ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13673861

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9R297-1-E	Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.37	Binding ≤ 10μM
TRFR-1-E	Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	320	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TRFR_RAT	Q01717	Thyrotropin-releasing Hormone Receptor, Rat	290	0.32	Binding ≤ 1μM
Q9R297_RAT	Q9R297	Thyrotropin-releasing Hormone Receptor 2, Rat	24	0.37	Binding ≤ 1μM
TRFR_RAT	Q01717	Thyrotropin-releasing Hormone Receptor, Rat	290	0.32	Binding ≤ 10μM
Q9R297_RAT	Q9R297	Thyrotropin-releasing Hormone Receptor 2, Rat	24	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)	-0.87	1.91	-58.21	6	10	1	152	405.479	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	1.51	-26.66	5	10	0	150	404.471	8	↓ MOL2 SDF SMILES Flexibase

13673864

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9R297-1-E	Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9R297_RAT	Q9R297	Thyrotropin-releasing Hormone Receptor 2, Rat	1500	0.28	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)	-0.89	1.74	-56.78	6	10	1	152	405.479	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.89	1.69	-56.31	6	10	1	152	405.479	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.89	1.29	-26.59	5	10	0	150	404.471	7	↓ MOL2 SDF SMILES Flexibase

13673869

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9R297-1-E	Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9R297_RAT	Q9R297	Thyrotropin-releasing Hormone Receptor 2, Rat	1300	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)	-0.22	2.18	-55.89	6	10	1	152	419.506	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.22	2.15	-55.42	6	10	1	152	419.506	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.22	1.86	-26.42	5	10	0	150	418.498	7	↓ MOL2 SDF SMILES Flexibase

52347098

Analogs

33822019
33822020
34034355
34034356
34034357

Draw Identity 99% 90% 80% 70%

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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)	-1.14	-0.98	-25.69	5	10	0	150	390.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.14	-0.5	-52.08	6	10	1	152	391.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.14	-0.48	-51.75	6	10	1	152	391.452	6	↓ MOL2 SDF SMILES Flexibase

52347099

Analogs

33822019
33822020
34034355
34034356
34034357

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.14	-0.95	-26.08	5	10	0	150	390.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.14	-0.42	-53.83	6	10	1	152	391.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.14	-0.42	-53.45	6	10	1	152	391.452	6	↓ MOL2 SDF SMILES Flexibase

52347100

Analogs

33822019
33822020
34034355
34034356
34034357

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.14	-0.24	-27.42	5	10	0	150	390.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.14	0.26	-52.41	6	10	1	152	391.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.14	0.28	-52.12	6	10	1	152	391.452	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222149
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 = 222149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222149&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": "222149"        

    });
</script>

ZINC 12

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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