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

36160433

Analogs

36160438
36160443
36160448
36160417
36160421

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
MTLR-1-E	Motilin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.26	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.26	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)	2.22	4.77	-61.12	8	10	1	164	552.696	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	4.36	-14.81	7	10	0	163	551.688	7	↓ MOL2 SDF SMILES Flexibase

36160438

Analogs

36160443
36160448
36160417
36160421

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
MTLR-1-E	Motilin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.26	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.26	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)	2.22	4.54	-56.74	8	10	1	164	552.696	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	4.22	-12.02	7	10	0	163	551.688	7	↓ MOL2 SDF SMILES Flexibase

36160443

Analogs

36160448
36160417
36160421

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
MTLR-1-E	Motilin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.26	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.26	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)	2.22	4.44	-51.78	8	10	1	164	552.696	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	4.11	-13.45	7	10	0	163	551.688	7	↓ MOL2 SDF SMILES Flexibase

36160448

Analogs

36160417
36160421

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
MTLR-1-E	Motilin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.26	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.26	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)	2.22	3.81	-56.39	8	10	1	164	552.696	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	3.48	-12.43	7	10	0	163	551.688	7	↓ MOL2 SDF SMILES Flexibase

36215625

Analogs

36215627
40479624
27085348
27085355
27085361

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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	98	0.27	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6	0.32	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.29	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	44.7	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	3.1	0.33	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	44.7	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	3.1	0.33	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	33.8	0.29	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	7.09	0.32	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)	0.11	0.81	-63.02	8	10	1	164	496.588	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	0.52	-18.06	7	10	0	163	495.58	6	↓ MOL2 SDF SMILES Flexibase

36215627

Analogs

40479624
36215625
27085348

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	98	0.27	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6	0.32	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.29	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	44.7	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	3.1	0.33	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	44.7	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	3.1	0.33	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	33.8	0.29	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	7.09	0.32	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)	0.11	0.99	-56.03	8	10	1	164	496.588	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	0.69	-14.24	7	10	0	163	495.58	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78073
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 = 78073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=78073&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": "78073"        

    });
</script>

ZINC 12

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Analogs

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Physical Representations

Analogs

Activity (Go SEA)

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

Embed Link to Results