ZINC 12

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ZINC Item

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61325214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-thienylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(2-thienylmethyl)-4,5,6,7…

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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)	2.48	8.06	-39.76	2	1	1	17	250.412	3	↓ MOL2 SDF SMILES Flexibase

61325216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-thienylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(2-thienylmethyl)-4,5,6,7…

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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)	2.48	8.06	-39.44	2	1	1	17	250.412	3	↓ MOL2 SDF SMILES Flexibase

61325338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(2-thienyl)ethyl]…

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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)	3.04	7.97	-35.58	2	1	1	17	264.439	3	↓ MOL2 SDF SMILES Flexibase

61325340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(2-thienyl)ethyl]…

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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)	3.04	8.58	-35.48	2	1	1	17	264.439	3	↓ MOL2 SDF SMILES Flexibase

61325344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(2-thienyl)ethyl]…

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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)	3.04	8.6	-35.53	2	1	1	17	264.439	3	↓ MOL2 SDF SMILES Flexibase

61325347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(2-thienyl)ethyl]…

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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)	3.04	8.01	-35.59	2	1	1	17	264.439	3	↓ MOL2 SDF SMILES Flexibase

61326723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(5-chloro-2-thien…

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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)	3.85	8.6	-38.82	2	1	1	17	298.884	3	↓ MOL2 SDF SMILES Flexibase

61326724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(5-chloro-2-thien…

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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)	3.85	9.21	-39.19	2	1	1	17	298.884	3	↓ MOL2 SDF SMILES Flexibase

61326725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(5-chloro-2-thien…

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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)	3.85	9.22	-39.27	2	1	1	17	298.884	3	↓ MOL2 SDF SMILES Flexibase

61326727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(5-chloro-2-thien…

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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)	3.85	8.63	-38.85	2	1	1	17	298.884	3	↓ MOL2 SDF SMILES Flexibase

61327298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-2-methyl-1-(2-thien…

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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)	3.79	8.9	-34.5	2	1	1	17	292.493	4	↓ MOL2 SDF SMILES Flexibase

61327302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-2-methyl-1-(2-thienyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-2-methyl-1-(2-thien…

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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)	3.79	9.76	-33.34	2	1	1	17	292.493	4	↓ MOL2 SDF SMILES Flexibase

61327305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-2-methyl-1-(2-thien…

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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)	3.79	9.71	-34.6	2	1	1	17	292.493	4	↓ MOL2 SDF SMILES Flexibase

61327306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-2-methyl-1-(2-thienyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-2-methyl-1-(2-thien…

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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)	3.79	10.03	-32.64	2	1	1	17	292.493	4	↓ MOL2 SDF SMILES Flexibase

61327370

Analogs

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Popular Name: methyl 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)	2.49	9.45	-31.71	2	3	1	43	322.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	8.59	-5.82	1	3	0	38	321.467	6	↓ MOL2 SDF SMILES Flexibase

61327372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.49	9.18	-31.11	2	3	1	43	322.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	8.03	-4.65	1	3	0	38	321.467	6	↓ MOL2 SDF SMILES Flexibase

61327374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.49	9.15	-31.15	2	3	1	43	322.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	8.34	-6.15	1	3	0	38	321.467	6	↓ MOL2 SDF SMILES Flexibase

61327377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.49	9.46	-31.68	2	3	1	43	322.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	8.46	-4.78	1	3	0	38	321.467	6	↓ MOL2 SDF SMILES Flexibase

61327421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(4R)-4,5,6,7-tetrahydro…

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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)	2.18	9.05	-28.52	2	3	0	57	307.44	5	↓ MOL2 SDF SMILES Flexibase

61327423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(4R)-4,5,6,7-tetrahydro…

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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)	2.18	9.35	-28.4	2	3	0	57	307.44	5	↓ MOL2 SDF SMILES Flexibase

61327424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(4S)-4,5,6,7-tetrahydro…

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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)	2.18	9.36	-28.4	2	3	0	57	307.44	5	↓ MOL2 SDF SMILES Flexibase

61327427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(4S)-4,5,6,7-tetrahydro…

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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)	2.18	9.1	-28.12	2	3	0	57	307.44	5	↓ MOL2 SDF SMILES Flexibase

61328549

Analogs

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Popular Name: (4R)-N-[(5-bromo-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(5-bromo-2-thienyl)methy…

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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)	3.42	8.79	-44.35	2	1	1	17	329.308	3	↓ MOL2 SDF SMILES Flexibase

61328551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(5-bromo-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(5-bromo-2-thienyl)methy…

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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)	3.42	8.79	-43.93	2	1	1	17	329.308	3	↓ MOL2 SDF SMILES Flexibase

61328934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(5-methyl-2-thien…

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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)	3.27	9.42	-35.24	2	1	1	17	278.466	3	↓ MOL2 SDF SMILES Flexibase

61328935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(5-methyl-2-thien…

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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)	3.27	8.81	-35.33	2	1	1	17	278.466	3	↓ MOL2 SDF SMILES Flexibase

61328938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(5-methyl-2-thien…

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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)	3.27	8.83	-35.38	2	1	1	17	278.466	3	↓ MOL2 SDF SMILES Flexibase

61328940

Analogs

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Popular Name: (4S)-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(5-methyl-2-thien…

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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)	3.27	9.43	-35.3	2	1	1	17	278.466	3	↓ MOL2 SDF SMILES Flexibase

61328980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(2-thienyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(2-thienyl)propyl…

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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)	3.55	9.43	-33.13	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase

61328988

Analogs

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Popular Name: (4R)-N-[(1S)-1-(2-thienyl)butyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(2-thienyl)butyl]…

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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)	4.11	10.21	-33.99	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase

61328992

Analogs

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Popular Name: (4R)-N-[(1R)-1-(2-thienyl)butyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(2-thienyl)butyl]…

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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)	4.11	9.9	-34.51	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase

61328994

Analogs

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Popular Name: (4S)-N-[(1S)-1-(2-thienyl)butyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(2-thienyl)butyl]…

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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)	4.11	9.89	-34.69	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase

61328997

Analogs

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Popular Name: (4S)-N-[(1R)-1-(2-thienyl)butyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(2-thienyl)butyl]…

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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)	4.11	10.2	-34.13	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase

61329268

Analogs

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Popular Name: (4R)-N-[(5-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(5-methyl-2-thienyl)meth…

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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)	2.71	8.9	-39.53	2	1	1	17	264.439	3	↓ MOL2 SDF SMILES Flexibase

61329270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(5-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(5-methyl-2-thienyl)meth…

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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)	2.71	8.9	-39.17	2	1	1	17	264.439	3	↓ MOL2 SDF SMILES Flexibase

61329708

Analogs

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Popular Name: (4R)-4-(2-thienylmethylamino)-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4R)-4-(2-thienylmethylamino)-6,…

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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)	3.24	6.66	-6.19	1	2	0	36	274.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.87	-40.72	2	2	1	40	275.422	3	↓ MOL2 SDF SMILES Flexibase

61329709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-thienylmethylamino)-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4S)-4-(2-thienylmethylamino)-6,…

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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)	3.24	6.74	-8.1	1	2	0	36	274.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.87	-42.58	2	2	1	40	275.422	3	↓ MOL2 SDF SMILES Flexibase

61329878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-thienylmethylamino)-6,7-dihydro-5H-benzothiophene-4-carboxamide (4R)-4-(2-thienylmethylamino)-6,…

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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	4.76	-40.24	4	3	1	60	293.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	3.55	-7.56	3	3	0	55	292.429	4	↓ MOL2 SDF SMILES Flexibase

61329881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-thienylmethylamino)-6,7-dihydro-5H-benzothiophene-4-carboxamide (4S)-4-(2-thienylmethylamino)-6,…

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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	4.75	-39.98	4	3	1	60	293.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	3.66	-6.01	3	3	0	55	292.429	4	↓ MOL2 SDF SMILES Flexibase

61331004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(3-methyl-2-thienyl)meth…

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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	8.64	-39.3	2	1	1	17	264.439	3	↓ MOL2 SDF SMILES Flexibase

61331007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(3-methyl-2-thienyl)meth…

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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	8.65	-39.13	2	1	1	17	264.439	3	↓ MOL2 SDF SMILES Flexibase

61359929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(5-chloro-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(5-chloro-2-thienyl)meth…

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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	8.69	-44.2	2	1	1	17	284.857	3	↓ MOL2 SDF SMILES Flexibase

61359930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(5-chloro-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(5-chloro-2-thienyl)meth…

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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	8.69	-43.83	2	1	1	17	284.857	3	↓ MOL2 SDF SMILES Flexibase

61359953

Analogs

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Popular Name: (4R)-N-[(4-bromo-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(4-bromo-2-thienyl)methy…

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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)	3.22	8.68	-42.66	2	1	1	17	329.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.61	-3.4	1	1	0	12	328.3	3	↓ MOL2 SDF SMILES Flexibase

61359954

Analogs

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Popular Name: (4S)-N-[(4-bromo-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(4-bromo-2-thienyl)methy…

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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)	3.22	8.67	-42.61	2	1	1	17	329.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.48	-3.46	1	1	0	12	328.3	3	↓ MOL2 SDF SMILES Flexibase

61360199

Analogs

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Popular Name: (4R)-N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(3-bromo-2-thieny…

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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)	3.78	8.47	-35.57	2	1	1	17	343.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.01	-2.74	1	1	0	12	342.327	3	↓ MOL2 SDF SMILES Flexibase

61360200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(3-bromo-2-thieny…

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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)	3.78	9.08	-34.53	2	1	1	17	343.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.09	-3.47	1	1	0	12	342.327	3	↓ MOL2 SDF SMILES Flexibase

61360201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(3-bromo-2-thieny…

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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)	3.78	9.09	-34.63	2	1	1	17	343.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.13	-2.78	1	1	0	12	342.327	3	↓ MOL2 SDF SMILES Flexibase

61360202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(3-bromo-2-thieny…

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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)	3.78	8.51	-35.49	2	1	1	17	343.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.09	-4.16	1	1	0	12	342.327	3	↓ MOL2 SDF SMILES Flexibase

61360233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(5-ethyl-2-thienyl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(5-ethyl-2-thienyl)methy…

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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)	3.28	9.68	-39.58	2	1	1	17	278.466	4	↓ MOL2 SDF SMILES Flexibase

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