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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

851

Zinc Item 851

Analogs

1846293

Draw Identity 99% 90% 80% 70%

Popular Name: 156-S 156-S

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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)	2.97	-0.78	-47.92	0	4	-1	62	248.283	4	↓ MOL2 SDF SMILES Flexibase

53333228

Zinc Item 53333228

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)	4.92	7.82	-6.25	0	4	0	48	311.79	6	↓ MOL2 SDF SMILES Flexibase

62614673

Zinc Item 62614673

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)	3.85	5.74	-7.07	0	4	0	48	305.689	4	↓ MOL2 SDF SMILES Flexibase

59715032

Zinc Item 59715032

Analogs

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Popular Name: (3-thiazol-2-yloxyphenyl)methanol (3-thiazol-2-yloxyphenyl)methanol

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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)	2.06	1.74	-8.57	1	3	0	42	207.254	3	↓ MOL2 SDF SMILES Flexibase

62997956

Zinc Item 62997956

Analogs

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Popular Name: 4-(4-ethylthiazol-2-yl)oxy-2,5-dimethyl-aniline 4-(4-ethylthiazol-2-yl)oxy-2,5-d…

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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)	3.78	4.13	-8.49	2	3	0	48	248.351	3	↓ MOL2 SDF SMILES Flexibase

62997990

Zinc Item 62997990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-4-(4-methylthiazol-2-yl)oxy-aniline 2,5-dimethyl-4-(4-methylthiazol-…

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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)	3.20	3.3	-8.84	2	3	0	48	234.324	2	↓ MOL2 SDF SMILES Flexibase

62998010

Zinc Item 62998010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-4-thiazol-2-yloxy-aniline 2,5-dimethyl-4-thiazol-2-yloxy-a…

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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)	2.98	3.75	-7.41	2	3	0	48	220.297	2	↓ MOL2 SDF SMILES Flexibase

64540302

Zinc Item 64540302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1,1,3,3,3-hexafluoro-2-(2-phenoxythiazol-5-yl)propan-2-ol 1,1,1,3,3,3-hexafluoro-2-(2-phen…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DCMC-1-E	Malonyl-CoA Decarboxylase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	450	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DCMC_HUMAN	O95822	Malonyl-CoA Decarboxylase, Human	450	0.40	Binding ≤ 1μM
DCMC_HUMAN	O95822	Malonyl-CoA Decarboxylase, Human	450	0.40	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)	4.23	4.42	-34.36	0	3	-1	45	342.24	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	3.92	-5.76	1	3	0	42	343.248	5	↓ MOL2 SDF SMILES Flexibase

54933003

Zinc Item 54933003

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)	3.87	5.74	-6.27	0	4	0	48	305.689	4	↓ MOL2 SDF SMILES Flexibase

69965555

Zinc Item 69965555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-bromo-2-chloro-phenoxy)thiazole 2-(5-bromo-2-chloro-phenoxy)thia…

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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	5.58	-5.66	0	2	0	22	290.569	2	↓ MOL2 SDF SMILES Flexibase

70089074

Zinc Item 70089074

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)	4.18	6.85	-10.2	0	7	0	94	349.151	5	↓ MOL2 SDF SMILES Flexibase

70095297

Zinc Item 70095297

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)	3.55	5.33	-7.43	0	5	0	58	313.762	6	↓ MOL2 SDF SMILES Flexibase

42249605

Zinc Item 42249605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-iodophenoxy)thiazole 2-(3-iodophenoxy)thiazole

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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)	3.81	5.52	-5	0	2	0	22	303.124	2	↓ MOL2 SDF SMILES Flexibase

42249626

Zinc Item 42249626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-iodophenoxy)thiazole 2-(4-iodophenoxy)thiazole

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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)	3.83	5.52	-4.93	0	2	0	22	303.124	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 559
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 = 559 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=559&filter.purchasability=annotated

Embed Link to Results

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