ZINC 12

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)	3.19	7.17	-48.23	2	2	1	26	266.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.06	-5.51	1	2	0	21	265.353	5	↓ MOL2 SDF SMILES Flexibase

35016770

Analogs

35016768

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-fluoro-4-methoxy-phenyl)-N-(3-thienylmethyl)ethanamine (1R)-1-(3-fluoro-4-methoxy-pheny…

Find On: PubMed — Wikipedia — Google

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)	3.19	7.17	-48.13	2	2	1	26	266.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.05	-6.29	1	2	0	21	265.353	5	↓ MOL2 SDF SMILES Flexibase

35252784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]methyl]phenol 4-[[[(1R)-1-(2,5-dimethyl-3-thie…

Find On: PubMed — Wikipedia — Google

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)	3.01	6.57	-43.76	3	2	1	37	262.398	4	↓ MOL2 SDF SMILES Flexibase

35252786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]methyl]phenol 4-[[[(1S)-1-(2,5-dimethyl-3-thie…

Find On: PubMed — Wikipedia — Google

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)	3.01	6.61	-44.05	3	2	1	37	262.398	4	↓ MOL2 SDF SMILES Flexibase

35252788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(3,4-difluorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(3,4-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

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)	3.74	9.54	-50.67	2	1	1	17	282.379	4	↓ MOL2 SDF SMILES Flexibase

35252790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(3,4-difluorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(3,4-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

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)	3.74	9.58	-50.85	2	1	1	17	282.379	4	↓ MOL2 SDF SMILES Flexibase

35252791

Analogs

42374013
42374014

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	4.69	11.15	-39.05	2	1	1	17	288.48	4	↓ MOL2 SDF SMILES Flexibase

35252793

Analogs

42374013
42374014

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	4.69	11.11	-38.83	2	1	1	17	288.48	4	↓ MOL2 SDF SMILES Flexibase

35252795

Analogs

21009207

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(4-ethylphenyl)methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	4.40	10.91	-39.7	2	1	1	17	274.453	5	↓ MOL2 SDF SMILES Flexibase

35252796

Analogs

21009207

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(4-ethylphenyl)methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	4.40	10.87	-39.55	2	1	1	17	274.453	5	↓ MOL2 SDF SMILES Flexibase

35252797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(2,6-dichlorophenyl)meth…

Find On: PubMed — Wikipedia — Google

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)	4.75	10.24	-31.62	2	1	1	17	315.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	9.22	-3.86	1	1	0	12	314.281	4	↓ MOL2 SDF SMILES Flexibase

35252799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(2,6-dichlorophenyl)meth…

Find On: PubMed — Wikipedia — Google

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)	4.75	10.28	-31.7	2	1	1	17	315.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	9.13	-3.62	1	1	0	12	314.281	4	↓ MOL2 SDF SMILES Flexibase

35252801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.92	10.45	-43.27	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase

35252803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.92	10.48	-43.57	2	1	1	17	292.493	5	↓ MOL2 SDF SMILES Flexibase

35252804

Analogs

37996857
37996859

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]methyl]-2-ethoxy-phenol 4-[[[(1S)-1-(2,5-dimethyl-3-thie…

Find On: PubMed — Wikipedia — Google

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)	3.20	7.52	-47.08	3	3	1	46	306.451	6	↓ MOL2 SDF SMILES Flexibase

35252805

Analogs

37996857
37996859

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]methyl]-2-ethoxy-phenol 4-[[[(1R)-1-(2,5-dimethyl-3-thie…

Find On: PubMed — Wikipedia — Google

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)	3.20	7.48	-46.85	3	3	1	46	306.451	6	↓ MOL2 SDF SMILES Flexibase

35252807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-(o-tolylmethyl)ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.89	10.07	-38.75	2	1	1	17	260.426	4	↓ MOL2 SDF SMILES Flexibase

35252808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-(o-tolylmethyl)ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.89	10.05	-38.57	2	1	1	17	260.426	4	↓ MOL2 SDF SMILES Flexibase

35252810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-[[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]methyl]-6-methoxy-phenol 2-bromo-4-[[[(1R)-1-(2,5-dimethy…

Find On: PubMed — Wikipedia — Google

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)	3.79	7.19	-49.56	3	3	1	46	371.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.11	-60.92	2	3	0	49	370.312	5	↓ MOL2 SDF SMILES Flexibase

35252811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-[[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]methyl]-6-methoxy-phenol 2-bromo-4-[[[(1S)-1-(2,5-dimethy…

Find On: PubMed — Wikipedia — Google

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)	3.79	7.23	-49.66	3	3	1	46	371.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.15	-60.96	2	3	0	49	370.312	5	↓ MOL2 SDF SMILES Flexibase

35252813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(5-bromo-2-methoxy-phenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(5-bromo-2-methoxy-pheny…

Find On: PubMed — Wikipedia — Google

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)	4.28	9.39	-37.5	2	2	1	26	355.321	5	↓ MOL2 SDF SMILES Flexibase

35252815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(5-bromo-2-methoxy-phenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(5-bromo-2-methoxy-pheny…

Find On: PubMed — Wikipedia — Google

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)	4.28	9.43	-37.86	2	2	1	26	355.321	5	↓ MOL2 SDF SMILES Flexibase

35252817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]methyl]phenol 3-[[[(1R)-1-(2,5-dimethyl-3-thie…

Find On: PubMed — Wikipedia — Google

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)	2.98	6.57	-42.99	3	2	1	37	262.398	4	↓ MOL2 SDF SMILES Flexibase

35252819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]methyl]phenol 3-[[[(1S)-1-(2,5-dimethyl-3-thie…

Find On: PubMed — Wikipedia — Google

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)	2.98	6.61	-43.22	3	2	1	37	262.398	4	↓ MOL2 SDF SMILES Flexibase

35252821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(4-ethoxyphenyl)methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.92	9.7	-42.89	2	2	1	26	290.452	6	↓ MOL2 SDF SMILES Flexibase

35252823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(4-ethoxyphenyl)methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.92	9.66	-42.65	2	2	1	26	290.452	6	↓ MOL2 SDF SMILES Flexibase

35252825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(2-ethoxyphenyl)methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.87	9.76	-35.03	2	2	1	26	290.452	6	↓ MOL2 SDF SMILES Flexibase

35252827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(2-ethoxyphenyl)methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.87	9.72	-34.86	2	2	1	26	290.452	6	↓ MOL2 SDF SMILES Flexibase

35252829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(4-isopropylphenyl)methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	5.00	11.35	-39.5	2	1	1	17	288.48	5	↓ MOL2 SDF SMILES Flexibase

35252830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(4-isopropylphenyl)methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	5.00	11.39	-39.68	2	1	1	17	288.48	5	↓ MOL2 SDF SMILES Flexibase

35252832

Analogs

37996857
37996859

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(3-methoxyphenyl)methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.52	8.72	-40.94	2	2	1	26	276.425	5	↓ MOL2 SDF SMILES Flexibase

35252834

Analogs

37996857
37996859

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(3-methoxyphenyl)methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.52	8.76	-41.06	2	2	1	26	276.425	5	↓ MOL2 SDF SMILES Flexibase

35252836

Analogs

53148182
53149503
53149506

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(3-chlorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(3-chlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

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)	4.14	9.93	-42.92	2	1	1	17	280.844	4	↓ MOL2 SDF SMILES Flexibase

35252837

Analogs

53148182
53149503
53149506

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(3-chlorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(3-chlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

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)	4.14	9.97	-42.98	2	1	1	17	280.844	4	↓ MOL2 SDF SMILES Flexibase

35252839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	4.33	10.49	-40.68	2	1	1	17	314.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	9.84	-5.64	1	1	0	12	313.388	5	↓ MOL2 SDF SMILES Flexibase

35252841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	4.33	10.53	-41.04	2	1	1	17	314.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	9.75	-4.76	1	1	0	12	313.388	5	↓ MOL2 SDF SMILES Flexibase

35252843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(3,4-dichlorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(3,4-dichlorophenyl)meth…

Find On: PubMed — Wikipedia — Google

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)	4.77	10.39	-47.81	2	1	1	17	315.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	9.36	-4.96	1	1	0	12	314.281	4	↓ MOL2 SDF SMILES Flexibase

35252845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(3,4-dichlorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(3,4-dichlorophenyl)meth…

Find On: PubMed — Wikipedia — Google

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)	4.77	10.43	-47.94	2	1	1	17	315.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	9.27	-4.13	1	1	0	12	314.281	4	↓ MOL2 SDF SMILES Flexibase

35252847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(2,4-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

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)	3.74	9.51	-42.6	2	1	1	17	282.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	8.49	-5.65	1	1	0	12	281.371	4	↓ MOL2 SDF SMILES Flexibase

35252849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(2,4-difluorophenyl)meth…

Find On: PubMed — Wikipedia — Google

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)	3.74	9.55	-42.81	2	1	1	17	282.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	8.4	-4.67	1	1	0	12	281.371	4	↓ MOL2 SDF SMILES Flexibase

35252851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	4.38	10.43	-47.61	2	1	1	17	314.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	9.4	-4.59	1	1	0	12	313.388	5	↓ MOL2 SDF SMILES Flexibase

35252852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

Find On: PubMed — Wikipedia — Google

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)	4.38	10.46	-47.82	2	1	1	17	314.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	9.31	-4.09	1	1	0	12	313.388	5	↓ MOL2 SDF SMILES Flexibase

35252854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(2,4-dimethoxyphenyl)met…

Find On: PubMed — Wikipedia — Google

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)	3.53	8.08	-38.2	2	3	1	35	306.451	6	↓ MOL2 SDF SMILES Flexibase

35252856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(2,4-dimethoxyphenyl)met…

Find On: PubMed — Wikipedia — Google

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)	3.53	8.11	-38.44	2	3	1	35	306.451	6	↓ MOL2 SDF SMILES Flexibase

35252857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(2,5-dimethoxyphenyl)met…

Find On: PubMed — Wikipedia — Google

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)	3.53	8.06	-36.17	2	3	1	35	306.451	6	↓ MOL2 SDF SMILES Flexibase

35252859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(2,5-dimethoxyphenyl)met…

Find On: PubMed — Wikipedia — Google

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)	3.53	8.1	-36.48	2	3	1	35	306.451	6	↓ MOL2 SDF SMILES Flexibase

35252860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(2,3-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(2,3-dimethoxyphenyl)met…

Find On: PubMed — Wikipedia — Google

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)	3.31	8.68	-39.02	2	3	1	35	306.451	6	↓ MOL2 SDF SMILES Flexibase

35252862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(2,3-dimethoxyphenyl)met…

Find On: PubMed — Wikipedia — Google

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)	3.31	8.71	-38.98	2	3	1	35	306.451	6	↓ MOL2 SDF SMILES Flexibase

35252864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(3-bromophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1R)-N-[(3-bromophenyl)methyl]-1…

Find On: PubMed — Wikipedia — Google

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)	4.27	10.04	-42.96	2	1	1	17	325.295	4	↓ MOL2 SDF SMILES Flexibase

35252865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(3-bromophenyl)methyl]-1-(2,5-dimethyl-3-thienyl)ethanamine (1S)-N-[(3-bromophenyl)methyl]-1…

Find On: PubMed — Wikipedia — Google

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)	4.27	10.08	-43.08	2	1	1	17	325.295	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14806
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 = 14806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14806&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": "14806"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations