ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36215558

Analogs

36215561
36215565
36215568
36215582
36215586

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	48	0.23	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.26	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.25	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	21.7	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4.73	0.26	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	21.7	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4.73	0.26	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	17.5	0.25	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	2.39	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)	0.86	2.16	-56.86	9	12	1	193	609.748	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	1.89	-17.98	8	12	0	192	608.74	8	↓ MOL2 SDF SMILES Flexibase

36215561

Analogs

36215565
36215568
36215582
36215586
36215592

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	48	0.23	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.26	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.25	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	21.7	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4.73	0.26	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	21.7	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4.73	0.26	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	17.5	0.25	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	2.39	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)	0.86	2	-64.96	9	12	1	193	609.748	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	1.71	-22.21	8	12	0	192	608.74	8	↓ MOL2 SDF SMILES Flexibase

36215565

Analogs

36215568
36215582
36215586
36215592
36215596

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	48	0.23	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.26	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.25	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	21.7	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4.73	0.26	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	21.7	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4.73	0.26	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	17.5	0.25	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	2.39	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)	0.86	2.73	-57.22	9	12	1	193	609.748	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	2.45	-19.95	8	12	0	192	608.74	8	↓ MOL2 SDF SMILES Flexibase

36215568

Analogs

36215582
36215586
36215592
36215596
3951243

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	48	0.23	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.26	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.25	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	21.7	0.24	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4.73	0.26	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	21.7	0.24	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	4.73	0.26	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	17.5	0.25	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	2.39	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)	0.86	2.57	-67.14	9	12	1	193	609.748	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	2.27	-24.51	8	12	0	192	608.74	8	↓ MOL2 SDF SMILES Flexibase

36215582

Analogs

36215586
36215592
36215596
36215558
36215561

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	32	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	141	0.22	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	14.6	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.4	0.25	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	14.6	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.4	0.25	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	141	0.22	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	4.8	0.26	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)	0.86	2.37	-56.01	9	12	1	193	609.748	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	1.34	-16.51	8	12	0	192	608.74	8	↓ MOL2 SDF SMILES Flexibase

36215586

Analogs

36215592
36215596
36215558
36215561

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	32	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	141	0.22	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	14.6	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.4	0.25	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	14.6	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.4	0.25	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	141	0.22	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	4.8	0.26	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)	0.86	2.19	-64.35	9	12	1	193	609.748	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	1.16	-20.87	8	12	0	192	608.74	8	↓ MOL2 SDF SMILES Flexibase

36215592

Analogs

36215596
36215558
36215561

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	32	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	141	0.22	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	14.6	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.4	0.25	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	14.6	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.4	0.25	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	141	0.22	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	4.8	0.26	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)	0.86	2.94	-56.29	9	12	1	193	609.748	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	1.92	-18.7	8	12	0	192	608.74	8	↓ MOL2 SDF SMILES Flexibase

36215596

Analogs

36215652
36215655
34970022
34970023
36215558

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	32	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.24	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	141	0.22	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	14.6	0.25	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.4	0.25	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	14.6	0.25	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.4	0.25	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	141	0.22	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	4.8	0.26	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)	0.86	2.77	-66.57	9	12	1	193	609.748	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	1.74	-23.36	8	12	0	192	608.74	8	↓ MOL2 SDF SMILES Flexibase

36338730

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
Q94F81-1-E	Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q94F81_MAIZE	Q94F81	Histone Deacetylase HD2, Maize	110	0.30	Binding ≤ 1μM
Q94F81_MAIZE	Q94F81	Histone Deacetylase HD2, Maize	110	0.30	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)	-0.14	2.35	-27.05	4	10	0	146	452.552	7	↓ MOL2 SDF SMILES Flexibase

36338731

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
Q94F81-1-E	Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q94F81_MAIZE	Q94F81	Histone Deacetylase HD2, Maize	110	0.30	Binding ≤ 1μM
Q94F81_MAIZE	Q94F81	Histone Deacetylase HD2, Maize	110	0.30	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)	-0.14	2.5	-27.11	4	10	0	146	452.552	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86832
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 = 86832 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86832&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": "86832"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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