ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66065934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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	2	0.31	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2.02	0.31	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.03	0.32	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	2.02	0.31	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.03	0.32	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)	5.07	10.9	-51.02	3	7	1	81	535.705	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	8.65	-11.11	2	7	0	80	534.697	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	12.08	-103.31	4	7	2	86	536.713	10	↓ MOL2 SDF SMILES Flexibase

66065935

Analogs

34983203

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	1	0.36	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.73	0.37	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.19	0.39	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.73	0.37	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.19	0.39	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)	2.35	10.58	-79.8	4	7	1	100	479.597	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	9.64	-77.16	3	7	0	95	478.589	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.4	-46.82	2	7	-1	94	477.581	8	↓ MOL2 SDF SMILES Flexibase

66065936

Analogs

34983203

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	1	0.36	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.81	0.36	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.16	0.39	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.81	0.36	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.16	0.39	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)	2.35	9.99	-84.38	4	7	1	100	479.597	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	8.83	-87.23	3	7	0	95	478.589	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	6.59	-54.3	2	7	-1	94	477.581	8	↓ MOL2 SDF SMILES Flexibase

66074563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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	1	0.32	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.26	0.32	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.4	0.32	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	1.26	0.32	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.4	0.32	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)	5.07	11.96	-47.67	3	7	1	81	535.705	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	9.72	-8.91	2	7	0	80	534.697	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	12.65	-99.56	4	7	2	86	536.713	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 465849
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 = 465849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=465849&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": "465849"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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