ZINC 12

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	3802	0.58	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	339	0.70	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)	1.52	4.73	-10.04	1	2	0	29	195.287	4	↓ MOL2 SDF SMILES Flexibase

25972458

Analogs

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Vendors

Otava (Virtual)
- 9695644

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	84	0.52	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.62	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)	3.18	4.99	-12.58	2	4	0	50	256.305	4	↓ 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

28864687

Analogs

2995263

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Vendors

AsisChem
- J55323
Otava (Virtual)
- 9826533

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	41	0.69	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	68	0.67	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)	1.17	2.45	-11.81	1	4	0	48	209.245	5	↓ MOL2 SDF SMILES Flexibase

33882

Analogs

6091848
36489899

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And 67 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2B-4-E	Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	61	0.92	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.67	Binding ≤ 10μM
ADRB1-2-E	Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.64	Binding ≤ 10μM
D4A3N4-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	1.04	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	1.02	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5340	0.67	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5340	0.67	Binding ≤ 10μM
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	7100	0.66	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	9100	0.64	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
OPRK-2-E	Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	1.04	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	6400	0.66	Binding ≤ 10μM
SGMR1-4-E	Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic	Eukaryotes	3045	0.70	Binding ≤ 10μM
ARP19-1-E	Cyclic AMP Phosphoprotein (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.69	Functional ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.95	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	1.06	Functional ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	1.11	Functional ≤ 10μM
DRD2-3-E	Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic	Eukaryotes	843	0.77	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	29	0.96	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	10000	0.64	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1700	0.73	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	76	0.91	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	10000	0.64	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	5268	0.67	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)	-0.05	-1.62	-50.24	5	3	1	68	154.189	2	↓ MOL2 SDF SMILES Flexibase

25972451

Analogs

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Vendors

Otava (Virtual)
- 9695645

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	61	0.51	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.61	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)	4.02	5.78	-12.27	2	4	0	50	270.332	5	↓ MOL2 SDF SMILES Flexibase

25972444

Analogs

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Vendors

Otava (Virtual)
- 9695646

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	31	0.50	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), 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)	4.58	6.54	-12.08	2	4	0	50	284.359	6	↓ 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

13755755

Analogs

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Vendors

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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Vendors

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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Vendors

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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Vendors

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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Vendors

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

13755761

Analogs

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Vendors

Otava (Virtual)
- 1463972

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	822	0.47	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	822	0.47	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	822	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)	3.51	6.72	-10.5	1	3	0	38	249.354	8	↓ MOL2 SDF SMILES Flexibase

133520

Analogs

1548017
32232995

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And 17 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	870	0.53	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	870	0.53	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	870	0.53	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	3.47	-13.65	1	4	0	48	223.272	5	↓ MOL2 SDF SMILES Flexibase

13755754

Analogs

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Vendors

Otava (Virtual)
- 3365453

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	116	0.54	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	116	0.54	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	116	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)	3.46	6.78	-9.98	1	3	0	38	249.354	8	↓ MOL2 SDF SMILES Flexibase

13755738

Analogs

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Vendors

Otava (Virtual)
- 4573082
UORSY Make-on-demand
- PB28980165

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	789	0.57	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	789	0.57	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	789	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)	2.11	4.45	-10.13	1	3	0	38	207.273	5	↓ MOL2 SDF SMILES Flexibase

13755743

Analogs

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Vendors

Otava (Virtual)
- 4573189

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	741	0.50	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	741	0.50	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	741	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)	3.20	5.94	-10.51	1	3	0	38	235.327	7	↓ MOL2 SDF SMILES Flexibase

13755742

Analogs

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Otava (Virtual)
- 4573186

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	40	0.65	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	40	0.65	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.65	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	5.16	-10.46	1	3	0	38	221.3	6	↓ MOL2 SDF SMILES Flexibase

13755751

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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	2900	0.48	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	2900	0.48	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	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)	2.68	5.17	-9.57	1	3	0	38	221.3	6	↓ MOL2 SDF SMILES Flexibase

405213

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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	573	0.62	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	573	0.62	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	573	0.62	Binding ≤ 10μM
MTR1A-1-E	Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.85	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.85	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)	1.27	-0.48	-10.36	1	3	0	38	193.246	4	↓ MOL2 SDF SMILES Flexibase

391614

Analogs

32232995

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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-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	130	0.57	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	130	0.57	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	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)	1.75	4.29	-13.3	1	4	0	48	237.299	6	↓ MOL2 SDF SMILES Flexibase

13741562

Analogs

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Otava (Virtual)
- 4573184

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	958	0.60	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	958	0.60	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	958	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)	1.30	3.57	-10.92	1	3	0	38	193.246	4	↓ MOL2 SDF SMILES Flexibase

13755762

Analogs

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Otava (Virtual)
- 1463975

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	7000	0.38	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	7000	0.38	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	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)	4.01	7.5	-10.55	1	3	0	38	263.381	9	↓ MOL2 SDF SMILES Flexibase

13755741

Analogs

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Otava (Virtual)
- 4573185

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	62	0.67	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	62	0.67	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	62	0.67	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	4.39	-10.65	1	3	0	38	207.273	5	↓ MOL2 SDF SMILES Flexibase

13755753

Analogs

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Otava (Virtual)
- 3394591

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	339	0.53	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	339	0.53	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	339	0.53	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	6.01	-10.19	1	3	0	38	235.327	7	↓ MOL2 SDF SMILES Flexibase

13755752

Analogs

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Vendors

Otava (Virtual)
- 1463723

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	860	0.50	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	860	0.50	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	860	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)	3.24	5.94	-9.36	1	3	0	38	235.327	7	↓ MOL2 SDF SMILES Flexibase

404234

Analogs

36778795
36778796

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And 17 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-2-E	Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	208	0.78	Binding ≤ 10μM
5HT2C-3-E	Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	960	0.70	Binding ≤ 10μM
MTR1A-2-E	Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.94	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.94	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.94	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)	1.72	3.29	-43.7	3	2	1	37	231.113	3	↓ MOL2 SDF SMILES Flexibase

13741569

Analogs

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Vendors

Otava (Virtual)
- 4626256

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	42	0.69	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	42	0.69	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.69	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)	2.06	4.26	-9.95	1	3	0	38	272.142	4	↓ MOL2 SDF SMILES Flexibase

13741564

Analogs

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Otava (Virtual)
- 4576209

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	18	0.64	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	18	0.64	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.64	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)	2.14	3.72	-11.17	1	4	0	48	237.299	6	↓ MOL2 SDF SMILES Flexibase

13741563

Analogs

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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	70	0.63	Binding ≤ 10μM
MTR1B-2-E	Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic	Eukaryotes	70	0.63	Binding ≤ 10μM
MTR1C-1-E	Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	70	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)	1.30	2.92	-11.4	1	4	0	48	223.272	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = MTR1A-2-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 'MTR1A-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=MTR1A-2-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": "MTR1A-2-E",        
        "target.type": "B10"        

    });
</script>