ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.33	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	872	0.28	Functional ≤ 10μM
Z80175-1-O	IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	872	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)	5.85	2.76	-46.45	2	3	1	33	403.521	5	↓ MOL2 SDF SMILES Flexibase

3972273

Analogs

603684

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Popular Name: S-20951 S-20951

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Vendors

Chembo Pharma
- KB-80782

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	85	0.33	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	872	0.28	Functional ≤ 10μM
Z80175-1-O	IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other	Other	872	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)	5.85	2.78	-46.44	2	3	1	33	403.521	5	↓ MOL2 SDF SMILES Flexibase

12853771

Analogs

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6500	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)	3.90	11.2	-47.27	2	3	1	34	321.444	5	↓ MOL2 SDF SMILES Flexibase

3961870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ATC-0175 ATC-0175

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Vendors

Sigma Aldrich (Building Blocks)
- A3355|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	17	0.35	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	10	0.36	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.29	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	260	0.30	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.31	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.25	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	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)	4.35	12.37	-38.09	3	6	1	71	426.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	12.03	-15.66	2	6	0	70	425.483	5	↓ MOL2 SDF SMILES Flexibase

20114379

Analogs

4799637

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	45	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.91	9.52	-32.76	2	5	1	50	401.534	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	11.73	-46.88	2	5	1	50	401.534	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	9.26	-15.85	1	5	0	48	400.526	4	↓ MOL2 SDF SMILES Flexibase

9597615

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS001827801

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	327	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	-2.32	-100.21	4	7	2	80	500.018	7	↓ MOL2 SDF SMILES Flexibase

20108587

Analogs

4799602

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	114	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)	6.06	14.56	-46.22	2	5	1	50	431.604	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.06	12.34	-13.49	1	5	0	48	430.596	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.06	12.67	-30.17	2	5	1	50	431.604	7	↓ MOL2 SDF SMILES Flexibase

6222594

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	191	0.35	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1036	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)	5.24	1.71	-56.52	2	4	1	46	361.465	5	↓ MOL2 SDF SMILES Flexibase

20114377

Analogs

4799634

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1800	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	9.37	-34.68	2	5	1	50	421.952	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	11.58	-48.08	2	5	1	50	421.952	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	9.11	-17.1	1	5	0	48	420.944	4	↓ MOL2 SDF SMILES Flexibase

16603986

Analogs

37846697
37847013
43056681
43113377
46468398

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	302	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)	2.99	8.4	-45.85	2	5	1	52	355.458	6	↓ MOL2 SDF SMILES Flexibase

3815899

Analogs

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Popular Name: GW-3430 GW-3430

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Vendors

Ryan Scientific
- 048-04708
Ryan Scientific BB
- 093-62006

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1170	0.25	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	89	0.30	Functional ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9300	0.21	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1600	0.25	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)	4.97	0.74	-44.48	1	6	1	57	483.013	7	↓ MOL2 SDF SMILES Flexibase

87267

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	347	0.35	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	948	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)	4.13	11.98	-46.73	2	3	1	34	345.466	4	↓ MOL2 SDF SMILES Flexibase

3961758

Analogs

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Popular Name: SNAP-94847 SNAP-94847

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Vendors

Active BioPharma
- 2716
ChemMol
- 97901386

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	180	0.27	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.27	Functional ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	7400	0.21	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)	6.42	3.77	-59.95	2	4	1	42	479.591	7	↓ MOL2 SDF SMILES Flexibase

25540072

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.28	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)	3.78	11.76	-10.01	3	6	0	80	368.872	6	↓ MOL2 SDF SMILES Flexibase

15777176

Analogs

31302890

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Popular Name: DNC008102 DNC008102

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Vendors

Florida Heterocyclic Compounds
- 26140

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.28	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)	4.65	6.74	-18.51	0	5	0	72	437.627	11	↓ MOL2 SDF SMILES Flexibase

2516029

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	150	0.37	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	350	0.35	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	190	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)	4.81	11.1	-49.94	2	3	1	42	393.334	6	↓ MOL2 SDF SMILES Flexibase

20108598

Analogs

4799612

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2630	0.25	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)	5.41	12.56	-45.9	2	6	1	59	439.967	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	10.35	-13.28	1	6	0	58	438.959	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	10.65	-30.3	2	6	1	59	439.967	5	↓ MOL2 SDF SMILES Flexibase

15778673

Analogs

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Popular Name: DNC008101 DNC008101

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Vendors

Florida Heterocyclic Compounds
- 30809

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7500	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.04	14.77	-5.61	0	1	0	3	393.621	9	↓ MOL2 SDF SMILES Flexibase

15776492

Analogs

31302890

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Popular Name: DNC008103 DNC008103

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Vendors

Florida Heterocyclic Compounds
- 24110

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7500	0.24	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)	3.60	6.35	-16.56	0	5	0	72	443.59	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = MCHR1-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'MCHR1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=MCHR1-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "MCHR1-1-E",        
        "target.type": "B10"        

    });
</script>