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)	5.26	10.92	-10.24	0	3	0	34	332.79	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.26	11.12	-9.08	0	3	0	34	332.79	2	↓ MOL2 SDF SMILES Flexibase

1383149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: HT-2157 HT-2157

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	72	0.37	Binding ≤ 10μM
GALR3-1-E	Galanin Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GALR3_HUMAN	O60755	Galanin Receptor 3, Human	17	0.40	Binding ≤ 1μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	72	0.37	Binding ≤ 1μM
GALR3_HUMAN	O60755	Galanin Receptor 3, Human	17	0.40	Binding ≤ 10μM
5HT4R_HUMAN	Q13639	Serotonin 4 (5-HT4) Receptor, Human	72	0.37	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)	5.45	11.41	-12.04	0	3	0	34	366.342	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.45	11.61	-8.99	0	3	0	34	366.342	3	↓ MOL2 SDF SMILES Flexibase

1383153

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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)	5.48	11.4	-10.34	0	3	0	34	366.342	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.48	11.61	-9.12	0	3	0	34	366.342	3	↓ MOL2 SDF SMILES Flexibase

1383155

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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)	5.43	11.47	-16.16	0	3	0	34	366.342	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.43	11.76	-11.97	0	3	0	34	366.342	3	↓ MOL2 SDF SMILES Flexibase

1383157

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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)	5.23	10.91	-11.53	0	3	0	34	332.79	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.23	11.11	-9.07	0	3	0	34	332.79	2	↓ MOL2 SDF SMILES Flexibase

1383159

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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)	5.86	11.43	-9.33	0	3	0	34	367.235	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.86	11.63	-8.3	0	3	0	34	367.235	2	↓ MOL2 SDF SMILES Flexibase

1383170

Analogs

5353244
39377069

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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)	5.39	11.03	-10.13	0	3	0	34	377.241	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.39	11.23	-9.01	0	3	0	34	377.241	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 227369
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 = 227369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=227369&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": "227369"        

    });
</script>

ZINC 12

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Parameters Provided:

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