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ZINC Item

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52345682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[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)	3.98	10.31	-107.52	3	2	2	21	304.503	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	8.87	-35.35	2	2	1	16	303.495	7	↓ MOL2 SDF SMILES Flexibase

52345768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[2-(aminomethyl)-4-fluoro-ben…

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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)	3.72	8.9	-113.8	4	2	2	32	308.466	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	8.59	-29.11	3	2	1	30	307.458	6	↓ MOL2 SDF SMILES Flexibase

52345789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[2-(aminomethyl)benzothiophen…

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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	8.44	-114.13	4	2	2	32	290.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.04	-35.81	3	2	1	30	289.468	6	↓ MOL2 SDF SMILES Flexibase

52478978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-methyl-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]ethanamine (1S)-1-cyclopropyl-N-methyl-N-[[…

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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)	3.63	9.95	-109.73	3	2	2	21	290.476	6	↓ MOL2 SDF SMILES Flexibase

52478979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]ethanamine (1R)-1-cyclopropyl-N-methyl-N-[[…

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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)	3.63	10.4	-109.89	3	2	2	21	290.476	6	↓ MOL2 SDF SMILES Flexibase

52478980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-[[2-(ethylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-ethanamine (1S)-1-cyclopropyl-N-[[2-(ethyla…

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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)	4.01	10.82	-109.87	3	2	2	21	304.503	7	↓ MOL2 SDF SMILES Flexibase

52478981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-[[2-(ethylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-N-[[2-(ethyla…

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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)	4.01	11.24	-109.54	3	2	2	21	304.503	7	↓ MOL2 SDF SMILES Flexibase

52479026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-[[4-fluoro-2-(methylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-ethanamine (1S)-1-cyclopropyl-N-[[4-fluoro-…

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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)	3.75	10.28	-104.76	3	2	2	21	308.466	6	↓ MOL2 SDF SMILES Flexibase

52479027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-[[4-fluoro-2-(methylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-N-[[4-fluoro-…

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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)	3.75	10.08	-103.15	3	2	2	21	308.466	6	↓ MOL2 SDF SMILES Flexibase

52479112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-1-cyclopropyl-N-methyl-ethanamine (1S)-N-[[2-(aminomethyl)-4-fluor…

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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)	3.38	8.39	-112.39	4	2	2	32	294.439	5	↓ MOL2 SDF SMILES Flexibase

52479113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-1-cyclopropyl-N-methyl-ethanamine (1R)-N-[[2-(aminomethyl)-4-fluor…

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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)	3.38	8.19	-109.93	4	2	2	32	294.439	5	↓ MOL2 SDF SMILES Flexibase

52479172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-1-cyclopropyl-N-methyl-ethanamine (1S)-N-[[2-(aminomethyl)benzothi…

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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)	3.26	8.08	-116.23	4	2	2	32	276.449	5	↓ MOL2 SDF SMILES Flexibase

52479173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-1-cyclopropyl-N-methyl-ethanamine (1R)-N-[[2-(aminomethyl)benzothi…

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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)	3.26	8.53	-116.71	4	2	2	32	276.449	5	↓ MOL2 SDF SMILES Flexibase

52483489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[cyclopropylmethyl(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)	3.30	10.08	-113.89	3	2	2	21	276.449	6	↓ MOL2 SDF SMILES Flexibase

52483490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[cyclopropylmethyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]ethanamine N-[[3-[[cyclopropylmethyl(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)	3.68	10.94	-113.7	3	2	2	21	290.476	7	↓ MOL2 SDF SMILES Flexibase

52483491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[cyclopropylmethyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]propan-1-amine N-[[3-[[cyclopropylmethyl(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)	4.18	11.7	-115.81	3	2	2	21	304.503	8	↓ MOL2 SDF SMILES Flexibase

52483492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[cyclopropylmethyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]propan-2-amine N-[[3-[[cyclopropylmethyl(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)	3.98	11.47	-112.9	3	2	2	21	304.503	7	↓ MOL2 SDF SMILES Flexibase

52483538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-fluoro-benzothiophen-2-yl]-N-methyl-methanamine 1-[3-[[cyclopropylmethyl(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)	3.42	9.75	-106.59	3	2	2	21	294.439	6	↓ MOL2 SDF SMILES Flexibase

52483539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-fluoro-benzothiophen-2-yl]methyl]ethanamine N-[[3-[[cyclopropylmethyl(methyl…

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Activity (Go SEA)

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)	3.80	10.61	-106.81	3	2	2	21	308.466	7	↓ MOL2 SDF SMILES Flexibase

52483586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]-N-(cyclopropylmethyl)-N-methyl-methanamine 1-[2-(aminomethyl)-4-fluoro-benz…

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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	-117.01	4	2	2	32	280.412	5	↓ MOL2 SDF SMILES Flexibase

52483622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(aminomethyl)benzothiophen-3-yl]-N-(cyclopropylmethyl)-N-methyl-methanamine 1-[2-(aminomethyl)benzothiophen-…

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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)	2.93	8.15	-121.02	4	2	2	32	262.422	5	↓ MOL2 SDF SMILES Flexibase

52514343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]propan-1-amine N-(cyclopropylmethyl)-N-[[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)	4.18	11.26	-110.06	3	2	2	21	304.503	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	9.81	-36.46	2	2	1	16	303.495	8	↓ MOL2 SDF SMILES Flexibase

52514516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine N-[[2-(aminomethyl)-4-fluoro-ben…

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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)	3.92	9.6	-114.63	4	2	2	32	308.466	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	8.5	-32.32	3	2	1	30	307.458	7	↓ MOL2 SDF SMILES Flexibase

52514559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine N-[[2-(aminomethyl)benzothiophen…

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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)	3.81	9.2	-115.79	4	2	2	32	290.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.99	-36.94	3	2	1	30	289.468	7	↓ MOL2 SDF SMILES Flexibase

69237533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-N-(cyclopropylmethyl)-N-ethyl-ethane-1,2-diamine (1R)-1-(benzothiophen-3-yl)-N-(c…

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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	6.93	-49.61	3	2	1	31	275.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.66	-3.24	2	2	0	29	274.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	8.59	-129.09	4	2	2	32	276.449	6	↓ MOL2 SDF SMILES Flexibase

69237535

Analogs

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Popular Name: (1S)-1-(benzothiophen-3-yl)-N-(cyclopropylmethyl)-N-ethyl-ethane-1,2-diamine (1S)-1-(benzothiophen-3-yl)-N-(c…

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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	6.85	-49.76	3	2	1	31	275.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.63	-3.18	2	2	0	29	274.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	8.15	-33.59	3	2	1	30	275.441	6	↓ MOL2 SDF SMILES Flexibase

69238531

Analogs

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Popular Name: 3-[[cyclopropylmethyl(ethyl)amino]methyl]-4-fluoro-benzothiophene-2-carboxylic 3-[[cyclopropylmethyl(ethyl)amin…

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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)	3.81	10.89	-32.55	1	3	0	45	307.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	8.56	-50.92	0	3	-1	43	306.382	6	↓ MOL2 SDF SMILES Flexibase

69238541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopropylmethyl(ethyl)amino]methyl]benzothiophene-2-carboxylic 3-[[cyclopropylmethyl(ethyl)amin…

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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)	3.69	10.8	-43.58	1	3	0	45	289.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.67	-51.78	0	3	-1	43	288.392	6	↓ MOL2 SDF SMILES Flexibase

69263579

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]ethanamine N-(cyclopropylmethyl)-N-[[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)	3.68	10.33	-107.85	3	2	2	21	290.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	8.88	-36.16	2	2	1	16	289.468	7	↓ MOL2 SDF SMILES Flexibase

69263580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[cyclopropylmethyl(ethyl)amino]methyl]benzothiophen-2-yl]methyl]ethanamine N-[[3-[[cyclopropylmethyl(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)	4.06	11.2	-107.86	3	2	2	21	304.503	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	9.82	-33.54	2	2	1	16	303.495	8	↓ MOL2 SDF SMILES Flexibase

69263667

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-[[4-fluoro-2-(methylaminomethyl)benzothiophen-3-yl]methyl]ethanamine N-(cyclopropylmethyl)-N-[[4-fluo…

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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)	3.80	9.72	-101.11	3	2	2	21	308.466	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.17	-30.36	2	2	1	16	307.458	7	↓ MOL2 SDF SMILES Flexibase

69263890

Analogs

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Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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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	7.92	-107.75	4	2	2	32	294.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.44	-30.86	3	2	1	30	293.431	6	↓ MOL2 SDF SMILES Flexibase

69263943

Analogs

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Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine N-[[2-(aminomethyl)benzothiophen…

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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)	3.31	8.46	-114.41	4	2	2	32	276.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	8.05	-36.64	3	2	1	30	275.441	6	↓ MOL2 SDF SMILES Flexibase

69264837

Analogs

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Popular Name: 3-[[cyclopropylmethyl(ethyl)amino]methyl]benzothiophene-2-carbohydrazide 3-[[cyclopropylmethyl(ethyl)amin…

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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)	2.50	7.23	-31.01	4	4	1	60	304.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.12	-7.28	3	4	0	58	303.431	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222644
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 = 222644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222644&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": "222644"        

    });
</script>

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