ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54742024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-chloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxin-10-amine (10S)-6-chloro-2,3,7,8,9,10-hexa…

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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)	0.50	4.29	-42.18	3	3	1	46	240.71	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	3.99	-4.6	2	3	0	44	239.702	0	↓ MOL2 SDF SMILES Flexibase

54742025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-chloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxin-10-amine (10R)-6-chloro-2,3,7,8,9,10-hexa…

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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)	0.50	4.28	-42.4	3	3	1	46	240.71	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	3.97	-4.52	2	3	0	44	239.702	0	↓ MOL2 SDF SMILES Flexibase

54742034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-chloro-N-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10R)-6-chloro-N-methyl-2,3,7,8,…

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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)	1.85	5.97	-36.8	2	3	1	35	254.737	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.86	-4.54	1	3	0	30	253.729	1	↓ MOL2 SDF SMILES Flexibase

54742035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-chloro-N-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10S)-6-chloro-N-methyl-2,3,7,8,…

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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)	1.85	5.96	-36.58	2	3	1	35	254.737	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	5.25	-4.33	1	3	0	30	253.729	1	↓ MOL2 SDF SMILES Flexibase

54742036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-chloro-N-ethyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10R)-6-chloro-N-ethyl-2,3,7,8,9…

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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)	2.22	6.81	-35.31	2	3	1	35	268.764	2	↓ MOL2 SDF SMILES Flexibase

54742037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-chloro-N-ethyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10S)-6-chloro-N-ethyl-2,3,7,8,9…

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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)	2.22	6.81	-35.21	2	3	1	35	268.764	2	↓ MOL2 SDF SMILES Flexibase

54742038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-chloro-N-propyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10R)-6-chloro-N-propyl-2,3,7,8,…

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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)	2.73	7.57	-35.79	2	3	1	35	282.791	3	↓ MOL2 SDF SMILES Flexibase

54742039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-chloro-N-propyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10S)-6-chloro-N-propyl-2,3,7,8,…

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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)	2.73	7.57	-35.63	2	3	1	35	282.791	3	↓ MOL2 SDF SMILES Flexibase

54742434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-bromo-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxin-10-amine (10S)-6-bromo-2,3,7,8,9,10-hexah…

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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)	0.63	4.37	-42.18	3	3	1	46	285.161	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	4.07	-4.62	2	3	0	44	284.153	0	↓ MOL2 SDF SMILES Flexibase

54742435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-bromo-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxin-10-amine (10R)-6-bromo-2,3,7,8,9,10-hexah…

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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)	0.63	4.36	-42.44	3	3	1	46	285.161	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	4.06	-4.51	2	3	0	44	284.153	0	↓ MOL2 SDF SMILES Flexibase

54742444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-bromo-N-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10R)-6-bromo-N-methyl-2,3,7,8,9…

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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)	1.98	6.06	-36.84	2	3	1	35	299.188	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.94	-4.55	1	3	0	30	298.18	1	↓ MOL2 SDF SMILES Flexibase

54742445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-bromo-N-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10S)-6-bromo-N-methyl-2,3,7,8,9…

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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)	1.98	6.06	-36.66	2	3	1	35	299.188	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.34	-4.32	1	3	0	30	298.18	1	↓ MOL2 SDF SMILES Flexibase

54742446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-bromo-N-ethyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10R)-6-bromo-N-ethyl-2,3,7,8,9,…

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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)	2.35	6.9	-35.46	2	3	1	35	313.215	2	↓ MOL2 SDF SMILES Flexibase

54742447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-bromo-N-ethyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10S)-6-bromo-N-ethyl-2,3,7,8,9,…

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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)	2.35	6.89	-35.22	2	3	1	35	313.215	2	↓ MOL2 SDF SMILES Flexibase

54742448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-bromo-N-propyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10R)-6-bromo-N-propyl-2,3,7,8,9…

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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	7.67	-35.88	2	3	1	35	327.242	3	↓ MOL2 SDF SMILES Flexibase

54742449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-bromo-N-propyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (10S)-6-bromo-N-propyl-2,3,7,8,9…

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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	7.66	-35.74	2	3	1	35	327.242	3	↓ MOL2 SDF SMILES Flexibase

54742894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-chloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxin-10-ol (10S)-6-chloro-2,3,7,8,9,10-hexa…

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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)	2.19	4.37	-6.83	1	3	0	39	240.686	0	↓ MOL2 SDF SMILES Flexibase

54742895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-chloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxin-10-ol (10R)-6-chloro-2,3,7,8,9,10-hexa…

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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)	2.19	3.32	-6.92	1	3	0	39	240.686	0	↓ MOL2 SDF SMILES Flexibase

54742980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-bromo-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxin-10-ol (10S)-6-bromo-2,3,7,8,9,10-hexah…

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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)	2.33	4.46	-6.85	1	3	0	39	285.137	0	↓ MOL2 SDF SMILES Flexibase

54742981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-bromo-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxin-10-ol (10R)-6-bromo-2,3,7,8,9,10-hexah…

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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)	2.33	3.4	-6.94	1	3	0	39	285.137	0	↓ MOL2 SDF SMILES Flexibase

54743126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6,10-dichloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxine (10S)-6,10-dichloro-2,3,7,8,9,10…

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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	7.21	-4.75	0	2	0	18	259.132	0	↓ MOL2 SDF SMILES Flexibase

54743127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6,10-dichloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxine (10R)-6,10-dichloro-2,3,7,8,9,10…

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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	7.08	-4.93	0	2	0	18	259.132	0	↓ MOL2 SDF SMILES Flexibase

54743128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-10-bromo-6-chloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxine (10S)-10-bromo-6-chloro-2,3,7,8,…

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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)	3.70	7.35	-4.41	0	2	0	18	303.583	0	↓ MOL2 SDF SMILES Flexibase

54743129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-10-bromo-6-chloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxine (10R)-10-bromo-6-chloro-2,3,7,8,…

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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)	3.70	7.34	-4.42	0	2	0	18	303.583	0	↓ MOL2 SDF SMILES Flexibase

54743270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6-bromo-10-chloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxine (10S)-6-bromo-10-chloro-2,3,7,8,…

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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)	3.70	7.3	-4.77	0	2	0	18	303.583	0	↓ MOL2 SDF SMILES Flexibase

54743271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6-bromo-10-chloro-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxine (10R)-6-bromo-10-chloro-2,3,7,8,…

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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)	3.70	7.16	-4.91	0	2	0	18	303.583	0	↓ MOL2 SDF SMILES Flexibase

54743272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10S)-6,10-dibromo-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxine (10S)-6,10-dibromo-2,3,7,8,9,10-…

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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)	3.83	7.43	-4.45	0	2	0	18	348.034	0	↓ MOL2 SDF SMILES Flexibase

54743273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (10R)-6,10-dibromo-2,3,7,8,9,10-hexahydrobenzo[f][1,4]benzodioxine (10R)-6,10-dibromo-2,3,7,8,9,10-…

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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)	3.83	7.42	-4.45	0	2	0	18	348.034	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151526
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 = 151526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151526&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": "151526"        

    });
</script>

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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

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