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)	1.97	6.36	-76.68	6	11	0	173	566.655	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.25	-60.44	5	11	-1	169	565.647	7	↓ MOL2 SDF SMILES Flexibase

36160598

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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	650	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	650	0.23	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	650	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)	1.23	1.11	-53.86	7	10	1	154	525.626	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	0.04	-13.38	6	10	0	149	524.618	4	↓ MOL2 SDF SMILES Flexibase

36160615

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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	78	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	78	0.26	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	78	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)	3.78	8.78	-47.28	5	8	1	113	521.682	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	7.73	-8.83	4	8	0	109	520.674	5	↓ MOL2 SDF SMILES Flexibase

36160620

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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	2553	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	2553	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)	1.38	5.06	-78.99	6	11	0	173	552.628	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	3.92	-54.34	5	11	-1	169	551.62	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	3.07	-57.09	7	11	1	171	553.636	5	↓ MOL2 SDF SMILES Flexibase

36160651

Analogs

36160691
36160708
43532543
44086405

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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	335	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	335	0.23	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	335	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)	3.30	5.57	-51.37	6	9	1	133	537.681	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	4.49	-10.92	5	9	0	129	536.673	5	↓ MOL2 SDF SMILES Flexibase

36160655

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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	664	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	664	0.21	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	664	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)	1.72	4.33	-106.84	9	10	2	161	567.731	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	3.2	-53.5	8	10	1	156	566.723	7	↓ MOL2 SDF SMILES Flexibase

36160672

Analogs

36160717

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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	1389	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	1389	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)	2.21	4.28	-52.01	6	9	1	133	509.627	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	3.18	-11.46	5	9	0	129	508.619	3	↓ MOL2 SDF SMILES Flexibase

36160675

Analogs

40810757

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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	3566	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	3566	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)	3.10	6.8	-48.53	5	8	1	113	473.638	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	5.72	-8.24	4	8	0	109	472.63	4	↓ MOL2 SDF SMILES Flexibase

36160687

Analogs

36160713

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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	196	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	196	0.25	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	196	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)	2.53	4.68	-51.13	6	9	1	133	509.627	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	3.64	-11.97	5	9	0	129	508.619	4	↓ MOL2 SDF SMILES Flexibase

36160691

Analogs

36160708
43532543
44086405
36160651

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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	62	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	62	0.25	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	62	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)	3.52	6.52	-52.06	6	9	1	133	551.708	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	5.63	-10.78	5	9	0	129	550.7	5	↓ MOL2 SDF SMILES Flexibase

36160708

Analogs

43532543
44086405
36160651
36160691

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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	137	0.25	Binding ≤ 10μM
MTLR-1-E	Motilin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	74	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	137	0.25	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	137	0.25	Binding ≤ 10μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	74	0.26	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)	3.30	5.93	-51.92	6	9	1	133	537.681	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	4.87	-11.04	5	9	0	129	536.673	5	↓ MOL2 SDF SMILES Flexibase

36160713

Analogs

36160687

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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	1524	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	1524	0.19	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)	3.99	7.74	-12.62	5	9	0	129	584.717	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	8.14	-50.8	6	9	1	133	585.725	6	↓ MOL2 SDF SMILES Flexibase

36160717

Analogs

36160672

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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	185	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTLR_HUMAN	O43193	Motilin Receptor, Human	185	0.22	Binding ≤ 1μM
MTLR_HUMAN	O43193	Motilin Receptor, Human	185	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)	3.67	8.4	-52.93	6	9	1	133	585.725	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	7.23	-12.42	5	9	0	129	584.717	5	↓ MOL2 SDF SMILES Flexibase

40767186

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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)	1.83	4.67	-118.71	8	9	2	141	503.688	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	3.63	-51.15	7	9	1	136	502.68	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 78205
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 = 78205 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78205&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": "78205"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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