ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13671923

Analogs

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Popular Name: DNC005784 DNC005784

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	16	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	16	0.34	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	16	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)	4.90	12.07	-46.21	2	6	1	59	431.56	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	9.87	-13.49	1	6	0	58	430.552	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	10.17	-30.96	2	6	1	59	431.56	6	↓ MOL2 SDF SMILES Flexibase

13671925

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	95	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	95	0.29	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	95	0.29	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)	5.64	12.48	-46.11	2	6	1	59	459.614	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.64	10.17	-16.27	1	6	0	58	458.606	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	10.44	-33.66	2	6	1	59	459.614	7	↓ MOL2 SDF SMILES Flexibase

13671931

Analogs

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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	12.55	-48.22	2	6	1	59	459.614	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.41	10.24	-18.46	1	6	0	58	458.606	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	10.5	-34.7	2	6	1	59	459.614	7	↓ MOL2 SDF SMILES Flexibase

13671935

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	16	0.31	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	16	0.31	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.81	11.42	-45.67	2	6	1	59	485.53	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.81	9.12	-15.61	1	6	0	58	484.522	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	9.38	-33.74	2	6	1	59	485.53	7	↓ MOL2 SDF SMILES Flexibase

13671939

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	346	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	29	0.31	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	29	0.31	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	10.9	-46.44	2	6	1	59	471.503	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	8.6	-15.65	1	6	0	58	470.495	7	↓ MOL2 SDF SMILES Flexibase

13671944

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	50	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	476	0.25	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	476	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)	5.51	11.67	-43.75	2	6	1	59	485.53	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	9.35	-15.08	1	6	0	58	484.522	7	↓ MOL2 SDF SMILES Flexibase

13671959

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.25	Binding ≤ 10μM
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	65	0.30	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	88	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	4	0.36	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	4	0.36	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	1100	0.25	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	88	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.84	8.55	-54.09	3	6	1	71	457.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	7.13	-16.77	2	6	0	66	456.468	6	↓ MOL2 SDF SMILES Flexibase

13671963

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	409	0.26	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1160	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	100	0.28	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	100	0.28	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	1160	0.24	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	9.86	-48.48	3	6	1	71	485.53	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.85	10.12	-101.14	4	6	2	72	486.538	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150678
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 150678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=150678&filter.purchasability=annotated

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<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', {
        "ring.id": "150678"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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