ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

34753140

Analogs

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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)	2.92	7.72	-13.82	0	4	0	33	310.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	9.94	-46.84	1	4	1	34	311.405	4	↓ MOL2 SDF SMILES Flexibase

53299162

Analogs

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Popular Name: 4-pyridyl 4-pyridyl

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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)	4.16	11.8	-19	0	8	0	93	495.553	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	12.27	-48.82	1	8	1	94	496.561	8	↓ MOL2 SDF SMILES Flexibase

53299165

Analogs

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Popular Name: 4-pyridyl 4-pyridyl

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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)	4.16	11.96	-19.31	0	8	0	93	495.553	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	12.42	-48.05	1	8	1	94	496.561	8	↓ MOL2 SDF SMILES Flexibase

53299168

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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)	3.70	7.46	-12.5	0	5	0	54	326.348	4	↓ MOL2 SDF SMILES Flexibase

53313671

Analogs

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Popular Name: methyl methyl

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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)	3.75	9.98	-17.48	0	7	0	80	432.494	7	↓ MOL2 SDF SMILES Flexibase

53313673

Analogs

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Popular Name: methyl methyl

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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)	3.75	10.17	-17.75	0	7	0	80	432.494	7	↓ MOL2 SDF SMILES Flexibase

36144428

Analogs

36144430
36080423

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1-1-E	Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.19	Binding ≤ 10μM
GLRA2-1-E	Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.19	Binding ≤ 10μM
GLRA3-1-E	Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1_RAT	P07727	Glycine Receptor Alpha-1 Chain, Rat	8600	0.19	Binding ≤ 10μM
GLRA2_RAT	P22771	Glycine Receptor Alpha-2 Chain, Rat	8600	0.19	Binding ≤ 10μM
GLRA3_RAT	P24524	Glycine Receptor Alpha-3 Chain, Rat	8600	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)	0.27	-0.23	-25.11	5	10	0	147	532.615	6	↓ MOL2 SDF SMILES Flexibase

36144430

Analogs

36144428

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1-1-E	Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.19	Binding ≤ 10μM
GLRA2-1-E	Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.19	Binding ≤ 10μM
GLRA3-1-E	Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic	Eukaryotes	8600	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GLRA1_RAT	P07727	Glycine Receptor Alpha-1 Chain, Rat	8600	0.19	Binding ≤ 10μM
GLRA2_RAT	P22771	Glycine Receptor Alpha-2 Chain, Rat	8600	0.19	Binding ≤ 10μM
GLRA3_RAT	P24524	Glycine Receptor Alpha-3 Chain, Rat	8600	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)	0.27	-0.37	-21.43	5	10	0	147	532.615	6	↓ MOL2 SDF SMILES Flexibase

13281809

Analogs

1537126
3922768

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Popular Name: diethyl diethyl

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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)	4.11	14.61	-23.18	0	7	0	88	422.481	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	15.03	-56.92	1	7	1	89	423.489	9	↓ MOL2 SDF SMILES Flexibase

13405320

Analogs

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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)	0.84	4.95	-21.75	2	8	0	103	415.442	5	↓ MOL2 SDF SMILES Flexibase

13405324

Analogs

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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)	0.84	4.48	-22.96	2	8	0	103	415.442	5	↓ MOL2 SDF SMILES Flexibase

13405330

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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)	0.84	4.8	-20.81	2	8	0	103	415.442	5	↓ MOL2 SDF SMILES Flexibase

540158

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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)	3.84	3.55	-15.77	0	6	0	77	338.363	4	↓ MOL2 SDF SMILES Flexibase

13684684

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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)	3.79	10.53	-56.78	0	5	-1	71	336.367	4	↓ MOL2 SDF SMILES Flexibase

66148242

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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)	0.18	4.62	-148.47	1	6	-2	118	222.152	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	5.51	-218.4	0	6	-3	120	221.144	3	↓ MOL2 SDF SMILES Flexibase

49525639

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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)	0.88	2.74	-49.78	0	4	-1	53	220.248	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	1.83	-14.89	1	4	0	50	221.256	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.19	5.18	-42.22	1	4	0	54	221.256	2	↓ MOL2 SDF SMILES Flexibase

38600471

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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)	2.73	9.53	-23.8	1	7	0	91	477.966	7	↓ MOL2 SDF SMILES Flexibase

38603975

Analogs

34841856
34841930
34841931

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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)	4.21	10.54	-10.66	0	3	0	54	308.34	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14461
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 = 14461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14461&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": "14461"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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