ZINC 12

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)	3.70	8.28	-55.42	5	9	1	121	553.724	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	5.22	-15.1	4	9	0	120	552.716	5	↓ MOL2 SDF SMILES Flexibase

36160634

Analogs

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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	3247	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	3247	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)	4.87	9.96	-47.04	5	8	1	113	529.746	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	8.72	-7.46	4	8	0	109	528.738	5	↓ MOL2 SDF SMILES Flexibase

36160639

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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	222	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	222	0.23	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	222	0.23	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)	3.91	7.93	-63.12	5	9	1	125	567.751	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	6.85	-14.82	4	9	0	120	566.743	5	↓ MOL2 SDF SMILES Flexibase

36160682

Analogs

14210459

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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	55	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	55	0.26	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	55	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)	3.46	6.56	-49.06	6	9	1	133	539.697	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	5.32	-10.95	5	9	0	129	538.689	5	↓ MOL2 SDF SMILES Flexibase

36160697

Analogs

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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	1486	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	1486	0.21	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)	4.45	10.19	-51.84	5	8	1	113	537.725	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	8.92	-9.55	4	8	0	109	536.717	6	↓ MOL2 SDF SMILES Flexibase

36160726

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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	255	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	255	0.23	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	255	0.23	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)	4.08	9.4	-48.06	6	9	1	129	562.735	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	8.09	-10.37	5	9	0	124	561.727	5	↓ MOL2 SDF SMILES Flexibase

36160733

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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	79	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	79	0.24	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	79	0.24	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)	5.12	11.67	-47.95	5	8	1	113	573.758	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	10.42	-10.23	4	8	0	109	572.75	5	↓ MOL2 SDF SMILES Flexibase

36160738

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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	8	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	8.3	0.27	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	8.3	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)	5.09	11.53	-47.22	5	8	1	113	573.758	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	10.22	-9.94	4	8	0	109	572.75	5	↓ MOL2 SDF SMILES Flexibase

36160743

Analogs

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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	6391	0.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	6391	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)	3.06	8.55	-15.42	4	10	0	137	580.726	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78217
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 = 78217 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78217&filter.purchasability=annotated

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<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": "78217"        

    });
</script>

ZINC 12

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