ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56738461

Analogs

3943034

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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	2	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.34	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.33	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	109	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2.6	0.35	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	1.56	0.36	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	11.2	0.33	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	62	0.30	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	9.2	0.33	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	1.56	0.36	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2.6	0.35	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	11.2	0.33	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	9.2	0.33	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	62	0.30	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	109	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)	6.14	12.23	-60.22	2	4	1	47	472.008	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.14	10.04	-11.29	1	4	0	46	471	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.14	12.67	-106.99	3	4	2	48	473.016	3	↓ MOL2 SDF SMILES Flexibase

56738548

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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	1	0.39	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	403	0.28	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	225	0.29	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	724	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.1	0.39	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	1.1	0.39	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	308	0.28	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	97	0.31	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	225	0.29	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	1.1	0.39	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.1	0.39	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	308	0.28	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	225	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	97	0.31	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	724	0.27	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)	5.88	10.43	-62.83	2	4	1	47	466.388	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	8.12	-12.46	1	4	0	46	465.38	1	↓ MOL2 SDF SMILES Flexibase

56738549

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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	55	0.33	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	91	0.32	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3220	0.25	Binding ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	666	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	5	0.37	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	55	0.33	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	265	0.30	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	200	0.30	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	55	0.33	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	5	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	265	0.30	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	3220	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	200	0.30	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	666	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)	5.40	10.03	-62.28	2	4	1	47	476.394	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	7.72	-11.96	1	4	0	46	475.386	1	↓ MOL2 SDF SMILES Flexibase

56738551

Analogs

3943034

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	11	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	78	0.32	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	900	0.27	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	565	0.28	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	177	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.4	0.38	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	10.9	0.36	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	333	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	148	0.31	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	900	0.27	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	10.9	0.36	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.4	0.38	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	333	0.29	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	900	0.27	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	148	0.31	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	565	0.28	Functional ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	177	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)	5.27	9.93	-62.24	2	4	1	47	431.943	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	7.61	-12.13	1	4	0	46	430.935	1	↓ MOL2 SDF SMILES Flexibase

56738553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methylBLAHol methylBLAHol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	595	0.36	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	66	0.42	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.32	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	152	0.40	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	68	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	8	0.47	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	595	0.36	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	66	0.42	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13	0.46	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	595	0.36	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	8	0.47	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	66	0.42	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	3000	0.32	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13	0.46	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	152	0.40	Functional ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	67.7	0.42	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)	DL
Ref Reference (pH 7)	2.65	6.01	-59.29	2	4	1	47	321.4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	3.7	-11.89	1	4	0	46	320.392	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	6.45	-95.45	3	4	2	48	322.408	↓ MOL2 SDF SMILES Flexibase

56738555

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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	2	0.41	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	24	0.36	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.34	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	99	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.9	0.41	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	81	0.33	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	24	0.36	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.9	0.41	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	81	0.33	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	24	0.36	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	48.4	0.34	Functional ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	98.7	0.33	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	1030	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)	4.59	9.41	-61.56	2	4	1	47	397.498	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	7.1	-12.39	1	4	0	46	396.49	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	9.85	-99.99	3	4	2	48	398.506	1	↓ MOL2 SDF SMILES Flexibase

56738556

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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	74	0.31	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	4770	0.23	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1310	0.26	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	489	0.28	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	447	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3.7	0.37	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	74	0.31	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	278	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	93	0.31	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	74	0.31	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	3.7	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	278	0.29	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	1310	0.26	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	93	0.31	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	489	0.28	Functional ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	447	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)	5.88	10.38	-65.11	2	4	1	47	466.388	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	8.07	-13.3	1	4	0	46	465.38	1	↓ MOL2 SDF SMILES Flexibase

58534247

Analogs

3943034

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	5.27	9.92	-61.22	2	4	1	47	431.943	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	7.61	-11.6	1	4	0	46	430.935	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 163301
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 = 163301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=163301&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": "163301"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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