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

36160400

Analogs

36160404
36160408
36160412
36160469
27738810

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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	460	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	460	0.20	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	460	0.20	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)	3.41	6.97	-51.03	8	10	1	164	622.831	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	6.68	-13.41	7	10	0	163	621.823	8	↓ MOL2 SDF SMILES Flexibase

36160404

Analogs

36160408
36160412
36160469
36160400
27738810

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	460	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	460	0.20	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	460	0.20	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)	3.41	6.75	-46.59	8	10	1	164	622.831	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	6.46	-14.77	7	10	0	163	621.823	8	↓ MOL2 SDF SMILES Flexibase

36160408

Analogs

27738810

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	460	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	460	0.20	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	460	0.20	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)	3.41	6.39	-57.88	8	10	1	164	622.831	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	6.13	-17.23	7	10	0	163	621.823	8	↓ MOL2 SDF SMILES Flexibase

36160412

Analogs

27738810

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	460	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	460	0.20	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	460	0.20	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)	3.41	7.1	-58.69	8	10	1	164	622.831	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	6.82	-18.98	7	10	0	163	621.823	8	↓ MOL2 SDF SMILES Flexibase

36160452

Analogs

36160456
36160461
36160465

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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	7500	0.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	7500	0.17	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)	1.60	5.43	-49.76	7	10	1	153	566.723	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.14	-15.34	6	10	0	152	565.715	8	↓ MOL2 SDF SMILES Flexibase

36160456

Analogs

36160461
36160465
36160452

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	7500	0.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	7500	0.17	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)	1.60	5.3	-48.66	7	10	1	153	566.723	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.01	-15.22	6	10	0	152	565.715	8	↓ MOL2 SDF SMILES Flexibase

36160461

Analogs

36160465
36160452
36160456

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	7500	0.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	7500	0.17	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)	1.60	4.94	-54.87	7	10	1	153	566.723	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	4.67	-17.36	6	10	0	152	565.715	8	↓ MOL2 SDF SMILES Flexibase

36160465

Analogs

36160452
36160456

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	7500	0.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	7500	0.17	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)	1.60	4.86	-53.63	7	10	1	153	566.723	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	4.59	-16.9	6	10	0	152	565.715	8	↓ MOL2 SDF SMILES Flexibase

36160469

Analogs

27738810

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	10	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	10	0.27	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	10	0.27	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)	1.98	4.38	-60.02	8	10	1	164	566.723	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.15	-19.58	7	10	0	163	565.715	7	↓ MOL2 SDF SMILES Flexibase

36160491

Analogs

36160496
36160500
36160505
33770286
33770287

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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	480	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	480	0.22	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	480	0.22	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)	1.66	5.96	-51.78	7	10	1	153	566.723	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.67	-14.5	6	10	0	152	565.715	9	↓ MOL2 SDF SMILES Flexibase

36160496

Analogs

36160500
36160505
33770284
33770285
33770286

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	480	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	480	0.22	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	480	0.22	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)	1.66	5.96	-49.79	7	10	1	153	566.723	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.67	-15.03	6	10	0	152	565.715	9	↓ MOL2 SDF SMILES Flexibase

36160500

Analogs

36160505
33770284
33770285
33770286

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	480	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	480	0.22	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	480	0.22	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)	1.66	5.81	-47.48	7	10	1	153	566.723	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.52	-15.23	6	10	0	152	565.715	9	↓ MOL2 SDF SMILES Flexibase

36160505

Analogs

33770284
33770285
33770286

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	480	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	480	0.22	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	480	0.22	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)	1.66	5.83	-48.09	7	10	1	153	566.723	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.54	-15.07	6	10	0	152	565.715	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78052
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 = 78052 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=78052&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": "78052"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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