ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53312573

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)	3.25	8.14	-9.02	0	4	0	49	282.295	3	↓ MOL2 SDF SMILES Flexibase

36127444

Analogs

5744565
3664072

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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)	5.95	14.8	-11.21	0	3	0	39	368.432	5	↓ MOL2 SDF SMILES Flexibase

36216098

Analogs

28088016

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	0.35	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	50	0.35	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	50	0.35	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	50	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.34	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	100	0.34	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	100	0.34	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	100	0.34	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	100	0.34	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	100	0.34	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	100	0.34	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	100	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)	1.99	6.37	-67.68	3	6	1	84	394.447	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.71	-21.64	2	6	0	83	393.439	2	↓ MOL2 SDF SMILES Flexibase

36966119

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	6.38	-11.35	1	3	42	187.198	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	5.86	-11.98	1	3	50	187.198	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	6.56	-11.35	1	3	50	187.198	2	↓ MOL2 SDF SMILES Flexibase

70004201

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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)	3.24	10.74	-15.33	0	4	0	56	300.317	2	↓ MOL2 SDF SMILES Flexibase

70007614

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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)	2.49	11.04	-15.45	0	5	0	59	293.326	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40008
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 = 40008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40008&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": "40008"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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