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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53299162

Zinc Item 53299162

Analogs

Draw Identity 99% 90% 80% 70%

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

Zinc Item 53299165

Analogs

Draw Identity 99% 90% 80% 70%

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

53313671

Zinc Item 53313671

Analogs

Draw Identity 99% 90% 80% 70%

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

Zinc Item 53313673

Analogs

Draw Identity 99% 90% 80% 70%

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

Zinc Item 36144428

Analogs

36144430
36080423

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl N-[(7S)-1,2-dimethoxy-10-methyls…

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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

Zinc Item 36144430

Analogs

36144428

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl N-[(7S)-1,2-dimethoxy-10-methyls…

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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

13405320

Zinc Item 13405320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S,7R)-6-hydroxy-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide N-[(6S,7R)-6-hydroxy-1,2,3,10-te…

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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

Zinc Item 13405324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S,7S)-6-hydroxy-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide N-[(6S,7S)-6-hydroxy-1,2,3,10-te…

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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

Zinc Item 13405330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R,7S)-6-hydroxy-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide N-[(6R,7S)-6-hydroxy-1,2,3,10-te…

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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

38600471

Zinc Item 38600471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-2-Chloroacetyl-2-demethylthiocolchicine (S)-2-Chloroacetyl-2-demethylthi…

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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

Parameters Provided:

ring.id = 39041
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 = 39041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39041&filter.purchasability=annotated

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