ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62891678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methyl-pyrrolidine-3-carbo (3R)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	0.28	4.41	-45.92	3	6	1	76	264.353	3	↓ MOL2 SDF SMILES Flexibase

62891679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methyl-pyrrolidine-3-carbo (3R)-N-[(1R)-1-(6,7-dihydro-5H-p…

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Activity (Go SEA)

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)	0.28	4.42	-45.76	3	6	1	76	264.353	3	↓ MOL2 SDF SMILES Flexibase

62891680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methyl-pyrrolidine-3-carbo (3S)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	0.28	4.48	-45.9	3	6	1	76	264.353	3	↓ MOL2 SDF SMILES Flexibase

62891681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methyl-pyrrolidine-3-carbo (3S)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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)	0.28	4.48	-46.12	3	6	1	76	264.353	3	↓ MOL2 SDF SMILES Flexibase

62891682

Analogs

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Popular Name: (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-ethyl-pyrrolidine-3-carbox (3S)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	0.62	4.93	-46.46	3	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase

62891683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-ethyl-pyrrolidine-3-carbox (3R)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	0.62	5.01	-46.02	3	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase

62891684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-ethyl-pyrrolidine-3-carbox (3S)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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)	0.62	4.95	-46.53	3	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase

62891685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-ethyl-pyrrolidine-3-carbox (3R)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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)	0.62	5	-45.75	3	6	1	76	278.38	4	↓ MOL2 SDF SMILES Flexibase

62891686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-propyl-pyrrolidine-3-carbo (3S)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	1.18	5.7	-46.92	3	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase

62891687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-propyl-pyrrolidine-3-carbo (3R)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	1.18	5.77	-46.45	3	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase

62891688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-propyl-pyrrolidine-3-carbo (3S)-N-[(1R)-1-(6,7-dihydro-5H-p…

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Activity (Go SEA)

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)	1.18	5.71	-47	3	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase

62891689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-propyl-pyrrolidine-3-carbo (3R)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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)	1.18	5.77	-46.12	3	6	1	76	292.407	5	↓ MOL2 SDF SMILES Flexibase

62895933

Analogs

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Popular Name: (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethyl-pyrrolidine-3-carboxami (3S)-N-(6,7-dihydro-5H-pyrrolo[2…

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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)	-0.36	5.5	-50.63	2	6	1	68	264.353	3	↓ MOL2 SDF SMILES Flexibase

62895934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethyl-pyrrolidine-3-carboxami (3R)-N-(6,7-dihydro-5H-pyrrolo[2…

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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)	-0.36	5.44	-54.37	2	6	1	68	264.353	3	↓ MOL2 SDF SMILES Flexibase

62895935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-N-methyl-pyrrolidine-3-carbo (3S)-N-(6,7-dihydro-5H-pyrrolo[2…

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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)	-0.03	5.97	-64.41	2	6	1	68	278.38	4	↓ MOL2 SDF SMILES Flexibase

62895936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-N-methyl-pyrrolidine-3-carbo (3R)-N-(6,7-dihydro-5H-pyrrolo[2…

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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)	-0.03	5.97	-53.58	2	6	1	68	278.38	4	↓ MOL2 SDF SMILES Flexibase

62895937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-propyl-pyrrolidine-3-carb (3S)-N-(6,7-dihydro-5H-pyrrolo[2…

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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)	0.53	6.73	-64.79	2	6	1	68	292.407	5	↓ MOL2 SDF SMILES Flexibase

62895938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-propyl-pyrrolidine-3-carb (3R)-N-(6,7-dihydro-5H-pyrrolo[2…

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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)	0.53	6.75	-53.78	2	6	1	68	292.407	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 300966
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 = 300966 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=300966&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": "300966"        

    });
</script>

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SQL Query Was

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