ZINC 12

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)	4.68	13.58	-8.9	0	4	0	33	422.613	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	13.6	-35.07	1	4	1	34	423.621	3	↓ MOL2 SDF SMILES Flexibase

59415258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aS,8aR,9aR)-3-[[4-(3,4-…

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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)	5.14	12.42	-9.88	0	4	0	33	463.449	3	↓ MOL2 SDF SMILES Flexibase

59415275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aS,8aR,9aR)-3-[[4-(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)	4.68	13.61	-8.98	0	4	0	33	422.613	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	13.6	-34.98	1	4	1	34	423.621	3	↓ MOL2 SDF SMILES Flexibase

59415279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylene-3-[[(3R)-3-methyl-4-(m-tolyl)piperazin-1-yl]methyl]-3a,4, (3S,3aR,4aS,8aR,9aR)-8a-methyl-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)	4.61	13.1	-7.14	0	4	0	33	422.613	3	↓ MOL2 SDF SMILES Flexibase

59415309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,8aR,9aR)-8a-methyl-5-methylene-3-[[4-(m-tolyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a- (3R,3aR,4aR,8aR,9aR)-8a-methyl-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)	4.28	12.44	-8.65	0	4	0	33	408.586	3	↓ MOL2 SDF SMILES Flexibase

59415311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylene-3-[[4-(m-tolyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a- (3R,3aR,4aS,8aR,9aR)-8a-methyl-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)	4.28	12.26	-9.38	0	4	0	33	408.586	3	↓ MOL2 SDF SMILES Flexibase

59415321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aR,8aR,9aR)-3-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aR,8aR,9aR)-3-[[4-(3,4-…

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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)	4.68	12.99	-8.81	0	4	0	33	422.613	3	↓ MOL2 SDF SMILES Flexibase

59415323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4aS,8aR,9aR)-3-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylene-3a,4,4a, (3R,3aR,4aS,8aR,9aR)-3-[[4-(3,4-…

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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)	4.68	12.81	-9.52	0	4	0	33	422.613	3	↓ MOL2 SDF SMILES Flexibase

1783927

Analogs

4041773
4041775

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,3aS,4aR,8aS,9aR)-2-keto-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofura [(3R,3aS,4aR,8aS,9aR)-2-keto-8a-…

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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)	3.66	0.34	-48.19	3	5	1	67	423.577	6	↓ MOL2 SDF SMILES Flexibase

1783929

Analogs

4041773
4041775

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,3aS,4aS,8aS,9aR)-2-keto-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofura [(3R,3aS,4aS,8aS,9aR)-2-keto-8a-…

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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)	3.66	0.33	-47.82	3	5	1	67	423.577	6	↓ MOL2 SDF SMILES Flexibase

2087738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,3aR,4aS,8aS,9aS)-2-keto-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofura [(3R,3aR,4aS,8aS,9aS)-2-keto-8a-…

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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	2.26	-45.33	2	4	1	50	398.567	5	↓ MOL2 SDF SMILES Flexibase

2090276

Analogs

12652330
16945656
16945660

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,3aS,4aR,8aS,9aR)-2-keto-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofura [(3R,3aS,4aR,8aS,9aR)-2-keto-8a-…

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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)	3.67	2.19	-42.62	2	4	1	50	398.567	5	↓ MOL2 SDF SMILES Flexibase

2091059

Analogs

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Popular Name: methyl-methylene-[[methyl-[2-(2-pyridyl)ethyl]amino]methyl]BLAHone methyl-methylene-[[methyl-[2-(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)	2.90	2.72	-41.86	1	4	1	43	369.529	5	↓ MOL2 SDF SMILES Flexibase

2091062

Analogs

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Popular Name: methyl-methylene-[[methyl-[2-(2-pyridyl)ethyl]amino]methyl]BLAHone methyl-methylene-[[methyl-[2-(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)	2.90	2.72	-41.47	1	4	1	43	369.529	5	↓ MOL2 SDF SMILES Flexibase

63250181

Analogs

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Popular Name: (3S,3aR,4aS,8aS,9aR)-8a-methyl-5-methylene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3 (3S,3aR,4aS,8aS,9aR)-8a-methyl-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)	4.73	13	-8.85	0	4	0	33	462.556	4	↓ MOL2 SDF SMILES Flexibase

63250183

Analogs

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Popular Name: (3S,3aR,4aR,8aS,9aR)-8a-methyl-5-methylene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3 (3S,3aR,4aR,8aS,9aR)-8a-methyl-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)	4.73	12.96	-8.41	0	4	0	33	462.556	4	↓ MOL2 SDF SMILES Flexibase

38569839

Analogs

38569840
38569841
38569842
9350173
15958785

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4aR,8aS,9aR)-3-[[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahy (3S,3aS,4aR,8aS,9aR)-3-[[[(3S,3a…

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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)	3.88	13.29	-12.11	1	6	0	76	497.676	4	↓ MOL2 SDF SMILES Flexibase

38569840

Analogs

9350173
15958785

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aR,8aS,9aR)-3-[[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahy (3S,3aR,4aR,8aS,9aR)-3-[[[(3S,3a…

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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)	3.88	13.44	-13.32	1	6	0	76	497.676	4	↓ MOL2 SDF SMILES Flexibase

38569841

Analogs

9350173
15958785

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4aR,8aS,9aS)-3-[[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahy (3S,3aS,4aR,8aS,9aS)-3-[[[(3S,3a…

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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)	3.88	13.53	-13.07	1	6	0	76	497.676	4	↓ MOL2 SDF SMILES Flexibase

38569842

Analogs

9350173
15958785

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aR,8aS,9aS)-3-[[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahy (3S,3aR,4aR,8aS,9aS)-3-[[[(3S,3a…

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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)	3.88	13.41	-11.9	1	6	0	76	497.676	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 194935
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 = 194935 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194935&filter.purchasability=annotated

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<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": "194935"        

    });
</script>

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