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ZINC Item

Suppliers, Protomers, & Similar Substances

Analogs

525467
525925
2019937
2019938
2115536

Draw Identity 99% 90% 80% 70%

Popular Name: Benaxibine Benaxibine

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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)	-0.19	-4.3	-54.21	4	7	-1	122	268.245	3	↓ MOL2 SDF SMILES Flexibase

Analogs

338236
389665
1638183
2048952
3871709

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-2-methylol-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c (2S,3R,4S,4aR,10bR)-3,4,8,10-tet…

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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)	-0.90	-7.1	-12.49	5	9	0	146	328.273	2	↓ MOL2 SDF SMILES Flexibase

49627520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[2-[[(2S)-tetrahydropyran-…

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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)	2.52	8.44	-49.44	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[2-[[(2R)-tetrahydropyran-…

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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)	2.52	8.44	-49.44	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627522

Analogs

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Popular Name: (E)-3-[4-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[4-[[(2S)-tetrahydropyran-…

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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)	2.74	8.36	-51.51	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[4-[[(2R)-tetrahydropyran-…

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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)	2.74	8.36	-51.06	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627524

Analogs

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Popular Name: (E)-3-[3-fluoro-4-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[[(2S)-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)	2.84	8.57	-48.1	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[[(2R)-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)	2.84	8.57	-48.11	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[3-[[(2S)-tetrahydropyran-…

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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	8.35	-52.84	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[3-[[(2R)-tetrahydropyran-…

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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	8.35	-51.25	0	4	-1	59	275.324	6	↓ MOL2 SDF SMILES Flexibase

49627530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[[(2S)-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)	2.65	8.51	-46.95	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[[(2R)-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)	2.65	8.51	-46.96	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-[[(2S)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[[(2S)-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)	2.65	8.39	-54.98	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-[[(2R)-tetrahydropyran-2-yl]methoxymethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[[(2R)-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)	2.65	8.39	-52.51	0	4	-1	59	293.314	6	↓ MOL2 SDF SMILES Flexibase

49627537

Analogs

8101064
8101065
8101066

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Popular Name: TE-031 TE-031

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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)	2.90	6.78	-48.92	5	14	1	184	748.972	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	4.35	-16.56	4	14	0	183	747.964	8	↓ MOL2 SDF SMILES Flexibase

49627542

Analogs

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Popular Name: TE-031 TE-031

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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)	2.90	6.05	-46.97	5	14	1	184	748.972	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	3.64	-17.46	4	14	0	183	747.964	8	↓ MOL2 SDF SMILES Flexibase

39763846

Analogs

2832498
2813526

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-phenyltetrahydropyran-4-yl)methyl]-2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide N-[(4-phenyltetrahydropyran-4-yl…

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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)	3.76	10.5	-17.82	1	5	0	60	444.453	7	↓ MOL2 SDF SMILES Flexibase

39763907

Analogs

613070

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-cyano-2-methyl-indol-1-yl)-N-[(4-phenyltetrahydropyran-4-yl)methyl]acetamide 2-(3-cyano-2-methyl-indol-1-yl)-…

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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	10.66	-16.86	1	5	0	67	387.483	5	↓ MOL2 SDF SMILES Flexibase

49627759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-(2-tetrahydropyran-4-yloxyethoxy)phenyl]prop-2-enoic (E)-3-[3-(2-tetrahydropyran-4-yl…

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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)	2.21	7.09	-52.83	0	5	-1	68	291.323	7	↓ MOL2 SDF SMILES Flexibase

49627760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(2-tetrahydropyran-4-yloxyethoxy)phenyl]prop-2-enoic (E)-3-[4-(2-tetrahydropyran-4-yl…

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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)	2.23	7.1	-51.8	0	5	-1	68	291.323	7	↓ MOL2 SDF SMILES Flexibase

49627761

Analogs

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Popular Name: (E)-3-[2-(tetrahydropyran-4-yloxymethyl)phenyl]prop-2-enoic (E)-3-[2-(tetrahydropyran-4-ylox…

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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)	2.01	7.42	-48.15	0	4	-1	59	261.297	5	↓ MOL2 SDF SMILES Flexibase

49627762

Analogs

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Popular Name: (E)-3-[4-(tetrahydropyran-4-yloxymethyl)phenyl]prop-2-enoic (E)-3-[4-(tetrahydropyran-4-ylox…

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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)	2.24	7.33	-50.59	0	4	-1	59	261.297	5	↓ MOL2 SDF SMILES Flexibase

49627763

Analogs

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Popular Name: (E)-3-[4-methoxy-3-(tetrahydropyran-4-yloxymethyl)phenyl]prop-2-enoic (E)-3-[4-methoxy-3-(tetrahydropy…

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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	6.87	-52.31	0	5	-1	68	291.323	6	↓ MOL2 SDF SMILES Flexibase

49627764

Analogs

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Popular Name: (E)-3-[2-methoxy-5-(tetrahydropyran-4-yloxymethyl)phenyl]prop-2-enoic (E)-3-[2-methoxy-5-(tetrahydropy…

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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)	2.04	6.68	-56.97	0	5	-1	68	291.323	6	↓ MOL2 SDF SMILES Flexibase

49627765

Analogs

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Popular Name: (E)-3-[3-fluoro-4-(tetrahydropyran-4-yloxymethyl)phenyl]prop-2-enoic (E)-3-[3-fluoro-4-(tetrahydropyr…

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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	7.55	-47.46	0	4	-1	59	279.287	5	↓ MOL2 SDF SMILES Flexibase

49627766

Analogs

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Popular Name: (E)-3-[3-(tetrahydropyran-4-yloxymethyl)phenyl]prop-2-enoic (E)-3-[3-(tetrahydropyran-4-ylox…

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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)	2.21	7.32	-51.39	0	4	-1	59	261.297	5	↓ MOL2 SDF SMILES Flexibase

49627767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-(tetrahydropyran-4-yloxymethyl)phenyl]prop-2-enoic (E)-3-[5-fluoro-2-(tetrahydropyr…

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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)	2.15	7.49	-45.94	0	4	-1	59	279.287	5	↓ MOL2 SDF SMILES Flexibase

49627768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-(tetrahydropyran-4-yloxymethyl)phenyl]prop-2-enoic (E)-3-[2-fluoro-5-(tetrahydropyr…

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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)	2.15	7.36	-53.41	0	4	-1	59	279.287	5	↓ MOL2 SDF SMILES Flexibase

5781539

Analogs

16041025
16041026
1231716
487720

Draw Identity 99% 90% 80% 70%

Popular Name: LS-71598 LS-71598

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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)	0.12	-9.21	-7.53	4	6	0	99	270.281	3	↓ MOL2 SDF SMILES Flexibase

49628525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-tetrahydropyran-4-yl-pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-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)	-0.18	0.94	-11.94	2	5	0	71	260.293	2	↓ MOL2 SDF SMILES Flexibase

49628526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-tetrahydropyran-4-yl-pyridine-3-carboxamide 5-(4-hydroxybut-1-ynyl)-N-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)	0.09	1.71	-10.45	2	5	0	71	274.32	3	↓ MOL2 SDF SMILES Flexibase

49628527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-tetrahydropyran-4-yl-pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-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)	-0.41	2.37	-10.78	1	5	0	63	274.32	2	↓ MOL2 SDF SMILES Flexibase

49628528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-methyl-N-tetrahydropyran-4-yl-pyridine-3-carboxamide 5-(4-hydroxybut-1-ynyl)-N-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)	-0.14	3.14	-9.53	1	5	0	63	288.347	3	↓ MOL2 SDF SMILES Flexibase

61698931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[[(2S)-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)	3.60	7.13	-45.28	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.96	-5.12	1	3	0	30	283.799	5	↓ MOL2 SDF SMILES Flexibase

61698932

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[[(2S)-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)	3.60	7.14	-44.94	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.96	-5.92	1	3	0	30	283.799	5	↓ MOL2 SDF SMILES Flexibase

61698933

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[[(2R)-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)	3.60	7.13	-44.94	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.96	-5.05	1	3	0	30	283.799	5	↓ MOL2 SDF SMILES Flexibase

61698934

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[[(2R)-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)	3.60	7.14	-45.28	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.96	-5.8	1	3	0	30	283.799	5	↓ MOL2 SDF SMILES Flexibase

61698935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[[(2S)-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)	3.97	7.98	-43.82	2	3	1	35	298.834	6	↓ MOL2 SDF SMILES Flexibase

61698936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[[(2S)-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)	3.97	7.97	-43.5	2	3	1	35	298.834	6	↓ MOL2 SDF SMILES Flexibase

61698937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[[(2R)-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)	3.97	7.98	-43.5	2	3	1	35	298.834	6	↓ MOL2 SDF SMILES Flexibase

61698938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[[(2R)-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)	3.97	7.97	-43.81	2	3	1	35	298.834	6	↓ MOL2 SDF SMILES Flexibase

61698939

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-[[(2S)-tet…

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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)	4.48	8.74	-44.68	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

61698940

Analogs

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Popular Name: N-[(1R)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-[[(2S)-tet…

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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)	4.48	8.73	-44.38	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

61698941

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-[[(2R)-tet…

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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)	4.48	8.74	-44.37	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

61698942

Analogs

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Popular Name: N-[(1R)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-[[(2R)-tet…

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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)	4.48	8.73	-44.68	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

61698943

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1S)-1-[3-chloro-4-[[(2S)-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)	1.34	5.35	-50.88	3	3	1	46	270.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.03	-6.21	2	3	0	44	269.772	4	↓ MOL2 SDF SMILES Flexibase

61698944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1R)-1-[3-chloro-4-[[(2S)-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)	1.34	5.36	-50.51	3	3	1	46	270.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.06	-5.27	2	3	0	44	269.772	4	↓ MOL2 SDF SMILES Flexibase

61698945

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1S)-1-[3-chloro-4-[[(2R)-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)	1.34	5.35	-50.54	3	3	1	46	270.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.03	-6.3	2	3	0	44	269.772	4	↓ MOL2 SDF SMILES Flexibase

61698946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1R)-1-[3-chloro-4-[[(2R)-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)	1.34	5.36	-50.85	3	3	1	46	270.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.06	-5.31	2	3	0	44	269.772	4	↓ MOL2 SDF SMILES Flexibase

61698947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[[(2S)-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)	3.73	7.25	-45.2	2	3	1	35	329.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	6.07	-4.91	1	3	0	30	328.25	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 58 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=58&filter.purchasability=annotated

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<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', {
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