ZINC 12

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ZINC Item

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70321949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1S,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-[(1S,3R)-3-methoxycyclohexoxy…

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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)	2.24	3.92	-43.34	3	4	1	59	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	3.51	-6.62	2	4	0	57	276.38	4	↓ MOL2 SDF SMILES Flexibase

70321950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1S,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-[(1S,3S)-3-methoxycyclohexoxy…

Find On: PubMed — Wikipedia — Google

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)	2.24	4.01	-46.38	3	4	1	59	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	3.6	-5.77	2	4	0	57	276.38	4	↓ MOL2 SDF SMILES Flexibase

70321951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-[(1R,3R)-3-methoxycyclohexoxy…

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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)	2.24	4.07	-44.92	3	4	1	59	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	3.66	-7.72	2	4	0	57	276.38	4	↓ MOL2 SDF SMILES Flexibase

70321952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-[(1R,3S)-3-methoxycyclohexoxy…

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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)	2.24	3.92	-43.03	3	4	1	59	277.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	3.51	-6.74	2	4	0	57	276.38	4	↓ MOL2 SDF SMILES Flexibase

70328968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(1S,3R)-3-methoxycyclohexoxy]…

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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)	2.81	6.28	-8.5	0	4	0	55	272.348	3	↓ MOL2 SDF SMILES Flexibase

70328969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(1S,3S)-3-methoxycyclohexoxy]…

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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)	2.81	6.37	-7.63	0	4	0	55	272.348	3	↓ MOL2 SDF SMILES Flexibase

70328972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(1R,3R)-3-methoxycyclohexoxy]…

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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)	2.81	6.43	-8.09	0	4	0	55	272.348	3	↓ MOL2 SDF SMILES Flexibase

70328974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(1R,3S)-3-methoxycyclohexoxy]…

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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)	2.81	6.28	-8.51	0	4	0	55	272.348	3	↓ MOL2 SDF SMILES Flexibase

70329493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[(1S,3R)-3-methoxycyclohexoxy]…

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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)	2.86	5.42	-15.97	2	4	0	57	306.431	4	↓ MOL2 SDF SMILES Flexibase

70329495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[(1S,3S)-3-methoxycyclohexoxy]…

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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)	2.86	5.4	-13.21	2	4	0	57	306.431	4	↓ MOL2 SDF SMILES Flexibase

70329497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[(1R,3R)-3-methoxycyclohexoxy]…

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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)	2.86	5.57	-15.23	2	4	0	57	306.431	4	↓ MOL2 SDF SMILES Flexibase

70329499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[(1R,3S)-3-methoxycyclohexoxy]…

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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)	2.86	5.42	-15.98	2	4	0	57	306.431	4	↓ MOL2 SDF SMILES Flexibase

70330314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidine 2-[(1S,3R)-3-methoxycyclohexoxy]…

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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)	1.45	3.46	-31	4	5	1	83	290.387	4	↓ MOL2 SDF SMILES Flexibase

70330317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidine 2-[(1S,3S)-3-methoxycyclohexoxy]…

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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)	1.45	3.55	-32.36	4	5	1	83	290.387	4	↓ MOL2 SDF SMILES Flexibase

70337615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[(1S,3R)-3-methoxycyclohexoxy]…

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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	7.15	-58.28	0	5	-1	71	290.339	4	↓ MOL2 SDF SMILES Flexibase

70337617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[(1S,3S)-3-methoxycyclohexoxy]…

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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	7.19	-56.43	0	5	-1	71	290.339	4	↓ MOL2 SDF SMILES Flexibase

70337618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3R)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[(1R,3R)-3-methoxycyclohexoxy]…

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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	7.3	-57.68	0	5	-1	71	290.339	4	↓ MOL2 SDF SMILES Flexibase

70337620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,3S)-3-methoxycyclohexoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[(1R,3S)-3-methoxycyclohexoxy]…

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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	7.15	-58.29	0	5	-1	71	290.339	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 536470
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 = 536470 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=536470&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": "536470"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results