ZINC 12

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ZINC Item

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69233779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(2,3,4-trimethylpyrrol-1-yl)methyl]thiazole 2-methyl-5-[(2,3,4-trimethylpyrr…

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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)	2.37	7.79	-6.96	0	2	0	18	220.341	2	↓ MOL2 SDF SMILES Flexibase

49533699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1S)-1-(2,4-dimethylthiazol-5…

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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)	1.93	8.14	-60.16	0	4	-1	58	277.369	3	↓ MOL2 SDF SMILES Flexibase

49533700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1R)-1-(2,4-dimethylthiazol-5…

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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)	1.93	8.14	-58.49	0	4	-1	58	277.369	3	↓ MOL2 SDF SMILES Flexibase

49533701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-1-[(2-methylthiazol-5-yl)methyl]pyrrole-3-carboxylic 2,5-dimethyl-1-[(2-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)	1.34	7.41	-59.6	0	4	-1	58	249.315	3	↓ MOL2 SDF SMILES Flexibase

49533863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1S)-1-(2,4-dimethylthiazol-5…

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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)	2.15	7.33	-12.37	0	3	0	35	262.378	3	↓ MOL2 SDF SMILES Flexibase

49533864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1R)-1-(2,4-dimethylthiazol-5…

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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)	2.15	7.33	-13.55	0	3	0	35	262.378	3	↓ MOL2 SDF SMILES Flexibase

49533865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-1-[(2-methylthiazol-5-yl)methyl]pyrrole-3-carbaldehyde 2,5-dimethyl-1-[(2-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)	1.56	6.61	-13.18	0	3	0	35	234.324	3	↓ MOL2 SDF SMILES Flexibase

49534543

Analogs

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Popular Name: 2-chloro-1-[1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1S)-1-(2,4-dimet…

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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)	2.48	8.81	-11.42	0	3	0	35	310.85	4	↓ MOL2 SDF SMILES Flexibase

49534544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1R)-1-(2,4-dimet…

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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)	2.48	8.8	-10.48	0	3	0	35	310.85	4	↓ MOL2 SDF SMILES Flexibase

49534545

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1S)-1-(2,4-…

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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)	2.85	9.2	-9.28	0	3	0	35	324.877	4	↓ MOL2 SDF SMILES Flexibase

49534546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1R)-1-(2,4-…

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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)	2.85	9.2	-8.8	0	3	0	35	324.877	4	↓ MOL2 SDF SMILES Flexibase

49534547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[1-[(1S)-1-(2,4-…

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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)	2.85	9.46	-11.28	0	3	0	35	324.877	4	↓ MOL2 SDF SMILES Flexibase

49534548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[1-[(1R)-1-(2,4-…

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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)	2.85	9.46	-10.36	0	3	0	35	324.877	4	↓ MOL2 SDF SMILES Flexibase

49534549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-1-[2,5-dimethyl-1-[(2-methylthiazol-5-yl)methyl]pyrrol-3-yl]ethanone 2-chloro-1-[2,5-dimethyl-1-[(2-m…

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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)	1.90	8.08	-11.37	0	3	0	35	282.796	4	↓ MOL2 SDF SMILES Flexibase

49534550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[2,5-dimethyl-1-[(2-methylthiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[2,5-dimethyl-1-…

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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)	2.26	8.48	-9.07	0	3	0	35	296.823	4	↓ MOL2 SDF SMILES Flexibase

49534551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[2,5-dimethyl-1-[(2-methylthiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[2,5-dimethyl-1-…

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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)	2.26	8.74	-11.05	0	3	0	35	296.823	4	↓ MOL2 SDF SMILES Flexibase

49534567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1S)-1-(2,4-dimethylt…

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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)	1.87	7.47	-10.85	2	4	0	68	274.393	2	↓ MOL2 SDF SMILES Flexibase

49534568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1R)-1-(2,4-dimethylt…

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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)	1.87	7.49	-11.11	2	4	0	68	274.393	2	↓ MOL2 SDF SMILES Flexibase

49534569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4,5-dimethyl-1-[(2-methylthiazol-5-yl)methyl]pyrrole-3-carbonitrile 2-amino-4,5-dimethyl-1-[(2-methy…

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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)	1.29	6.39	-12.06	2	4	0	68	246.339	2	↓ MOL2 SDF SMILES Flexibase

49534596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]pyrrole-2-carbaldehyde 1-[(1R)-1-(2,4-dimethylthiazol-5…

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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)	2.01	6.47	-10.05	0	3	0	35	234.324	3	↓ MOL2 SDF SMILES Flexibase

49534597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]pyrrole-2-carbaldehyde 1-[(1S)-1-(2,4-dimethylthiazol-5…

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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)	2.01	6.46	-10.13	0	3	0	35	234.324	3	↓ MOL2 SDF SMILES Flexibase

49534598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-methylthiazol-5-yl)methyl]pyrrole-2-carbaldehyde 1-[(2-methylthiazol-5-yl)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)	1.43	5.59	-11.3	0	3	0	35	206.27	3	↓ MOL2 SDF SMILES Flexibase

49534602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]pyrrole-2-carboxylic 1-[(1R)-1-(2,4-dimethylthiazol-5…

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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)	1.80	7.26	-50.21	0	4	-1	58	249.315	3	↓ MOL2 SDF SMILES Flexibase

49534603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]pyrrole-2-carboxylic 1-[(1S)-1-(2,4-dimethylthiazol-5…

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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)	1.80	7.29	-50.13	0	4	-1	58	249.315	3	↓ MOL2 SDF SMILES Flexibase

49534604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-methylthiazol-5-yl)methyl]pyrrole-2-carboxylic 1-[(2-methylthiazol-5-yl)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)	1.21	6.3	-49.84	0	4	-1	58	221.261	3	↓ MOL2 SDF SMILES Flexibase

49534608

Analogs

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Popular Name: 5-[(1S)-1-(2,5-dimethylpyrrol-1-yl)ethyl]-2,4-dimethyl-thiazole 5-[(1S)-1-(2,5-dimethylpyrrol-1-…

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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)	2.43	7.62	-6.99	0	2	0	18	234.368	2	↓ MOL2 SDF SMILES Flexibase

49534609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-(2,5-dimethylpyrrol-1-yl)ethyl]-2,4-dimethyl-thiazole 5-[(1R)-1-(2,5-dimethylpyrrol-1-…

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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)	2.43	7.59	-7.14	0	2	0	18	234.368	2	↓ MOL2 SDF SMILES Flexibase

49534610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-5-[(1R)-1-pyrrol-1-ylethyl]thiazole 2,4-dimethyl-5-[(1R)-1-pyrrol-1-…

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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)	1.98	6.98	-6.51	0	2	0	18	206.314	2	↓ MOL2 SDF SMILES Flexibase

49534611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-5-[(1S)-1-pyrrol-1-ylethyl]thiazole 2,4-dimethyl-5-[(1S)-1-pyrrol-1-…

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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)	1.98	6.99	-6.56	0	2	0	18	206.314	2	↓ MOL2 SDF SMILES Flexibase

49534612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,5-dimethylpyrrol-1-yl)methyl]-2-methyl-thiazole 5-[(2,5-dimethylpyrrol-1-yl)meth…

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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)	1.84	6.92	-6.99	0	2	0	18	206.314	2	↓ MOL2 SDF SMILES Flexibase

49534613

Analogs

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Popular Name: 2-methyl-5-(pyrrol-1-ylmethyl)thiazole 2-methyl-5-(pyrrol-1-ylmethyl)th…

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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)	1.40	6.07	-6.85	0	2	0	18	178.26	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324042
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 = 324042 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations