ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36126710

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	20	0.38	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.36	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	592	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	19.9	0.39	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	60	0.36	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	19.9	0.39	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	60	0.36	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	592	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)	3.21	10.01	-47.11	2	5	1	64	381.427	4	↓ MOL2 SDF SMILES Flexibase

36126711

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	15	0.35	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.33	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	411	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	14.7	0.35	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	53	0.33	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	14.7	0.35	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	53	0.33	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	411	0.29	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)	3.36	9.43	-48.11	2	6	1	73	429.443	5	↓ MOL2 SDF SMILES Flexibase

36126715

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	21	0.37	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	12	0.38	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	966	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	21.2	0.37	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	12	0.38	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	21.2	0.37	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	12	0.38	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	966	0.29	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)	3.35	10.08	-51.63	2	5	1	64	399.417	4	↓ MOL2 SDF SMILES Flexibase

36126720

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	10	0.37	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	31	0.35	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	10.4	0.37	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	31	0.35	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	10.4	0.37	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	31	0.35	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	390	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)	3.24	9.31	-48.62	2	6	1	73	411.453	5	↓ MOL2 SDF SMILES Flexibase

36126721

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.37	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	101	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	5.4	0.39	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	13	0.37	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	5.4	0.39	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	13	0.37	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	101	0.33	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)	3.27	9.31	-50.34	2	6	1	73	411.453	5	↓ MOL2 SDF SMILES Flexibase

36126728

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	48	0.32	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	47.7	0.32	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	47.7	0.32	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	1690	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)	2.43	8.91	-53.3	3	7	1	93	438.479	5	↓ MOL2 SDF SMILES Flexibase

36126738

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	20	0.35	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	39	0.33	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	581	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	20.3	0.35	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	39	0.33	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	20.3	0.35	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	39	0.33	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	581	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)	3.11	10.51	-57.33	2	6	1	81	423.464	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 61969
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 = 61969 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=61969&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": "61969"        

    });
</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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