ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

14011378

Analogs

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Popular Name: butanoic acid, 4-[[[2-[(4-methoxyphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-methox…

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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)	2.33	10.19	-29.59	3	9	0	115	459.524	14	↓ MOL2 SDF SMILES Flexibase

14011381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-chloro-3-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-chloro…

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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)	3.33	12.01	-28.44	3	8	0	106	477.97	13	↓ MOL2 SDF SMILES Flexibase

14011384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-chloro…

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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	12.58	-28.47	3	8	0	106	491.997	13	↓ MOL2 SDF SMILES Flexibase

14011390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[[2-(1-methylethyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[[2-(1-met…

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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)	3.26	12.88	-27.36	3	8	0	106	471.579	14	↓ MOL2 SDF SMILES Flexibase

14011393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[[2-(1-methylpropyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[[2-(1-met…

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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)	3.61	13.53	-27.32	3	8	0	106	485.606	15	↓ MOL2 SDF SMILES Flexibase

14011396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[[2-(1-methylpropyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[[2-(1-met…

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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)	3.61	13.53	-27.32	3	8	0	106	485.606	15	↓ MOL2 SDF SMILES Flexibase

14011399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(2,4-dimethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(2,4-dime…

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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)	3.10	12.29	-27.54	3	8	0	106	457.552	13	↓ MOL2 SDF SMILES Flexibase

14011402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[[4-(1-methylethyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[[4-(1-met…

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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	12.84	-27.53	3	8	0	106	471.579	14	↓ MOL2 SDF SMILES Flexibase

14011405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(2,6-dimethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(2,6-dime…

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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)	3.07	12.37	-25.52	3	8	0	106	457.552	13	↓ MOL2 SDF SMILES Flexibase

14011419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-oxo-4-[[[2-(phenoxyacetyl)hydrazino]thioxomethyl]amino]-, 2-phenylethyl ester butanoic acid, 4-oxo-4-[[[2-(phe…

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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)	2.27	10.91	-27.93	3	8	0	106	429.498	13	↓ MOL2 SDF SMILES Flexibase

14011444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(2,4-dichlorophenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(2,4-dich…

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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)	3.56	11.97	-30.97	3	8	0	106	498.388	13	↓ MOL2 SDF SMILES Flexibase

14011447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-chlorophenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-chloro…

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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)	2.95	11.43	-28.43	3	8	0	106	463.943	13	↓ MOL2 SDF SMILES Flexibase

14011462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(2-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(2-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)	2.67	11.62	-27.62	3	8	0	106	443.525	13	↓ MOL2 SDF SMILES Flexibase

14011465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-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)	2.72	11.58	-27.84	3	8	0	106	443.525	13	↓ MOL2 SDF SMILES Flexibase

14011468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-chloro-2-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-chloro…

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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)	3.33	12.13	-28.22	3	8	0	106	477.97	13	↓ MOL2 SDF SMILES Flexibase

14011477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[2-(2,4-dichlorophenoxy)-1-oxopropyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[2-(2,4-di…

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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)	3.92	12.54	-29.48	3	8	0	106	512.415	13	↓ MOL2 SDF SMILES Flexibase

14011480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[2-(2,4-dichlorophenoxy)-1-oxopropyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[2-(2,4-di…

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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)	3.92	12.53	-29.48	3	8	0	106	512.415	13	↓ MOL2 SDF SMILES Flexibase

14011496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(2-bromo-4-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(2-bromo-…

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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)	3.46	12.22	-30.29	3	8	0	106	522.421	13	↓ MOL2 SDF SMILES Flexibase

14011499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-bromophenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-bromop…

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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)	3.08	11.53	-28.4	3	8	0	106	508.394	13	↓ MOL2 SDF SMILES Flexibase

14011501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-nitrophenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-nitrop…

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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)	2.23	11.61	-33.97	3	11	0	152	474.495	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	11.45	-62.7	2	11	-1	152	473.487	13	↓ MOL2 SDF SMILES Flexibase

14011503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(2-methoxyphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(2-methox…

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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)	1.89	10.66	-31.21	3	9	0	115	459.524	14	↓ MOL2 SDF SMILES Flexibase

14011507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-bromo-3-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-bromo-…

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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)	3.46	12.1	-28.42	3	8	0	106	522.421	13	↓ MOL2 SDF SMILES Flexibase

14011514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[[5-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)	3.69	13.54	-27.2	3	8	0	106	485.606	14	↓ MOL2 SDF SMILES Flexibase

14011522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(2-chlorophenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(2-chloro…

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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)	2.90	11.45	-30.6	3	8	0	106	463.943	13	↓ MOL2 SDF SMILES Flexibase

14011524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-ethylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-ethylp…

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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)	3.19	12.35	-27.67	3	8	0	106	457.552	14	↓ MOL2 SDF SMILES Flexibase

14011528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[(4-bromo-2-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[(4-bromo-…

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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)	3.46	12.24	-28.15	3	8	0	106	522.421	13	↓ MOL2 SDF SMILES Flexibase

14011539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[[4-(1-methylpropyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[[4-(1-met…

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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)	4.13	13.49	-27.44	3	8	0	106	485.606	15	↓ MOL2 SDF SMILES Flexibase

14011541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-[[[2-[[4-(1-methylpropyl)phenoxy]acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[2-[[4-(1-met…

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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)	4.13	13.49	-27.45	3	8	0	106	485.606	15	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 230266 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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">
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