Xenopus Laevis (cluster #1 Of 2), Other	Other	10000	0.33	Functional ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	25	0.51	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)	3.38	6.17	-11.16	2	4	0	54	286.375	4	↓ MOL2 SDF SMILES Flexibase

13777745

Analogs

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Otava (Virtual)
- 9820029

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	560	0.42	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	560	0.42	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	560	0.42	Binding ≤ 10μM
Z50573-1-O	Xenopus Laevis (cluster #1 Of 2), Other	Other	10000	0.33	Functional ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	25	0.51	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)	3.38	6.15	-11.17	2	4	0	54	286.375	4	↓ MOL2 SDF SMILES Flexibase

1658592

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	153	0.60	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	153	0.60	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	153	0.60	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)	2.11	-2.51	-12.87	2	3	0	44	281.153	4	↓ MOL2 SDF SMILES Flexibase

13741568

Analogs

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Popular Name: LS-9552 LS-9552

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Vendors

Otava (Virtual)
- 4627000

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	217	0.58	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	217	0.58	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	217	0.58	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)	2.16	5.08	-10.12	1	3	0	38	221.3	5	↓ MOL2 SDF SMILES Flexibase

13755749

Analogs

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Popular Name: DNC010690 DNC010690

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Vendors

AsisChem
- J38653

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.72	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.72	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.72	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)	2.65	5.17	-9.63	1	3	0	38	221.3	6	↓ MOL2 SDF SMILES Flexibase

13755755

Analogs

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Otava (Virtual)
- 3365456

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	9190	0.37	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	9190	0.37	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	9190	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)	3.96	7.56	-10.02	1	3	0	38	263.381	9	↓ MOL2 SDF SMILES Flexibase

13755760

Analogs

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Otava (Virtual)
- 1463971

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	1400	0.48	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	1400	0.48	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.48	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)	2.95	5.95	-10.73	1	3	0	38	235.327	7	↓ MOL2 SDF SMILES Flexibase

13755739

Analogs

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Otava (Virtual)
- 4573083

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	748	0.54	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	748	0.54	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	748	0.54	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	5.21	-9.91	1	3	0	38	221.3	6	↓ MOL2 SDF SMILES Flexibase

13755745

Analogs

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Vendors

AsisChem
- J11565

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	374	0.56	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	374	0.56	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	374	0.56	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)	2.63	5.23	-9.26	1	3	0	38	221.3	6	↓ MOL2 SDF SMILES Flexibase

13741567

Analogs

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Popular Name: LS-9829 LS-9829

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	192	0.63	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	192	0.63	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	192	0.63	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)	1.70	4.3	-10.38	1	3	0	38	207.273	4	↓ MOL2 SDF SMILES Flexibase

13741565

Analogs

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Otava (Virtual)
- 4576212

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	386	0.50	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	386	0.50	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	386	0.50	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)	2.13	4.49	-10.99	1	4	0	48	249.31	6	↓ MOL2 SDF SMILES Flexibase

13741570

Analogs

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Otava (Virtual)
- 4626257

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.71	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.71	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.71	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)	2.90	5.07	-9.69	1	3	0	38	286.169	5	↓ MOL2 SDF SMILES Flexibase

13781233

Analogs

34981067
34981068
34981069
34981070

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	665	0.62	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	665	0.62	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	665	0.62	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.73	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.73	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)	1.76	5.32	-9.17	1	2	0	29	189.258	1	↓ MOL2 SDF SMILES Flexibase

13781234

Analogs

34981067
34981068
34981069
34981070

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	665	0.62	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	665	0.62	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	665	0.62	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.73	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.73	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)	1.76	5.32	-9.26	1	2	0	29	189.258	1	↓ MOL2 SDF SMILES Flexibase

13833080

Analogs

31704291
31704295
31704298
31704301
37790703

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.64	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.64	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.64	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.79	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.79	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)	3.16	6.9	-8.71	1	2	0	29	217.312	3	↓ MOL2 SDF SMILES Flexibase

13833081

Analogs

31704291
31704295
31704298
31704301
37790703

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.64	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.64	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.64	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.79	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.79	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)	3.16	6.9	-8.71	1	2	0	29	217.312	3	↓ MOL2 SDF SMILES Flexibase

66104

Analogs

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And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1640	0.51	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1640	0.51	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1640	0.51	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)	0.91	1.46	-14.44	3	4	0	65	218.256	3	↓ MOL2 SDF SMILES Flexibase

174849

Analogs

6645436
34544038
31256

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And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	701	0.57	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	701	0.57	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	701	0.57	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)	1.41	4.33	-12.32	2	3	0	45	202.257	3	↓ MOL2 SDF SMILES Flexibase

317413

Analogs

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	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)	2.28	-1.53	-14.16	2	4	0	54	246.31	5	↓ MOL2 SDF SMILES Flexibase

57237

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	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)	2.05	4.17	-14.22	2	4	0	54	266.728	4	↓ MOL2 SDF SMILES Flexibase

352027

Analogs

6645436
6645437
34544038
31256

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	398	0.56	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	398	0.56	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	398	0.56	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)	2.25	5.15	-12.05	2	3	0	45	216.284	4	↓ MOL2 SDF SMILES Flexibase

13777713

Analogs

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Vendors

Otava (Virtual)
- 9819498

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	0.44	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	0.44	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), 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)	3.35	6.87	-9.73	2	3	0	45	256.349	3	↓ MOL2 SDF SMILES Flexibase

13777716

Analogs

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Vendors

Otava (Virtual)
- 9819498

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	0.44	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	0.44	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), 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)	3.35	6.87	-9.72	2	3	0	45	256.349	3	↓ MOL2 SDF SMILES Flexibase

12031889

Analogs

36612220
6645436

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	98	0.58	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	98	0.58	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	98	0.58	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	-1.4	-11.8	2	3	0	45	230.311	5	↓ MOL2 SDF SMILES Flexibase

13777733

Analogs

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Vendors

Otava (Virtual)
- 9820027

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	219	0.49	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	219	0.49	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	219	0.49	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	32	0.55	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)	1.98	4.59	-11.68	2	4	0	54	258.321	2	↓ MOL2 SDF SMILES Flexibase

13777736

Analogs

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Vendors

Otava (Virtual)
- 9820027

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	219	0.49	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	219	0.49	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	219	0.49	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	32	0.55	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)	1.98	4.57	-11.76	2	4	0	54	258.321	2	↓ MOL2 SDF SMILES Flexibase

13777707

Analogs

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Vendors

Otava (Virtual)
- 9819497

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	436	0.49	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	436	0.49	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	436	0.49	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	3270	0.43	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)	2.79	6.11	-9.95	2	3	0	45	242.322	2	↓ MOL2 SDF SMILES Flexibase

13777710

Analogs

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Vendors

Otava (Virtual)
- 9819497

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	436	0.49	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	436	0.49	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	436	0.49	Binding ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	3270	0.43	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)	2.79	6.11	-9.93	2	3	0	45	242.322	2	↓ MOL2 SDF SMILES Flexibase

13777703

Analogs

39332263
39332265

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Popular Name: DNC012294 DNC012294

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Vendors

Otava (Virtual)
- 9819496

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	5350	0.43	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	5350	0.43	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	5350	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)	1.95	5.28	-10.23	2	3	0	45	228.295	1	↓ MOL2 SDF SMILES Flexibase

13777705

Analogs

39332263
39332265

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Popular Name: DNC012294 DNC012294

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Vendors

Otava (Virtual)
- 9819496

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	5350	0.43	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	5350	0.43	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	5350	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)	1.95	5.32	-10.16	2	3	0	45	228.295	1	↓ MOL2 SDF SMILES Flexibase

6068952

Analogs

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Vendors

Chembo Pharma
- KB-300627

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	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)	2.88	-1.76	-13.77	2	4	0	54	315.2	4	↓ MOL2 SDF SMILES Flexibase

13781235

Analogs

31704291
31704295
31704298
31704301
37997273

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	145	0.64	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	145	0.64	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	145	0.64	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.76	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.76	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)	2.60	6.13	-8.88	1	2	0	29	203.285	2	↓ MOL2 SDF SMILES Flexibase

13781236

Analogs

31704291
31704295
31704298
31704301
37997273

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	145	0.64	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	145	0.64	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	145	0.64	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.76	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.76	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)	2.60	6.12	-8.92	1	2	0	29	203.285	2	↓ MOL2 SDF SMILES Flexibase

1645258

Analogs

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.46	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.46	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	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)	2.24	-1.87	-11.78	2	3	0	44	228.295	4	↓ MOL2 SDF SMILES Flexibase

495006

Analogs

31256

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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
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	377	0.50	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	377	0.50	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	377	0.50	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)	2.30	4.73	-9.18	2	3	0	45	256.227	4	↓ MOL2 SDF SMILES Flexibase

13781225

Analogs

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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
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	138	0.60	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	138	0.60	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	138	0.60	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)	2.35	4.8	-10.54	2	3	0	45	281.153	3	↓ MOL2 SDF SMILES Flexibase

57060

Analogs

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Popular Name: Melatonin Melatonin

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And 57 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MT3-1-E	Metallothionein-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	65	0.59	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	65	0.59	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.63	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	0	0.00	Functional ≤ 10μM
Z81346-1-O	Melanophores (Melanophore Cells) (cluster #1 Of 1), Other	Other	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)	1.45	3.62	-14.46	2	4	0	54	232.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	3.72	-41.44	2	4	1	52	233.291	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	3.72	-41.43	2	4	1	52	233.291	4	↓ MOL2 SDF SMILES Flexibase

1667359

Analogs

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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
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic	Eukaryotes	59	0.56	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	59	0.56	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.56	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)	2.31	-0.01	-13.1	1	4	0	47	251.326	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = MTR1A_CHICK
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 'MTR1A\\_CHICK' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=MTR1A_CHICK&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": "MTR1A_CHICK"        

    });
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