ZINC 12

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ZINC Item

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61360829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine N2-[(4R)-4,5,6,7-tetrahydrobenzo…

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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)	2.54	4.73	-5.98	3	3	0	51	245.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	5.19	-29.02	4	3	1	52	246.359	2	↓ MOL2 SDF SMILES Flexibase

61360830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine N2-[(4S)-4,5,6,7-tetrahydrobenzo…

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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)	2.54	4.46	-5.67	3	3	0	51	245.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	4.93	-28.82	4	3	1	52	246.359	2	↓ MOL2 SDF SMILES Flexibase

61360835

Analogs

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Popular Name: 5-bromo-N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,3-diamine 5-bromo-N2-[(4R)-4,5,6,7-tetrahy…

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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	6.46	-5.63	3	3	0	51	324.247	2	↓ MOL2 SDF SMILES Flexibase

61360836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,3-diamine 5-bromo-N2-[(4S)-4,5,6,7-tetrahy…

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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	6.02	-5.61	3	3	0	51	324.247	2	↓ MOL2 SDF SMILES Flexibase

61360849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyridine-3-carboxamide 5-amino-2-[[(4R)-4,5,6,7-tetrahy…

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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)	1.29	2.81	-10.11	5	5	0	94	288.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	2.99	-33.88	6	5	1	95	289.384	3	↓ MOL2 SDF SMILES Flexibase

61360850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyridine-3-carboxamide 5-amino-2-[[(4S)-4,5,6,7-tetrahy…

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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)	1.29	2.2	-10.52	5	5	0	94	288.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	2.53	-33.08	6	5	1	95	289.384	3	↓ MOL2 SDF SMILES Flexibase

61360863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,4-diamine N2-[(4R)-4,5,6,7-tetrahydrobenzo…

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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)	1.91	5.19	-29.3	4	3	1	52	246.359	2	↓ MOL2 SDF SMILES Flexibase

61360864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,4-diamine N2-[(4S)-4,5,6,7-tetrahydrobenzo…

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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)	1.91	4.92	-29.19	4	3	1	52	246.359	2	↓ MOL2 SDF SMILES Flexibase

61360873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,3-diamine N2-[(4R)-4,5,6,7-tetrahydrobenzo…

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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)	2.32	5.88	-6.14	3	3	0	51	245.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.15	-28.49	4	3	1	52	246.359	2	↓ MOL2 SDF SMILES Flexibase

61360874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,3-diamine N2-[(4S)-4,5,6,7-tetrahydrobenzo…

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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)	2.32	5.43	-6.21	3	3	0	51	245.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.76	-27.88	4	3	1	52	246.359	2	↓ MOL2 SDF SMILES Flexibase

61360915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyridine-3-carbonitrile 5-amino-2-[[(4R)-4,5,6,7-tetrahy…

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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	-6.93	3	4	0	75	270.361	2	↓ MOL2 SDF SMILES Flexibase

61360916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyridine-3-carbonitrile 5-amino-2-[[(4S)-4,5,6,7-tetrahy…

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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	5.57	-7.06	3	4	0	75	270.361	2	↓ MOL2 SDF SMILES Flexibase

61360953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methoxy-N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 6-methoxy-N2-[(4R)-4,5,6,7-tetra…

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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)	2.72	3.3	-6.41	3	4	0	60	275.377	3	↓ MOL2 SDF SMILES Flexibase

61360954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methoxy-N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 6-methoxy-N2-[(4S)-4,5,6,7-tetra…

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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)	2.72	3.05	-6.01	3	4	0	60	275.377	3	↓ MOL2 SDF SMILES Flexibase

61360963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethoxy-N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 6-ethoxy-N2-[(4R)-4,5,6,7-tetrah…

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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)	3.10	4.26	-6.32	3	4	0	60	289.404	4	↓ MOL2 SDF SMILES Flexibase

61360964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethoxy-N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 6-ethoxy-N2-[(4S)-4,5,6,7-tetrah…

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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)	3.10	4	-5.91	3	4	0	60	289.404	4	↓ MOL2 SDF SMILES Flexibase

61360969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-isopropoxy-N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 6-isopropoxy-N2-[(4R)-4,5,6,7-te…

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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)	3.46	5.17	-6.14	3	4	0	60	303.431	4	↓ MOL2 SDF SMILES Flexibase

61360970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-isopropoxy-N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 6-isopropoxy-N2-[(4S)-4,5,6,7-te…

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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)	3.46	4.91	-5.71	3	4	0	60	303.431	4	↓ MOL2 SDF SMILES Flexibase

61360975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-propoxy-N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 6-propoxy-N2-[(4R)-4,5,6,7-tetra…

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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	5.06	-6.2	3	4	0	60	303.431	5	↓ MOL2 SDF SMILES Flexibase

61360976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-propoxy-N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 6-propoxy-N2-[(4S)-4,5,6,7-tetra…

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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	4.8	-5.74	3	4	0	60	303.431	5	↓ MOL2 SDF SMILES Flexibase

61361045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N2-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 3-methyl-N2-[(4R)-4,5,6,7-tetrah…

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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)	2.92	6.64	-26.86	4	3	1	52	260.386	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	6.38	-6.15	3	3	0	51	259.378	2	↓ MOL2 SDF SMILES Flexibase

61361046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N2-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridine-2,5-diamine 3-methyl-N2-[(4S)-4,5,6,7-tetrah…

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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)	2.92	6.27	-26.35	4	3	1	52	260.386	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.95	-6.23	3	3	0	51	259.378	2	↓ MOL2 SDF SMILES Flexibase

61364067

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.94	7.91	-27.75	2	2	1	26	245.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.47	-5.72	1	2	0	25	244.363	2	↓ MOL2 SDF SMILES Flexibase

61364068

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.94	7.64	-27.45	2	2	1	26	245.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.19	-5.45	1	2	0	25	244.363	2	↓ MOL2 SDF SMILES Flexibase

61364083

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	8.77	-28.45	2	2	1	26	245.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	8.52	-5.49	1	2	0	25	244.363	2	↓ MOL2 SDF SMILES Flexibase

61364084

Analogs

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

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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	8.4	-27.79	2	2	1	26	245.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	8.07	-5.62	1	2	0	25	244.363	2	↓ MOL2 SDF SMILES Flexibase

61364093

Analogs

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Popular Name: 5-nitro-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyridine-3-carbonitrile 5-nitro-2-[[(4R)-4,5,6,7-tetrahy…

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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)	2.70	8.83	-7.06	1	6	0	95	300.343	3	↓ MOL2 SDF SMILES Flexibase

61364094

Analogs

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Popular Name: 5-nitro-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyridine-3-carbonitrile 5-nitro-2-[[(4S)-4,5,6,7-tetrahy…

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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)	2.70	8.4	-7.08	1	6	0	95	300.343	3	↓ MOL2 SDF SMILES Flexibase

61364110

Analogs

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Popular Name: 3-fluoro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 3-fluoro-N-[(4R)-4,5,6,7-tetrahy…

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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)	3.00	7.84	-5.51	1	2	0	25	248.326	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.09	-32.32	2	2	1	26	249.334	2	↓ MOL2 SDF SMILES Flexibase

61364111

Analogs

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Popular Name: 3-fluoro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 3-fluoro-N-[(4S)-4,5,6,7-tetrahy…

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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)	3.00	7.39	-5.58	1	2	0	25	248.326	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	7.71	-31.47	2	2	1	26	249.334	2	↓ MOL2 SDF SMILES Flexibase

61364127

Analogs

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Popular Name: 3-methyl-5-nitro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 3-methyl-5-nitro-N-[(4R)-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)	3.39	9.21	-8.03	1	5	0	71	289.36	3	↓ MOL2 SDF SMILES Flexibase

61364128

Analogs

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Popular Name: 3-methyl-5-nitro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 3-methyl-5-nitro-N-[(4S)-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)	3.39	8.76	-8.01	1	5	0	71	289.36	3	↓ MOL2 SDF SMILES Flexibase

61364140

Analogs

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Popular Name: 5-nitro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 5-nitro-N-[(4R)-4,5,6,7-tetrahyd…

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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)	3.02	7.55	-7.53	1	5	0	71	275.333	3	↓ MOL2 SDF SMILES Flexibase

61364141

Analogs

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Popular Name: 5-nitro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 5-nitro-N-[(4S)-4,5,6,7-tetrahyd…

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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)	3.02	7.28	-7.01	1	5	0	71	275.333	3	↓ MOL2 SDF SMILES Flexibase

61364164

Analogs

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Popular Name: 5-fluoro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 5-fluoro-N-[(4R)-4,5,6,7-tetrahy…

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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	6.92	-5.16	1	2	0	25	248.326	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	7.39	-32.32	2	2	1	26	249.334	2	↓ MOL2 SDF SMILES Flexibase

61364165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 5-fluoro-N-[(4S)-4,5,6,7-tetrahy…

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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	6.64	-4.7	1	2	0	25	248.326	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	7.12	-32.18	2	2	1	26	249.334	2	↓ MOL2 SDF SMILES Flexibase

61364179

Analogs

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Popular Name: 3-bromo-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 3-bromo-N-[(4R)-4,5,6,7-tetrahyd…

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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)	3.65	8.44	-4.88	1	2	0	25	309.232	2	↓ MOL2 SDF SMILES Flexibase

61364181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 3-bromo-N-[(4S)-4,5,6,7-tetrahyd…

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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)	3.65	8	-4.95	1	2	0	25	309.232	2	↓ MOL2 SDF SMILES Flexibase

61364183

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	-29.44	2	2	1	26	245.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.53	-5.6	1	2	0	25	244.363	2	↓ MOL2 SDF SMILES Flexibase

61364184

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	7.72	-29.42	2	2	1	26	245.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.24	-5.25	1	2	0	25	244.363	2	↓ MOL2 SDF SMILES Flexibase

61364186

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)	2.67	8.58	-7.59	1	4	0	51	288.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	8.86	-35.23	2	4	1	52	289.38	4	↓ MOL2 SDF SMILES Flexibase

61364187

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)	2.67	8.3	-7.72	1	4	0	51	288.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	8.59	-33.55	2	4	1	52	289.38	4	↓ MOL2 SDF SMILES Flexibase

61364188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 4-nitro-N-[(4R)-4,5,6,7-tetrahyd…

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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)	2.80	7.58	-6.96	1	5	0	71	275.333	3	↓ MOL2 SDF SMILES Flexibase

61364189

Analogs

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Popular Name: 4-nitro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine 4-nitro-N-[(4S)-4,5,6,7-tetrahyd…

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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)	2.80	7.3	-7.08	1	5	0	71	275.333	3	↓ MOL2 SDF SMILES Flexibase

61364192

Analogs

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Popular Name: N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-6-(trifluoromethyl)pyridin-2-amine N-[(4R)-4,5,6,7-tetrahydrobenzot…

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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	7.88	-6.95	1	2	0	25	298.333	3	↓ MOL2 SDF SMILES Flexibase

61364193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-6-(trifluoromethyl)pyridin-2-amine N-[(4S)-4,5,6,7-tetrahydrobenzot…

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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	7.6	-6.34	1	2	0	25	298.333	3	↓ MOL2 SDF SMILES Flexibase

61364199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine N-[(4R)-4,5,6,7-tetrahydrobenzot…

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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)	2.89	7.33	-30.27	2	2	1	26	231.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.86	-5.5	1	2	0	25	230.336	2	↓ MOL2 SDF SMILES Flexibase

61364200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyridin-2-amine N-[(4S)-4,5,6,7-tetrahydrobenzot…

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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)	2.89	7.06	-30.23	2	2	1	26	231.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	6.58	-5.21	1	2	0	25	230.336	2	↓ MOL2 SDF SMILES Flexibase

61364208

Analogs

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Popular Name: 4,6-dimethyl-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyridine-3-carbonitrile 4,6-dimethyl-2-[[(4R)-4,5,6,7-te…

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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	9.26	-6.67	1	3	0	49	283.4	2	↓ MOL2 SDF SMILES Flexibase

61364209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]pyridine-3-carbonitrile 4,6-dimethyl-2-[[(4S)-4,5,6,7-te…

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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	8.81	-6.81	1	3	0	49	283.4	2	↓ MOL2 SDF SMILES Flexibase

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