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

36160474

Analogs

36160479
36160483
36160487

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	59	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.25	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.25	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)	2.26	5.34	-67.77	8	10	1	164	580.75	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.03	-19.53	7	10	0	163	579.742	7	↓ MOL2 SDF SMILES Flexibase

36160479

Analogs

36160483
36160487
36160474

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	59	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.25	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.25	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)	2.26	4.75	-59.4	8	10	1	164	580.75	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	4.45	-15.2	7	10	0	163	579.742	7	↓ MOL2 SDF SMILES Flexibase

36160483

Analogs

36160487
36160474
36160479

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	59	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.25	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.25	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)	2.26	4.52	-54.11	8	10	1	164	580.75	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	4.23	-17.12	7	10	0	163	579.742	7	↓ MOL2 SDF SMILES Flexibase

36160487

Analogs

36160474
36160479

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	59	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.25	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	33	0.25	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)	2.26	4	-54.5	8	10	1	164	580.75	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	3.71	-14.58	7	10	0	163	579.742	7	↓ MOL2 SDF SMILES Flexibase

36215698

Analogs

36215701
36215704
36215733
36215736
36215738

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	4	0.29	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.31	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	3	0.29	Functional ≤ 10μM
Z50594-4-O	Mus Musculus (cluster #4 Of 9), Other	Other	5	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.36	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.43	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.36	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.43	0.30	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	2.93	0.29	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	5.21	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)	-0.57	-1.13	-63.69	10	12	1	207	567.667	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.57	-1.46	-20.9	9	12	0	206	566.659	7	↓ MOL2 SDF SMILES Flexibase

36215701

Analogs

36215704
36215733
36215736
36215738
34376126

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	4	0.29	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.31	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	3	0.29	Functional ≤ 10μM
Z50594-4-O	Mus Musculus (cluster #4 Of 9), Other	Other	5	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.36	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.43	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.36	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.43	0.30	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	2.93	0.29	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	5.21	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)	-0.57	0.06	-76.18	10	12	1	207	567.667	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.57	-0.31	-25.04	9	12	0	206	566.659	7	↓ MOL2 SDF SMILES Flexibase

36215704

Analogs

36215733
36215736
36215738
34376126
36215698

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	4	0.29	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.31	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	3	0.29	Functional ≤ 10μM
Z50594-4-O	Mus Musculus (cluster #4 Of 9), Other	Other	5	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.36	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.43	0.30	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	4.36	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.43	0.30	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	2.93	0.29	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	5.21	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)	-0.57	-0.72	-66.09	10	12	1	207	567.667	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.57	-1.04	-21.09	9	12	0	206	566.659	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78094
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 = 78094 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=78094&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": "78094"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results