ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54690746

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	10.41	-6.19	0	2	0	37	272.417	2	↓ MOL2 SDF SMILES Flexibase

54690749

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	4.13	10.18	-6.15	0	2	0	37	272.417	2	↓ MOL2 SDF SMILES Flexibase

54690751

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	4.13	10.18	-6.2	0	2	0	37	272.417	2	↓ MOL2 SDF SMILES Flexibase

54690753

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	4.13	10.41	-6.19	0	2	0	37	272.417	2	↓ MOL2 SDF SMILES Flexibase

54691218

Analogs

43408180

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-2-[(1S,3R)-3-methylcyclohexyl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidi N'-hydroxy-2-[(1S,3R)-3-methylcy…

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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)	2.69	7.19	-7.98	3	4	0	72	305.447	3	↓ MOL2 SDF SMILES Flexibase

54691220

Analogs

43408180

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-2-[(1S,3S)-3-methylcyclohexyl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidi N'-hydroxy-2-[(1S,3S)-3-methylcy…

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)	2.69	6.96	-8.08	3	4	0	72	305.447	3	↓ MOL2 SDF SMILES Flexibase

54691222

Analogs

43408180

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-2-[(1R,3R)-3-methylcyclohexyl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidi N'-hydroxy-2-[(1R,3R)-3-methylcy…

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)	2.69	6.96	-8.02	3	4	0	72	305.447	3	↓ MOL2 SDF SMILES Flexibase

54691224

Analogs

43408180

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-2-[(1R,3S)-3-methylcyclohexyl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidi N'-hydroxy-2-[(1R,3S)-3-methylcy…

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)	2.69	7.19	-8.01	3	4	0	72	305.447	3	↓ MOL2 SDF SMILES Flexibase

54691446

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	2.76	7.58	-30.55	4	3	1	65	290.456	3	↓ MOL2 SDF SMILES Flexibase

54691448

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	2.76	7.36	-30.43	4	3	1	65	290.456	3	↓ MOL2 SDF SMILES Flexibase

54692441

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	8.07	-42.5	3	2	1	41	277.457	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	7.67	-4.31	2	2	0	39	276.449	3	↓ MOL2 SDF SMILES Flexibase

54692444

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.56	7.84	-42.38	3	2	1	41	277.457	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	7.44	-4.35	2	2	0	39	276.449	3	↓ MOL2 SDF SMILES Flexibase

54692447

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.56	7.84	-42.25	3	2	1	41	277.457	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	7.44	-4.34	2	2	0	39	276.449	3	↓ MOL2 SDF SMILES Flexibase

54692449

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	8.07	-42.38	3	2	1	41	277.457	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	7.67	-4.37	2	2	0	39	276.449	3	↓ MOL2 SDF SMILES Flexibase

54696794

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	3.95	10.55	-51.71	0	3	-1	53	290.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	10.75	-36.79	1	3	0	54	291.416	3	↓ MOL2 SDF SMILES Flexibase

54696797

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	3.95	10.32	-51.82	0	3	-1	53	290.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	10.53	-36.56	1	3	0	54	291.416	3	↓ MOL2 SDF SMILES Flexibase

54696798

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	3.95	10.32	-51.82	0	3	-1	53	290.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	10.55	-36.54	1	3	0	54	291.416	3	↓ MOL2 SDF SMILES Flexibase

54696800

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	3.95	10.55	-51.68	0	3	-1	53	290.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	10.75	-36.58	1	3	0	54	291.416	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 141682
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 = 141682 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=141682&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": "141682"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results