ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20119774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(1R,4R)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]piperidine-3-carbonitrile (3R)-1-[(1R,4R)-3,3-dimethyl-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)	2.94	8.38	-10.28	0	3	0	44	272.392	1	↓ MOL2 SDF SMILES Flexibase

20119775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(1S,4S)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]piperidine-3-carbonitrile (3R)-1-[(1S,4S)-3,3-dimethyl-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)	2.94	8.57	-10.51	0	3	0	44	272.392	1	↓ MOL2 SDF SMILES Flexibase

11535538

Analogs

17148413
1561963

Draw Identity 99% 90% 80% 70%

Popular Name: Delta-2, beta-norbornane ethanol, 3,3-dimethyl Delta-2, beta-norbornane ethanol…

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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)	2.57	-0.65	-2.94	1	1	0	20	166.264	1	↓ MOL2 SDF SMILES Flexibase

11536314

Analogs

12370133
34530797
8536278

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,3-dimethylbicyclo[2.2.1]hept-2-yliden)propanoic acid 3-(3,3-dimethylbicyclo[2.2.1]hep…

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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	1.69	-48.57	0	2	-1	40	193.266	2	↓ MOL2 SDF SMILES Flexibase

11804124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-4-amino-3,3-dimethyl-2-methylene-norbornane-1-carboxylic (1S,4R)-4-amino-3,3-dimethyl-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)	1.37	3.29	-80.64	3	3	0	68	195.262	1	↓ MOL2 SDF SMILES Flexibase

11804126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-4-amino-3,3-dimethyl-2-methylene-norbornane-1-carboxylic (1R,4S)-4-amino-3,3-dimethyl-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)	1.37	3.32	-80.21	3	3	0	68	195.262	1	↓ MOL2 SDF SMILES Flexibase

22698155

Analogs

34953749
6394831
6394833

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R)-3,3-dimethyl-2-methylene-N-(2-morpholinoethyl)norbornane-1-carboxamide (1R,4R)-3,3-dimethyl-2-methylene…

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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)	2.34	4.09	-8.99	1	4	0	42	292.423	4	↓ MOL2 SDF SMILES Flexibase

22698158

Analogs

34953749
6394831
6394833

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-3,3-dimethyl-2-methylene-N-(2-morpholinoethyl)norbornane-1-carboxamide (1S,4S)-3,3-dimethyl-2-methylene…

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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)	2.34	4.09	-9	1	4	0	42	292.423	4	↓ MOL2 SDF SMILES Flexibase

351926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-N-(3,5-dichloro-2-pyridyl)-3,3-dimethyl-2-methylene-norbornane-1-carboxamide (1S,4S)-N-(3,5-dichloro-2-pyridy…

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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)	4.39	1.48	-6.84	1	3	0	41	325.239	2	↓ MOL2 SDF SMILES Flexibase

351927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R)-N-(3,5-dichloro-2-pyridyl)-3,3-dimethyl-2-methylene-norbornane-1-carboxamide (1R,4R)-N-(3,5-dichloro-2-pyridy…

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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)	4.39	1.49	-6.86	1	3	0	41	325.239	2	↓ MOL2 SDF SMILES Flexibase

351937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-{4-[(difluoromethyl)sulfanyl]phenyl}-3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide N-{4-[(difluoromethyl)sulfanyl]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)	4.82	9.86	-9.52	1	2	0	29	337.435	4	↓ MOL2 SDF SMILES Flexibase

351940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-{4-[(difluoromethyl)sulfanyl]phenyl}-3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide N-{4-[(difluoromethyl)sulfanyl]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)	4.82	9.88	-9.54	1	2	0	29	337.435	4	↓ MOL2 SDF SMILES Flexibase

542266

Analogs

3897155
4044707
6846761
21894288
21894291

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-3,3-dimethyl-2-methylene-N-(6-methyl-2-pyridyl)norbornane-1-carboxamide (1S,4S)-3,3-dimethyl-2-methylene…

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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)	2.99	8.93	-11.69	1	3	0	42	270.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	8.71	-26.21	2	3	1	43	271.384	2	↓ MOL2 SDF SMILES Flexibase

65497061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,4R)-3,3-dimethyl-2-methylene-norbornan-1-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone [(1R,4R)-3,3-dimethyl-2-methylen…

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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)	2.87	7.07	-7.43	0	3	0	30	277.408	3	↓ MOL2 SDF SMILES Flexibase

65497067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4S)-3,3-dimethyl-2-methylene-norbornan-1-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone [(1S,4S)-3,3-dimethyl-2-methylen…

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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)	2.87	7.06	-7.46	0	3	0	30	277.408	3	↓ MOL2 SDF SMILES Flexibase

65529715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S,4S)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4 7-[(1S,4S)-3,3-dimethyl-2-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)	2.29	9.45	-15.49	0	5	0	55	355.482	1	↓ MOL2 SDF SMILES Flexibase

67460218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S,4S)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-c 7-[(1S,4S)-3,3-dimethyl-2-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)	0.86	4.74	-12.32	2	6	0	81	328.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	5.2	-41.9	3	6	1	82	329.424	2	↓ MOL2 SDF SMILES Flexibase

67559289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-N,3,3-trimethyl-2-methylene-N-[3-(1-methylpyrazol-4-yl)propyl]norbornane-1-carboxamide (1S,4S)-N,3,3-trimethyl-2-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)	3.08	9.44	-13.4	0	4	0	38	315.461	5	↓ MOL2 SDF SMILES Flexibase

67726619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S)-N-[[4-(hydroxymethyl)tetrahydropyran-4-yl]methyl]-N,3,3-trimethyl-2-methylene-norbornane-1-c (1S,4S)-N-[[4-(hydroxymethyl)tet…

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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)	2.21	4.88	-9.44	1	4	0	50	321.461	4	↓ MOL2 SDF SMILES Flexibase

67955179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[1-[(1S,4S)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]-4-piperidyl]-4-ethyl-2-methyl-1,2,4-tr 5-[1-[(1S,4S)-3,3-dimethyl-2-met…

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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)	2.09	10.09	-15.96	0	6	0	60	372.513	3	↓ MOL2 SDF SMILES Flexibase

67966361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S,4S)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-1 3-[(1S,4S)-3,3-dimethyl-2-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)	2.11	6.87	-47.04	2	5	1	54	360.522	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	5.1	-10.8	1	5	0	53	359.514	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23040
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 = 23040 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23040&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": "23040"        

    });
</script>

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Structural Results Found: (before additional filtering)

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