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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

20615779

Analogs

36622705

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chloropyrazol-1-yl)methyl]-N,N-diisobutyl-furan-2-carboxamide 5-[(4-chloropyrazol-1-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)	3.77	9.78	-11.46	0	5	0	51	337.851	7	↓ MOL2 SDF SMILES Flexibase

36971781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-hydroxy-2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]butanoic (2S,3S)-3-hydroxy-2-[[5-(pyrazol…

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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)	-1.82	2.08	-63.31	2	8	-1	120	292.271	6	↓ MOL2 SDF SMILES Flexibase

36971783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-hydroxy-2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]butanoic (2S,3R)-3-hydroxy-2-[[5-(pyrazol…

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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)	-1.82	2.2	-61.97	2	8	-1	120	292.271	6	↓ MOL2 SDF SMILES Flexibase

36971785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-hydroxy-2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]butanoic (2R,3S)-3-hydroxy-2-[[5-(pyrazol…

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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)	-1.82	2.26	-59.59	2	8	-1	120	292.271	6	↓ MOL2 SDF SMILES Flexibase

36971787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-hydroxy-2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]butanoic (2R,3R)-3-hydroxy-2-[[5-(pyrazol…

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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)	-1.82	2.69	-60.82	2	8	-1	120	292.271	6	↓ MOL2 SDF SMILES Flexibase

2781775

Analogs

2782052

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-furoyl]hydrazono]but-2-enoate (E,4E)-2,3-dichloro-4-[[5-[(3,5-…

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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)	1.39	-0.56	-49.72	1	8	-1	112	384.199	6	↓ MOL2 SDF SMILES Flexibase

2782052

Analogs

8455989
32573595
33334087
2781775
676014

Draw Identity 99% 90% 80% 70%

Popular Name: (E,4E)-2,3-dibromo-4-[[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-2-furoyl]hydrazono]but-2-enoat (E,4E)-2,3-dibromo-4-[[5-[(4-chl…

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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)	2.26	6.55	-53.14	1	8	-1	113	507.546	6	↓ MOL2 SDF SMILES Flexibase

2787767

Analogs

20606860
28575580
28575889
28575935
28576719

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-N-methyl-2-furamide 5-[(4-bromo-3,5-dimethyl-pyrazol…

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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)	1.85	-0.83	-12.33	1	5	0	60	312.167	3	↓ MOL2 SDF SMILES Flexibase

52573586

Analogs

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Popular Name: 1-[2-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]-N-methyl-methanamine 1-[2-[(4-bromo-3,5-dimethyl-pyra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	5.81	-40.3	2	4	1	48	299.192	4	↓ MOL2 SDF SMILES Flexibase

52573587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]ethanamine N-[[2-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.28	7.01	-33.74	2	4	1	48	313.219	5	↓ MOL2 SDF SMILES Flexibase

52573588

Analogs

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Popular Name: N-[[2-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]propan-1-amine N-[[2-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.78	7.75	-34.11	2	4	1	48	327.246	6	↓ MOL2 SDF SMILES Flexibase

52573589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]propan-2-amine N-[[2-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.58	7.2	-37.49	2	4	1	48	327.246	5	↓ MOL2 SDF SMILES Flexibase

52573591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]-2-methyl-propan-2-amine N-[[2-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.09	7.62	-36	2	4	1	48	341.273	5	↓ MOL2 SDF SMILES Flexibase

52573592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]-2-methyl-propan-1-amine N-[[2-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.03	8.13	-39.53	2	4	1	48	341.273	6	↓ MOL2 SDF SMILES Flexibase

52573593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]-N-methyl-methanamine 1-[5-[(4-bromo-3,5-dimethyl-pyra…

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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	6.65	-40.94	2	4	1	48	313.219	4	↓ MOL2 SDF SMILES Flexibase

52573594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]methyl]ethanamine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.50	7.52	-45.47	2	4	1	48	327.246	5	↓ MOL2 SDF SMILES Flexibase

52573595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]methyl]propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.01	8.27	-46.27	2	4	1	48	341.273	6	↓ MOL2 SDF SMILES Flexibase

52573596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]methyl]propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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	8.03	-38.72	2	4	1	48	341.273	5	↓ MOL2 SDF SMILES Flexibase

52573598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.31	8.47	-36.84	2	4	1	48	355.3	5	↓ MOL2 SDF SMILES Flexibase

52573599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.25	8.97	-40.87	2	4	1	48	355.3	6	↓ MOL2 SDF SMILES Flexibase

52573600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-furyl]-N-methyl-methanamine 1-[5-[(4-bromo-3,5-dimethyl-pyra…

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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	6.01	-44.74	2	4	1	48	299.192	4	↓ MOL2 SDF SMILES Flexibase

52573601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-furyl]methyl]ethanamine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.59	6.87	-42.66	2	4	1	48	313.219	5	↓ MOL2 SDF SMILES Flexibase

52573602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-furyl]methyl]propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	7.62	-43.49	2	4	1	48	327.246	6	↓ MOL2 SDF SMILES Flexibase

52573603

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-furyl]methyl]propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	7.38	-42.23	2	4	1	48	327.246	5	↓ MOL2 SDF SMILES Flexibase

52573605

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.40	7.82	-40.25	2	4	1	48	341.273	5	↓ MOL2 SDF SMILES Flexibase

52573606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.34	8.31	-44.74	2	4	1	48	341.273	6	↓ MOL2 SDF SMILES Flexibase

52573611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-furyl]methanamine [5-[(4-bromo-3,5-dimethyl-pyrazo…

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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)	1.84	4.14	-50.45	3	4	1	59	285.165	3	↓ MOL2 SDF SMILES Flexibase

52573612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]methanamine [5-[(4-bromo-3,5-dimethyl-pyrazo…

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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	4.78	-46.15	3	4	1	59	299.192	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.35	-6.62	2	4	0	57	298.184	3	↓ MOL2 SDF SMILES Flexibase

52573613

Analogs

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Popular Name: [2-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methanamine [2-[(4-bromo-3,5-dimethyl-pyrazo…

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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)	1.53	3.94	-45.6	3	4	1	59	285.165	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	3.51	-6.23	2	4	0	57	284.157	3	↓ MOL2 SDF SMILES Flexibase

52573645

Analogs

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Popular Name: [5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-methyl-2-furyl]methanamine [5-[(4-bromo-3,5-dimethyl-pyrazo…

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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	4.76	-48.9	3	4	1	59	299.192	3	↓ MOL2 SDF SMILES Flexibase

52573656

Analogs

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Popular Name: [5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methanamine [5-[(4-bromo-3,5-dimethyl-pyrazo…

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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)	1.53	3.97	-47.49	3	4	1	59	285.165	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	3.57	-7.28	2	4	0	57	284.157	3	↓ MOL2 SDF SMILES Flexibase

52573657

Analogs

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Popular Name: 1-[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]-N-methyl-methanamine 1-[5-[(4-bromo-3,5-dimethyl-pyra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	5.84	-42.36	2	4	1	48	299.192	4	↓ MOL2 SDF SMILES Flexibase

52573658

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]ethanamine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.28	6.7	-45.09	2	4	1	48	313.219	5	↓ MOL2 SDF SMILES Flexibase

52573659

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.78	7.45	-45.97	2	4	1	48	327.246	6	↓ MOL2 SDF SMILES Flexibase

52573660

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.58	7.23	-40.06	2	4	1	48	327.246	5	↓ MOL2 SDF SMILES Flexibase

52573662

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.09	7.65	-38.75	2	4	1	48	341.273	5	↓ MOL2 SDF SMILES Flexibase

52573663

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.03	8.15	-42.41	2	4	1	48	341.273	6	↓ MOL2 SDF SMILES Flexibase

52573777

Analogs

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Popular Name: 1-[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-methyl-2-furyl]-N-methyl-methanamine 1-[5-[(4-bromo-3,5-dimethyl-pyra…

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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)	2.59	6.63	-43.35	2	4	1	48	313.219	4	↓ MOL2 SDF SMILES Flexibase

52573778

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-methyl-2-furyl]methyl]ethanamine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	2.97	7.49	-42.28	2	4	1	48	327.246	5	↓ MOL2 SDF SMILES Flexibase

52573779

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-methyl-2-furyl]methyl]propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.47	8.24	-43.12	2	4	1	48	341.273	6	↓ MOL2 SDF SMILES Flexibase

52573780

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-methyl-2-furyl]methyl]propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.27	8.01	-40.93	2	4	1	48	341.273	5	↓ MOL2 SDF SMILES Flexibase

52573782

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-methyl-2-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.78	8.45	-38.84	2	4	1	48	355.3	5	↓ MOL2 SDF SMILES Flexibase

52573783

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3-methyl-2-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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)	3.72	8.93	-42.9	2	4	1	48	355.3	6	↓ MOL2 SDF SMILES Flexibase

52573850

Analogs

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Popular Name: 1-[2-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]-N-methyl-methanamine 1-[2-[(4-chloro-3,5-dimethyl-pyr…

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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)	1.77	5.72	-40.38	2	4	1	48	254.741	4	↓ MOL2 SDF SMILES Flexibase

52573851

Analogs

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Popular Name: N-[[2-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]ethanamine N-[[2-[(4-chloro-3,5-dimethyl-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)	2.15	6.93	-33.83	2	4	1	48	268.768	5	↓ MOL2 SDF SMILES Flexibase

52573853

Analogs

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Popular Name: N-[[2-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]propan-2-amine N-[[2-[(4-chloro-3,5-dimethyl-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)	2.45	7.11	-37.61	2	4	1	48	282.795	5	↓ MOL2 SDF SMILES Flexibase

52573855

Analogs

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Popular Name: N-[[2-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-3-furyl]methyl]-2-methyl-propan-2-amine N-[[2-[(4-chloro-3,5-dimethyl-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)	2.96	7.52	-36.11	2	4	1	48	296.822	5	↓ MOL2 SDF SMILES Flexibase

52573857

Analogs

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Popular Name: 1-[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]-N-methyl-methanamine 1-[5-[(4-chloro-3,5-dimethyl-pyr…

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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)	2.00	6.56	-40.97	2	4	1	48	268.768	4	↓ MOL2 SDF SMILES Flexibase

52573858

Analogs

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Popular Name: N-[[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]methyl]ethanamine N-[[5-[(4-chloro-3,5-dimethyl-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)	2.37	7.43	-45.45	2	4	1	48	282.795	5	↓ MOL2 SDF SMILES Flexibase

52573859

Analogs

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Popular Name: N-[[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-2-methyl-3-furyl]methyl]propan-1-amine N-[[5-[(4-chloro-3,5-dimethyl-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)	2.88	8.19	-46.3	2	4	1	48	296.822	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 74788
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 = 74788 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=74788&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": "74788"        

    });
</script>

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