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)	3.96	10.96	-87.77	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	9.59	-35.07	2	2	1	16	287.471	5	↓ MOL2 SDF SMILES Flexibase

52482369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]ethanamine N-[[4-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.96	11.33	-87.75	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	9.96	-35.57	2	2	1	16	287.471	5	↓ MOL2 SDF SMILES Flexibase

52482392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methyl-methanamine 1-[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.54	10.05	-109.43	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methyl-methanamine 1-[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.54	10.42	-109.52	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]ethanamine N-[[2-[[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.91	10.93	-109.46	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]ethanamine N-[[2-[[(4aR,8aS)-3,4,4a,5,6,7,8…

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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)	3.91	11.29	-109.45	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-methyl-2-phenyl-ethanamine (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	4.00	10.02	-115.67	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-methyl-2-phenyl-ethanamine (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	4.00	10.28	-115.49	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

52482398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-ethyl-2-phenyl-ethanamine (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	4.02	10.87	-116.42	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

52482399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-ethyl-2-phenyl-ethanamine (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	4.02	10.88	-116.07	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

63011308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-fluoro-aniline 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.60	8.16	-37.43	3	2	1	30	263.38	2	↓ MOL2 SDF SMILES Flexibase

63011309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-fluoro-aniline 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	3.60	8.53	-38.08	3	2	1	30	263.38	2	↓ MOL2 SDF SMILES Flexibase

55016179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-phenyl-propan-1-amine (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.29	9.02	-111.86	4	2	2	32	274.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	7.19	-46.12	3	2	1	31	273.444	4	↓ MOL2 SDF SMILES Flexibase

55016182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-phenyl-propan-1-amine (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.29	8.75	-111.75	4	2	2	32	274.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	6.5	-44.31	3	2	1	31	273.444	4	↓ MOL2 SDF SMILES Flexibase

55020220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-phenyl-propanenitrile (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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	10.93	-39.32	1	2	1	28	269.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	8.95	-4.63	0	2	0	27	268.404	3	↓ MOL2 SDF SMILES Flexibase

55020222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-phenyl-propanenitrile (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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	11.18	-38.3	1	2	1	28	269.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	9.63	-4.65	0	2	0	27	268.404	3	↓ MOL2 SDF SMILES Flexibase

55022980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-phenyl-propanamidine (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.57	8.2	-107.67	5	3	2	56	287.451	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	6.32	-33.33	4	3	1	55	286.443	4	↓ MOL2 SDF SMILES Flexibase

55022982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-phenyl-propanamidine (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.57	8.21	-108.03	5	3	2	56	287.451	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	5.85	-35.08	4	3	1	55	286.443	4	↓ MOL2 SDF SMILES Flexibase

55024773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-phenyl-propanethioamide (3R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.40	9.74	-40.45	3	2	1	30	303.495	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	8.09	-6.46	2	2	0	29	302.487	4	↓ MOL2 SDF SMILES Flexibase

55024776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-phenyl-propanethioamide (3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.40	9.5	-41.26	3	2	1	30	303.495	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	7.34	-6.57	2	2	0	29	302.487	4	↓ MOL2 SDF SMILES Flexibase

67514631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-2-methoxy-benzoic 5-[[(4aS,8aS)-4a-hydroxy-1,3,4,5…

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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)	3.06	7.87	-68.16	2	5	0	74	319.401	4	↓ MOL2 SDF SMILES Flexibase

37180188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3,4-dimethylphenyl)ethanamine (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.84	9.36	-122.31	4	2	2	32	288.479	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	9.63	-28.99	3	2	1	30	287.471	3	↓ MOL2 SDF SMILES Flexibase

37180190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3,4-dimethylphenyl)ethanamine (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8…

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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)	3.84	9.36	-122.7	4	2	2	32	288.479	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	9.01	-32.55	3	2	1	30	287.471	3	↓ MOL2 SDF SMILES Flexibase

37312842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-hydroxy-phenyl]ethanone 1-[3-[[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.84	8.34	-38.61	2	3	1	42	288.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.09	-25.62	1	3	0	45	287.403	3	↓ MOL2 SDF SMILES Flexibase

37312843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-hydroxy-phenyl]ethanone 1-[3-[[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.84	8.35	-37.19	2	3	1	42	288.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.19	-24.86	1	3	0	45	287.403	3	↓ MOL2 SDF SMILES Flexibase

67948022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]benzoic 2-[[(4aS,8aS)-4a-hydroxy-1,3,4,5…

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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)	2.61	7.92	-35.23	2	4	0	65	289.375	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 243163
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 = 243163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=243163&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": "243163"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations