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ZINC Item

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35498617

Analogs

35498619

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxy-propyl] [(2R)-3-[benzyl-[[1-[(4-fluoroph…

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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)	4.47	13.6	-50.48	2	5	1	56	439.551	13	↓ MOL2 SDF SMILES Flexibase

35498619

Analogs

35498617

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxy-propyl] [(2S)-3-[benzyl-[[1-[(4-fluoroph…

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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)	4.47	13.57	-46.95	2	5	1	56	439.551	13	↓ MOL2 SDF SMILES Flexibase

35498809

Analogs

35498811
4376829
4376831

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methyl-butan-2-ol (2S)-1-[benzyl-[[1-[(2-fluorophe…

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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)	4.55	13.85	-47.79	2	3	1	30	381.515	9	↓ MOL2 SDF SMILES Flexibase

35498811

Analogs

35498809
4376829
4376831

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methyl-butan-2-ol (2R)-1-[benzyl-[[1-[(2-fluorophe…

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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)	4.55	12.46	-46.88	2	3	1	30	381.515	9	↓ MOL2 SDF SMILES Flexibase

35498818

Analogs

35498820

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxy-propyl] [(2R)-3-[benzyl-[[1-[(2-fluoroph…

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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)	4.42	13.54	-52.4	2	5	1	56	439.551	13	↓ MOL2 SDF SMILES Flexibase

35498820

Analogs

35498818

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxy-propyl] [(2S)-3-[benzyl-[[1-[(2-fluoroph…

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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)	4.42	14.31	-42.5	2	5	1	56	439.551	13	↓ MOL2 SDF SMILES Flexibase

35499499

Analogs

4977904

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-[(4-methoxyphenyl)methyl]ethanamine N-[(1-benzylpyrrol-2-yl)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)	4.00	11.98	-39.68	1	4	1	28	365.497	10	↓ MOL2 SDF SMILES Flexibase

35499503

Analogs

35841125
4357831

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-benzylpyrrol-2-yl)methyl]-N-[(3-methoxyphenyl)methyl]-3-methyl-butan-1-amine N-[(1-benzylpyrrol-2-yl)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)	5.64	14.83	-42.43	1	3	1	19	377.552	10	↓ MOL2 SDF SMILES Flexibase

35499512

Analogs

35521054

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-propan-1-amine N-benzyl-N-[[1-[(4-fluorophenyl)…

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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)	5.24	15.1	-43.96	1	2	1	9	351.489	8	↓ MOL2 SDF SMILES Flexibase

35499516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-propan-1-amin N-[[1-[(4-fluorophenyl)methyl]py…

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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)	5.30	14.4	-47.36	1	3	1	19	381.515	9	↓ MOL2 SDF SMILES Flexibase

35499518

Analogs

4379267

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-propan-1-amine N-[(3-fluorophenyl)methyl]-N-[[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)	5.38	14.95	-44.46	1	2	1	9	369.479	8	↓ MOL2 SDF SMILES Flexibase

35499520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-propan-1-amin N-[[1-[(4-fluorophenyl)methyl]py…

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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)	5.28	14.39	-45.84	1	3	1	19	381.515	9	↓ MOL2 SDF SMILES Flexibase

35499522

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.03	15.87	-36.03	1	4	1	36	409.525	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	14.28	-6.34	0	4	0	34	408.517	10	↓ MOL2 SDF SMILES Flexibase

35499532

Analogs

35499534

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-butan-2- (2R)-N-[[1-[(4-fluorophenyl)meth…

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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)	5.63	14.28	-42.93	1	3	1	19	395.542	9	↓ MOL2 SDF SMILES Flexibase

35499534

Analogs

35499532

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-butan-2- (2S)-N-[[1-[(4-fluorophenyl)meth…

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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)	5.63	14.26	-44.9	1	3	1	19	395.542	9	↓ MOL2 SDF SMILES Flexibase

35499536

Analogs

35499538

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-(o-tolylmethyl)butan-2-amine (2S)-N-[[1-[(4-fluorophenyl)meth…

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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)	5.97	15.86	-34.8	1	2	1	9	379.543	8	↓ MOL2 SDF SMILES Flexibase

35499538

Analogs

35499536

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-(o-tolylmethyl)butan-2-amine (2R)-N-[[1-[(4-fluorophenyl)meth…

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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)	5.97	15.87	-37.74	1	2	1	9	379.543	8	↓ MOL2 SDF SMILES Flexibase

35499540

Analogs

35841017

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-(p-tolylmethyl)propan-1-amine N-[[1-[(4-fluorophenyl)methyl]py…

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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)	4.82	14.07	-46.05	1	3	1	19	381.515	10	↓ MOL2 SDF SMILES Flexibase

35499543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-[(4-methoxyphenyl)methyl]propan-1-amin N-[[1-[(4-fluorophenyl)methyl]py…

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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)	4.43	12.66	-49.2	1	4	1	28	397.514	11	↓ MOL2 SDF SMILES Flexibase

35499551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-propan-1-amin N-[[1-[(2-fluorophenyl)methyl]py…

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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)	5.23	14.39	-45.68	1	3	1	19	381.515	9	↓ MOL2 SDF SMILES Flexibase

35499553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-isobutyl-amino]methyl]benzonitrile 3-[[[1-[(2-fluorophenyl)methyl]p…

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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)	4.93	15.47	-56.56	1	3	1	33	376.499	8	↓ MOL2 SDF SMILES Flexibase

35499556

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.98	15.79	-36.14	1	4	1	36	409.525	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	14.38	-6.79	0	4	0	34	408.517	10	↓ MOL2 SDF SMILES Flexibase

35499578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]-3-methyl-butan-1-amine N-[[1-[(2-fluorophenyl)methyl]py…

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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)	5.76	14.82	-46.53	1	3	1	19	395.542	10	↓ MOL2 SDF SMILES Flexibase

35499582

Analogs

4903528

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-(p-tolylmethyl)propan-1-amine N-[[1-[(2-fluorophenyl)methyl]py…

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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)	4.78	14	-45.72	1	3	1	19	381.515	10	↓ MOL2 SDF SMILES Flexibase

35499593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine N-[(3-fluorophenyl)methyl]-N-[[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)	4.86	14.4	-45.45	1	2	1	9	353.436	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	12.31	-7.3	0	2	0	8	352.428	8	↓ MOL2 SDF SMILES Flexibase

35499600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[isobutyl-[[1-(p-tolylmethyl)pyrrol-2-yl]methyl]amino]methyl]benzonitrile 3-[[isobutyl-[[1-(p-tolylmethyl)…

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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)	5.26	16.08	-51.71	1	3	1	33	372.536	8	↓ MOL2 SDF SMILES Flexibase

35499604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[1-(p-tolylmethyl)pyrrol-2-yl]methyl]ethanamine N-benzyl-N-[[1-(p-tolylmethyl)py…

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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)	4.78	14.19	-39.22	1	2	1	9	319.472	7	↓ MOL2 SDF SMILES Flexibase

35499624

Analogs

5097214
4905161

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-[[1-(p-tolylmethyl)pyrrol-2-yl]methyl]propan-1-amine 3-methoxy-N-[(3-methoxyphenyl)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)	4.69	13.27	-43.51	1	4	1	28	393.551	11	↓ MOL2 SDF SMILES Flexibase

35499628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(p-tolylmethyl)-N-[[1-(p-tolylmethyl)pyrrol-2-yl]methyl]prop-2-en-1-amine N-(p-tolylmethyl)-N-[[1-(p-tolyl…

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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)	5.50	15.37	-38.56	1	2	1	9	345.51	8	↓ MOL2 SDF SMILES Flexibase

35499630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-[[1-(p-tolylmethyl)pyrrol-2-yl]methyl]prop-2-en-1-amine N-[(3-fluorophenyl)methyl]-N-[[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)	5.19	15.05	-41.63	1	2	1	9	349.473	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	13.58	-6.32	0	2	0	8	348.465	8	↓ MOL2 SDF SMILES Flexibase

35499660

Analogs

35499662

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Popular Name: (2S)-N-[(4-methoxyphenyl)methyl]-3-methyl-N-[[1-(o-tolylmethyl)pyrrol-2-yl]methyl]butan-2-amine (2S)-N-[(4-methoxyphenyl)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)	5.87	14.88	-37.23	1	3	1	19	391.579	9	↓ MOL2 SDF SMILES Flexibase

35499662

Analogs

35499660

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-N-[[1-(o-tolylmethyl)pyrrol-2-yl]methyl]butan-2-amine (2R)-N-[(4-methoxyphenyl)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)	5.87	14.95	-38.66	1	3	1	19	391.579	9	↓ MOL2 SDF SMILES Flexibase

35499669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine N-benzyl-N-[[1-[(3-fluorophenyl)…

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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)	4.74	14.36	-41.56	1	2	1	9	335.446	8	↓ MOL2 SDF SMILES Flexibase

35499700

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)	5.43	15.81	-37.37	1	5	1	45	435.588	12	↓ MOL2 SDF SMILES Flexibase

35499707

Analogs

35499709

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Popular Name: (2R)-N-[(3-methoxyphenyl)methyl]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-butan-2 (2R)-N-[(3-methoxyphenyl)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)	5.47	14.15	-40.44	1	4	1	28	407.578	10	↓ MOL2 SDF SMILES Flexibase

35499709

Analogs

35499707

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Popular Name: (2S)-N-[(3-methoxyphenyl)methyl]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-butan-2 (2S)-N-[(3-methoxyphenyl)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)	5.47	12.48	-34.28	1	4	1	28	407.578	10	↓ MOL2 SDF SMILES Flexibase

35499719

Analogs

5097214
4905161

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine N-benzyl-3-methoxy-N-[[1-[(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)	4.24	12.4	-41.06	1	4	1	28	379.524	11	↓ MOL2 SDF SMILES Flexibase

35499721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]propan-1-amin N-[(3-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)	4.38	12.47	-44.65	1	4	1	28	397.514	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.38	11.93	-7.31	0	4	0	27	396.506	11	↓ MOL2 SDF SMILES Flexibase

35499733

Analogs

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Popular Name: N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine N-benzyl-2-methyl-N-[[1-[[3-(tri…

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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)	5.95	15.82	-42.07	1	2	1	9	401.496	9	↓ MOL2 SDF SMILES Flexibase

35499769

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]but N-[(4-methoxyphenyl)methyl]-3-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)	6.54	15.7	-48.01	1	3	1	19	445.549	11	↓ MOL2 SDF SMILES Flexibase

35499784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1- N-[(4-methoxyphenyl)methyl]-N-[[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.53	14.62	-45.58	1	3	1	19	415.479	10	↓ MOL2 SDF SMILES Flexibase

35499824

Analogs

4733081

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Popular Name: N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2-fluorophenyl)methyl]-3-methoxy-propan-1-amine N-[(1-benzylpyrrol-2-yl)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)	4.33	12.8	-36.77	1	3	1	19	367.488	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	12.44	-5.65	0	3	0	17	366.48	10	↓ MOL2 SDF SMILES Flexibase

35499826

Analogs

35843749
35843754

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Popular Name: N-[(2-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-propan-1-amine N-[(2-fluorophenyl)methyl]-N-[[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)	5.36	15.28	-38.97	1	2	1	9	369.479	8	↓ MOL2 SDF SMILES Flexibase

35499830

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-propan-1-amin N-[(2-fluorophenyl)methyl]-N-[[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)	4.49	12.88	-41.08	1	3	1	19	385.478	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	12.51	-6.35	0	3	0	17	384.47	10	↓ MOL2 SDF SMILES Flexibase

35499832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-propan-1-amin N-[(2-fluorophenyl)methyl]-N-[[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)	4.44	13.74	-43.02	1	3	1	19	385.478	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.44	11.55	-8.56	0	3	0	17	384.47	10	↓ MOL2 SDF SMILES Flexibase

35499837

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-propan-1-amin N-[(2-fluorophenyl)methyl]-N-[[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)	5.23	14.02	-36.63	1	3	1	19	381.515	9	↓ MOL2 SDF SMILES Flexibase

35499842

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop N-[(2-fluorophenyl)methyl]-2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.07	15.74	-39.04	1	2	1	9	419.486	9	↓ MOL2 SDF SMILES Flexibase

35499848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-3-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]pro 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)	5.20	14.76	-44.78	1	3	1	19	435.485	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	13.46	-6.39	0	3	0	17	434.477	11	↓ MOL2 SDF SMILES Flexibase

4890501

Analogs

15830926
15830938
15830949

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide N-benzyl-2-methyl-N-[[1-[[3-(tri…

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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)	5.27	14.84	-12.4	0	3	0	25	414.471	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17742
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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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">
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