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ZINC Item

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61330403

Analogs

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Popular Name: 2,5-dimethyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrole-3-carboxylic 2,5-dimethyl-1-[(1S)-1-(3-thieny…

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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)	2.41	8.48	-58.67	0	3	-1	45	248.327	3	↓ MOL2 SDF SMILES Flexibase

61330405

Analogs

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Popular Name: 2,5-dimethyl-1-[(1R)-1-(3-thienyl)ethyl]pyrrole-3-carboxylic 2,5-dimethyl-1-[(1R)-1-(3-thieny…

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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)	2.41	8.69	-58.17	0	3	-1	45	248.327	3	↓ MOL2 SDF SMILES Flexibase

61363681

Analogs

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Popular Name: 2,5-dimethyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrole-3-carbaldehyde 2,5-dimethyl-1-[(1S)-1-(3-thieny…

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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)	2.63	7.65	-10.6	0	2	0	22	233.336	3	↓ MOL2 SDF SMILES Flexibase

61363682

Analogs

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Popular Name: 2,5-dimethyl-1-[(1R)-1-(3-thienyl)ethyl]pyrrole-3-carbaldehyde 2,5-dimethyl-1-[(1R)-1-(3-thieny…

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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)	2.63	7.43	-9.05	0	2	0	22	233.336	3	↓ MOL2 SDF SMILES Flexibase

61365564

Analogs

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

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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	9.17	-8.46	0	2	0	22	281.808	4	↓ MOL2 SDF SMILES Flexibase

61365566

Analogs

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

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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	8.9	-8.61	0	2	0	22	281.808	4	↓ MOL2 SDF SMILES Flexibase

61365568

Analogs

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Popular Name: (2R)-2-chloro-1-[2,5-dimethyl-1-[(1S)-1-(3-thienyl)ethyl]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)	3.33	9.56	-6.61	0	2	0	22	295.835	4	↓ MOL2 SDF SMILES Flexibase

61365569

Analogs

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Popular Name: (2R)-2-chloro-1-[2,5-dimethyl-1-[(1R)-1-(3-thienyl)ethyl]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)	3.33	9.3	-6.47	0	2	0	22	295.835	4	↓ MOL2 SDF SMILES Flexibase

61365571

Analogs

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Popular Name: (2S)-2-chloro-1-[2,5-dimethyl-1-[(1S)-1-(3-thienyl)ethyl]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)	3.33	9.82	-8.27	0	2	0	22	295.835	4	↓ MOL2 SDF SMILES Flexibase

61365572

Analogs

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Popular Name: (2S)-2-chloro-1-[2,5-dimethyl-1-[(1R)-1-(3-thienyl)ethyl]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)	3.33	9.56	-8.49	0	2	0	22	295.835	4	↓ MOL2 SDF SMILES Flexibase

61366008

Analogs

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Popular Name: 2-amino-4,5-dimethyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrole-3-carbonitrile 2-amino-4,5-dimethyl-1-[(1S)-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)	2.35	7.74	-8.51	2	3	0	55	245.351	2	↓ MOL2 SDF SMILES Flexibase

61366010

Analogs

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Popular Name: 2-amino-4,5-dimethyl-1-[(1R)-1-(3-thienyl)ethyl]pyrrole-3-carbonitrile 2-amino-4,5-dimethyl-1-[(1R)-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)	2.35	8.05	-7.95	2	3	0	55	245.351	2	↓ MOL2 SDF SMILES Flexibase

61366634

Analogs

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Popular Name: 1-[(1S)-1-(3-thienyl)ethyl]pyrrole-2-carbaldehyde 1-[(1S)-1-(3-thienyl)ethyl]pyrro…

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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)	2.50	6.71	-8.18	0	2	0	22	205.282	3	↓ MOL2 SDF SMILES Flexibase

61366636

Analogs

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Popular Name: 1-[(1R)-1-(3-thienyl)ethyl]pyrrole-2-carbaldehyde 1-[(1R)-1-(3-thienyl)ethyl]pyrro…

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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)	2.50	6.71	-8.18	0	2	0	22	205.282	3	↓ MOL2 SDF SMILES Flexibase

61366641

Analogs

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Popular Name: 1-[(1S)-1-(3-thienyl)ethyl]pyrrole-2-carboxylic 1-[(1S)-1-(3-thienyl)ethyl]pyrro…

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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)	2.28	7.55	-51.81	0	3	-1	45	220.273	3	↓ MOL2 SDF SMILES Flexibase

61366642

Analogs

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Popular Name: 1-[(1R)-1-(3-thienyl)ethyl]pyrrole-2-carboxylic 1-[(1R)-1-(3-thienyl)ethyl]pyrro…

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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)	2.28	7.55	-51.79	0	3	-1	45	220.273	3	↓ MOL2 SDF SMILES Flexibase

61366648

Analogs

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Popular Name: 2,5-dimethyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrole 2,5-dimethyl-1-[(1S)-1-(3-thieny…

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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)	2.91	7.74	-3.95	0	1	0	5	205.326	2	↓ MOL2 SDF SMILES Flexibase

61366650

Analogs

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Popular Name: 2,5-dimethyl-1-[(1R)-1-(3-thienyl)ethyl]pyrrole 2,5-dimethyl-1-[(1R)-1-(3-thieny…

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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)	2.91	7.75	-4.03	0	1	0	5	205.326	2	↓ MOL2 SDF SMILES Flexibase

61366652

Analogs

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Popular Name: 1-[(1S)-1-(3-thienyl)ethyl]pyrrole 1-[(1S)-1-(3-thienyl)ethyl]pyrrole

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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)	2.47	7.23	-3.99	0	1	0	5	177.272	2	↓ MOL2 SDF SMILES Flexibase

61366653

Analogs

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Popular Name: 1-[(1R)-1-(3-thienyl)ethyl]pyrrole 1-[(1R)-1-(3-thienyl)ethyl]pyrrole

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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)	2.47	7.23	-3.99	0	1	0	5	177.272	2	↓ MOL2 SDF SMILES Flexibase

49508842

Analogs

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Popular Name: 1-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1S)-1-(2,5-dimethyl-3-thieny…

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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	9.18	-11.03	0	2	0	22	261.39	3	↓ MOL2 SDF SMILES Flexibase

49508844

Analogs

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Popular Name: 1-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1R)-1-(2,5-dimethyl-3-thieny…

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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	8.9	-9.18	0	2	0	22	261.39	3	↓ MOL2 SDF SMILES Flexibase

49510895

Analogs

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Popular Name: 2-chloro-1-[1-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1S)-1-(2,5-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)	3.41	10.69	-9.08	0	2	0	22	309.862	4	↓ MOL2 SDF SMILES Flexibase

49510897

Analogs

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Popular Name: 2-chloro-1-[1-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1R)-1-(2,5-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)	3.41	10.37	-9.11	0	2	0	22	309.862	4	↓ MOL2 SDF SMILES Flexibase

49510899

Analogs

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

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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)	3.77	11.09	-7.29	0	2	0	22	323.889	4	↓ MOL2 SDF SMILES Flexibase

49510901

Analogs

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

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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)	3.77	10.77	-6.92	0	2	0	22	323.889	4	↓ MOL2 SDF SMILES Flexibase

49510903

Analogs

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

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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)	3.77	11.35	-8.95	0	2	0	22	323.889	4	↓ MOL2 SDF SMILES Flexibase

49510905

Analogs

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

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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)	3.77	11.03	-8.94	0	2	0	22	323.889	4	↓ MOL2 SDF SMILES Flexibase

49511183

Analogs

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

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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)	2.80	9.31	-9.08	2	3	0	55	273.405	2	↓ MOL2 SDF SMILES Flexibase

49511185

Analogs

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

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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)	2.80	9.45	-8.45	2	3	0	55	273.405	2	↓ MOL2 SDF SMILES Flexibase

49511290

Analogs

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Popular Name: 1-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]pyrrole-2-carbaldehyde 1-[(1R)-1-(2,5-dimethyl-3-thieny…

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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)	2.94	8.19	-8.28	0	2	0	22	233.336	3	↓ MOL2 SDF SMILES Flexibase

49511292

Analogs

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Popular Name: 1-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]pyrrole-2-carbaldehyde 1-[(1S)-1-(2,5-dimethyl-3-thieny…

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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)	2.94	8.2	-8.25	0	2	0	22	233.336	3	↓ MOL2 SDF SMILES Flexibase

49511308

Analogs

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Popular Name: 1-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]pyrrole-2-carboxylic 1-[(1R)-1-(2,5-dimethyl-3-thieny…

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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	9.03	-49.66	0	3	-1	45	248.327	3	↓ MOL2 SDF SMILES Flexibase

49511310

Analogs

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Popular Name: 1-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]pyrrole-2-carboxylic 1-[(1S)-1-(2,5-dimethyl-3-thieny…

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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	8.98	-49.58	0	3	-1	45	248.327	3	↓ MOL2 SDF SMILES Flexibase

49511328

Analogs

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Popular Name: 1-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-2,5-dimethyl-pyrrole 1-[(1S)-1-(2,5-dimethyl-3-thieny…

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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)	3.35	9.19	-4.46	0	1	0	5	233.38	2	↓ MOL2 SDF SMILES Flexibase

49511330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-2,5-dimethyl-pyrrole 1-[(1R)-1-(2,5-dimethyl-3-thieny…

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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)	3.35	9.19	-4.44	0	1	0	5	233.38	2	↓ MOL2 SDF SMILES Flexibase

49511332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]pyrrole 1-[(1R)-1-(2,5-dimethyl-3-thieny…

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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)	2.91	8.71	-4.56	0	1	0	5	205.326	2	↓ MOL2 SDF SMILES Flexibase

49511334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]pyrrole 1-[(1S)-1-(2,5-dimethyl-3-thieny…

Find On: PubMed — Wikipedia — Google

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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)	2.91	8.71	-4.59	0	1	0	5	205.326	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210820
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 = 210820 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210820&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": "210820"        

    });
</script>

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