ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36533513

Analogs

38523950
33828790
33828791

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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)	2.38	5.9	-39.85	2	2	1	26	218.32	0	↓ MOL2 SDF SMILES Flexibase

26147013

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7	0.36	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100491	Z100491	Sigma 2 Receptor	0.25	0.42	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	7	0.36	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	0.25	0.42	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	7	0.36	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)	6.26	16.99	-43.35	1	3	1	19	443.636	6	↓ MOL2 SDF SMILES Flexibase

26147021

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	15	0.34	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	3	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100491	Z100491	Sigma 2 Receptor	3	0.37	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	15	0.34	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	3	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	15	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)	5.63	16.54	-45.91	1	3	1	19	427.543	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	14.19	-7.14	0	3	0	17	426.535	4	↓ MOL2 SDF SMILES Flexibase

58534068

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MC4R-1-E	Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM
MC4R-1-E	Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.29	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	295	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MC4R_HUMAN	P32245	Melanocortin Receptor 4, Human	6.6	0.29	Binding ≤ 1μM
MC4R_HUMAN	P32245	Melanocortin Receptor 4, Human	6.6	0.29	Binding ≤ 10μM
MC4R_HUMAN	P32245	Melanocortin Receptor 4, Human	9.8	0.29	Functional ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	295	0.23	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)	6.23	15.92	-59.34	1	5	1	58	557.105	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.23	13.46	-15.54	0	5	0	57	556.097	4	↓ MOL2 SDF SMILES Flexibase

58534120

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MC4R-1-E	Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
MC4R-1-E	Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.32	Functional ≤ 10μM
MTR1B-1-E	Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	115	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MC4R_HUMAN	P32245	Melanocortin Receptor 4, Human	0.9	0.32	Binding ≤ 1μM
MC4R_HUMAN	P32245	Melanocortin Receptor 4, Human	0.9	0.32	Binding ≤ 10μM
MC4R_HUMAN	P32245	Melanocortin Receptor 4, Human	1.1	0.31	Functional ≤ 10μM
MTR1B_HUMAN	P49286	Melatonin Receptor 1B, Human	115	0.24	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)	6.75	16.13	-55.94	1	5	1	58	571.132	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.75	13.74	-15.62	0	5	0	57	570.124	4	↓ MOL2 SDF SMILES Flexibase

13679981

Analogs

3990106

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Popular Name: BAN ORL 24 BAN ORL 24

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2500	0.25	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6700	0.23	Binding ≤ 10μM
OPRX-1-E	Nociceptin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRX_HUMAN	P41146	Nociceptin Receptor, Human	0.15	0.43	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	2500	0.25	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6700	0.23	Binding ≤ 10μM
OPRX_HUMAN	P41146	Nociceptin Receptor, Human	0.15	0.43	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)	3.36	12.83	-93.58	3	5	2	47	435.612	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.12	18.37	-7.69	0	1	0	3	397.521	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94741
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 = 94741 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94741&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": "94741"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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