ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36151829

Analogs

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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	1	0.33	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5600	0.19	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	0.9	0.33	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	0.9	0.33	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	5600	0.19	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)	5.29	12.41	-58.32	2	7	1	70	539.766	6	↓ MOL2 SDF SMILES Flexibase

36151836

Analogs

36151853

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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	2	0.33	Binding ≤ 10μM
CP2D6-3-E	Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3500	0.21	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	1.6	0.33	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	1.6	0.33	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	3500	0.21	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)	5.68	13.8	-61.68	2	6	1	60	523.767	5	↓ MOL2 SDF SMILES Flexibase

36151841

Analogs

3987449
3987464

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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	4	0.29	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.21	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	3.7	0.30	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	3.7	0.30	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	900	0.21	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)	6.13	14.11	-57.75	2	6	1	60	577.737	6	↓ MOL2 SDF SMILES Flexibase

36151853

Analogs

36151836

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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	25	0.30	Binding ≤ 10μM
CP2D6-3-E	Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2300	0.22	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	25	0.30	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	25	0.30	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	2300	0.22	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)	5.23	13.1	-57.04	2	6	1	60	509.74	5	↓ MOL2 SDF SMILES Flexibase

36151860

Analogs

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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	1	0.33	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3200	0.20	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	0.7	0.34	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	0.7	0.34	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	3200	0.20	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)	6.15	14.57	-61.59	2	6	1	60	537.794	6	↓ MOL2 SDF SMILES Flexibase

36151880

Analogs

36351709

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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	2	0.31	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4500	0.19	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	2.4	0.31	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	2.4	0.31	Binding ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	4500	0.19	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)	5.67	13.04	-63.76	2	7	1	70	553.793	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73323
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 = 73323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73323&filter.purchasability=annotated

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', {
        "ring.id": "73323"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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