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)	2.76	9.15	-39.62	1	3	1	19	291.39	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	7.19	-6.05	0	3	0	17	290.382	8	↓ MOL2 SDF SMILES Flexibase

35499854

Analogs

35841261

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Popular Name: N-[(2-fluorophenyl)methyl]-3-methoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine N-[(2-fluorophenyl)methyl]-3-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)	2.73	10.07	-37.72	1	3	1	19	291.39	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.9	-6.26	0	3	0	17	290.382	8	↓ MOL2 SDF SMILES Flexibase

52926076

Analogs

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Popular Name: 1-(1-methylpyrrol-2-yl)-N-[(3-nitrophenyl)methyl]methanamine 1-(1-methylpyrrol-2-yl)-N-[(3-ni…

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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)	2.05	7.02	-9.44	1	5	0	63	245.282	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	8.38	-56.78	2	5	1	67	246.29	5	↓ MOL2 SDF SMILES Flexibase

52926225

Analogs

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Popular Name: 1-(3-nitrophenyl)-N-(1H-pyrrol-2-ylmethyl)methanamine 1-(3-nitrophenyl)-N-(1H-pyrrol-2…

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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)	1.98	5.38	-9.29	2	5	0	74	231.255	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.75	-56.79	3	5	1	78	232.263	5	↓ MOL2 SDF SMILES Flexibase

36098111

Analogs

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Popular Name: (2R)-1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-isopropoxy-propan-2-ol (2R)-1-[benzyl-[(1-methylpyrrol-…

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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)	2.44	8.78	-41.69	2	4	1	39	317.453	9	↓ MOL2 SDF SMILES Flexibase

36098113

Analogs

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Popular Name: (2S)-1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-isopropoxy-propan-2-ol (2S)-1-[benzyl-[(1-methylpyrrol-…

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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)	2.44	9.89	-40.51	2	4	1	39	317.453	9	↓ MOL2 SDF SMILES Flexibase

36098115

Analogs

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Popular Name: (2R)-1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-isobutoxy-propan-2-ol (2R)-1-[benzyl-[(1-methylpyrrol-…

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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)	2.82	9.54	-41.57	2	4	1	39	331.48	10	↓ MOL2 SDF SMILES Flexibase

36098116

Analogs

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Popular Name: (2S)-1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-isobutoxy-propan-2-ol (2S)-1-[benzyl-[(1-methylpyrrol-…

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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)	2.82	10.64	-40.22	2	4	1	39	331.48	10	↓ MOL2 SDF SMILES Flexibase

36098118

Analogs

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Popular Name: (2R)-1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-tert-butoxy-propan-2-ol (2R)-1-[benzyl-[(1-methylpyrrol-…

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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	9.18	-41.68	2	4	1	39	331.48	9	↓ MOL2 SDF SMILES Flexibase

36098120

Analogs

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Popular Name: (2S)-1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-tert-butoxy-propan-2-ol (2S)-1-[benzyl-[(1-methylpyrrol-…

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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	10.27	-40.31	2	4	1	39	331.48	9	↓ MOL2 SDF SMILES Flexibase

36099067

Analogs

35841261

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Popular Name: (2R)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-isopropoxy-propan-2-ol (2R)-1-[(4-fluorophenyl)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)	2.60	7.92	-40.83	2	4	1	39	335.443	9	↓ MOL2 SDF SMILES Flexibase

36099069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-isopropoxy-propan-2-ol (2S)-1-[(4-fluorophenyl)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)	2.60	9.96	-46.7	2	4	1	39	335.443	9	↓ MOL2 SDF SMILES Flexibase

36099071

Analogs

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Popular Name: (2S)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]pentan-2-ol (2S)-1-[(4-fluorophenyl)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)	3.32	9.44	-45.99	2	3	1	30	305.417	8	↓ MOL2 SDF SMILES Flexibase

36099073

Analogs

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Popular Name: (2R)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]pentan-2-ol (2R)-1-[(4-fluorophenyl)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)	3.32	10.61	-43.92	2	3	1	30	305.417	8	↓ MOL2 SDF SMILES Flexibase

36099075

Analogs

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Popular Name: (2R)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-isobutoxy-propan-2-ol (2R)-1-[(4-fluorophenyl)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)	2.99	8.64	-40.87	2	4	1	39	349.47	10	↓ MOL2 SDF SMILES Flexibase

36099077

Analogs

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Popular Name: (2S)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-isobutoxy-propan-2-ol (2S)-1-[(4-fluorophenyl)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)	2.99	10.71	-46.36	2	4	1	39	349.47	10	↓ MOL2 SDF SMILES Flexibase

36099087

Analogs

35841261

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Popular Name: (2S)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol (2S)-1-[(4-fluorophenyl)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)	2.76	8.47	-43.8	2	3	1	30	291.39	7	↓ MOL2 SDF SMILES Flexibase

36099089

Analogs

35841261

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Popular Name: (2R)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]butan-2-ol (2R)-1-[(4-fluorophenyl)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)	2.76	8.72	-40.13	2	3	1	30	291.39	7	↓ MOL2 SDF SMILES Flexibase

36099091

Analogs

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Popular Name: (2R)-1-tert-butoxy-3-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2R)-1-tert-butoxy-3-[(4-fluorop…

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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)	3.05	8.31	-40.75	2	4	1	39	349.47	9	↓ MOL2 SDF SMILES Flexibase

36099093

Analogs

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Popular Name: (2S)-1-tert-butoxy-3-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2S)-1-tert-butoxy-3-[(4-fluorop…

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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)	3.05	10.34	-46.51	2	4	1	39	349.47	9	↓ MOL2 SDF SMILES Flexibase

36099095

Analogs

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Popular Name: (2S)-1-allyloxy-3-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2S)-1-allyloxy-3-[(4-fluorophen…

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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)	2.51	8.95	-50.32	2	4	1	39	333.427	10	↓ MOL2 SDF SMILES Flexibase

36099097

Analogs

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Popular Name: (2R)-1-allyloxy-3-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2R)-1-allyloxy-3-[(4-fluorophen…

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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)	2.51	7.66	-41.61	2	4	1	39	333.427	10	↓ MOL2 SDF SMILES Flexibase

36099103

Analogs

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Popular Name: [(2R)-3-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-hydroxy-propyl] [(2R)-3-[(4-fluorophenyl)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)	2.87	9.61	-44.14	2	5	1	56	363.453	11	↓ MOL2 SDF SMILES Flexibase

36099105

Analogs

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Popular Name: [(2S)-3-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-hydroxy-propyl] [(2S)-3-[(4-fluorophenyl)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)	2.87	10.69	-50.74	2	5	1	56	363.453	11	↓ MOL2 SDF SMILES Flexibase

36099107

Analogs

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Popular Name: (2S)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxy-propan-2-ol (2S)-1-[(4-fluorophenyl)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)	2.03	8.92	-53.24	2	4	1	39	331.411	9	↓ MOL2 SDF SMILES Flexibase

36099109

Analogs

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Popular Name: (2R)-1-[(4-fluorophenyl)methyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-prop-2-ynoxy-propan-2-ol (2R)-1-[(4-fluorophenyl)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)	2.03	7.62	-44.21	2	4	1	39	331.411	9	↓ MOL2 SDF SMILES Flexibase

20358848

Analogs

53155558

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Popular Name: N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrol-2-yl)methanamine N-[(4-chlorophenyl)methyl]-1-(1-…

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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	8.25	-48.31	2	2	1	22	235.738	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	6.81	-4.64	1	2	0	17	234.73	4	↓ MOL2 SDF SMILES Flexibase

20359246

Analogs

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Popular Name: 4-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide 4-[[(1-methylpyrrol-2-yl)methyla…

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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)	0.81	2.59	-58.95	4	5	1	82	280.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	1.15	-14.42	3	5	0	77	279.365	5	↓ MOL2 SDF SMILES Flexibase

20359868

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-1-(1-methylpyrrol-2-yl)methanamine N-[(2-methoxyphenyl)methyl]-1-(1…

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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)	2.13	7.17	-38.48	2	3	1	31	231.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.67	-5.69	1	3	0	26	230.311	5	↓ MOL2 SDF SMILES Flexibase

20360297

Analogs

35841261
53155558

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Popular Name: N-[(2-fluorophenyl)methyl]-1-(1-methylpyrrol-2-yl)methanamine N-[(2-fluorophenyl)methyl]-1-(1-…

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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	7.79	-40.07	2	2	1	22	219.283	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.34	-5.68	1	2	0	17	218.275	4	↓ MOL2 SDF SMILES Flexibase

20360299

Analogs

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Popular Name: 1-(1-methylpyrrol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine 1-(1-methylpyrrol-2-yl)-N-[[3-(t…

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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)	2.99	8.72	-48.97	2	2	1	22	269.29	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.29	-5.67	1	2	0	17	268.282	5	↓ MOL2 SDF SMILES Flexibase

20360368

Analogs

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Popular Name: (1R)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (1R)-1-(2,4-dichlorophenyl)-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)	3.96	9.49	-44.76	2	2	1	22	284.21	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	8.33	-5.13	1	2	0	17	283.202	4	↓ MOL2 SDF SMILES Flexibase

20360370

Analogs

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Popular Name: (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (1S)-1-(2,4-dichlorophenyl)-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)	3.96	9.48	-44.07	2	2	1	22	284.21	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	8.19	-4.14	1	2	0	17	283.202	4	↓ MOL2 SDF SMILES Flexibase

20360444

Analogs

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Popular Name: (1R)-1-(2-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (1R)-1-(2-methoxyphenyl)-N-[(1-m…

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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)	2.69	7.94	-39.45	2	3	1	31	245.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.77	-6.52	1	3	0	26	244.338	5	↓ MOL2 SDF SMILES Flexibase

20360445

Analogs

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Popular Name: (1S)-1-(2-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (1S)-1-(2-methoxyphenyl)-N-[(1-m…

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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)	2.69	7.96	-38.78	2	3	1	31	245.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.67	-5.67	1	3	0	26	244.338	5	↓ MOL2 SDF SMILES Flexibase

20360473

Analogs

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Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-1-(1-methylpyrrol-2-yl)methanamine N-[[4-(difluoromethoxy)phenyl]me…

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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)	2.73	7.31	-48.7	2	3	1	31	267.299	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.88	-7.63	1	3	0	26	266.291	6	↓ MOL2 SDF SMILES Flexibase

20360533

Analogs

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Popular Name: N,N-dimethyl-4-[[(1-methylpyrrol-2-yl)methylamino]methyl]aniline N,N-dimethyl-4-[[(1-methylpyrrol…

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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	8.22	-42.86	2	3	1	25	244.362	5	↓ MOL2 SDF SMILES Flexibase

20360535

Analogs

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Popular Name: 1-(1-methylpyrrol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine 1-(1-methylpyrrol-2-yl)-N-[(3,4,…

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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)	1.75	6.88	-55.71	2	5	1	49	291.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	5.45	-10.37	1	5	0	45	290.363	7	↓ MOL2 SDF SMILES Flexibase

20360540

Analogs

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Popular Name: (1S)-1-(4-ethylphenyl)-2-methyl-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine (1S)-1-(4-ethylphenyl)-2-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)	4.34	10.97	-39.9	2	2	1	22	271.428	6	↓ MOL2 SDF SMILES Flexibase

20360541

Analogs

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Popular Name: (1R)-1-(4-ethylphenyl)-2-methyl-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine (1R)-1-(4-ethylphenyl)-2-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)	4.34	10.99	-39.94	2	2	1	22	271.428	6	↓ MOL2 SDF SMILES Flexibase

20360557

Analogs

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Popular Name: (1S)-N',N'-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1-phenyl-ethane-1,2-diamine (1S)-N',N'-dimethyl-N-[(1-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)	2.33	8.63	-38.43	2	3	1	21	258.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	9.89	-125.23	3	3	2	26	259.397	6	↓ MOL2 SDF SMILES Flexibase

20360558

Analogs

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Popular Name: (1R)-N',N'-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1-phenyl-ethane-1,2-diamine (1R)-N',N'-dimethyl-N-[(1-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)	2.33	8.58	-39.81	2	3	1	21	258.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	9.86	-123.6	3	3	2	26	259.397	6	↓ MOL2 SDF SMILES Flexibase

20360560

Analogs

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Popular Name: N-ethyl-N-[[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]methyl]ethanamine N-ethyl-N-[[4-[[(1-methylpyrrol-…

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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	10.84	-90.43	3	3	2	26	287.451	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	9.42	-36.73	2	3	1	21	286.443	8	↓ MOL2 SDF SMILES Flexibase

20360562

Analogs

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Popular Name: N-[[2-(dimethylaminomethyl)phenyl]methyl]-1-(1-methylpyrrol-2-yl)methanamine N-[[2-(dimethylaminomethyl)pheny…

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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)	1.87	9.81	-119.66	3	3	2	26	259.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	8.55	-38.84	2	3	1	21	258.389	6	↓ MOL2 SDF SMILES Flexibase

20360563

Analogs

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Popular Name: N-ethyl-N-[[2-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]methyl]ethanamine N-ethyl-N-[[2-[[(1-methylpyrrol-…

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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)	2.62	11.07	-113.54	3	3	2	26	287.451	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	9.64	-40.36	2	3	1	21	286.443	8	↓ MOL2 SDF SMILES Flexibase

59514567

Analogs

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Popular Name: 1-(1H-pyrrol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine 1-(1H-pyrrol-2-yl)-N-[[4-(triflu…

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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	7.04	-50.54	3	2	1	32	255.263	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	5.67	-5.01	2	2	0	28	254.255	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

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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', {
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