ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

44239825

Analogs

12505303

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	1.07	3.6	-44.07	2	4	1	46	199.274	2	↓ MOL2 SDF SMILES Flexibase

44240576

Analogs

22015973

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	1.07	3.78	-43.44	2	4	1	46	199.274	2	↓ MOL2 SDF SMILES Flexibase

44240589

Analogs

22015986

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	2.30	4.16	-40.34	2	4	1	46	213.301	2	↓ MOL2 SDF SMILES Flexibase

44240592

Analogs

22015986

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	2.30	4.45	-43.46	2	4	1	46	213.301	2	↓ MOL2 SDF SMILES Flexibase

44240596

Analogs

22015986

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	2.30	4.23	-42.67	2	4	1	46	213.301	2	↓ MOL2 SDF SMILES Flexibase

44240600

Analogs

22015986

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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)	2.30	4.31	-42.02	2	4	1	46	213.301	2	↓ MOL2 SDF SMILES Flexibase

61701208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aS)-1-(4-methyl-3-nitro-phenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (3aS,6aS)-1-(4-methyl-3-nitro-ph…

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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	6.83	-51.77	2	5	1	66	248.306	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.4	-6.68	1	5	0	61	247.298	2	↓ MOL2 SDF SMILES Flexibase

44243557

Analogs

36265704
36266481
36266478
36266479

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aS)-1-[(5-bromo-3-pyridyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (3aS,6aS)-1-[(5-bromo-3-pyridyl)…

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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)	1.27	1.59	-48.36	2	5	1	67	333.231	2	↓ MOL2 SDF SMILES Flexibase

44243567

Analogs

36266479
36266480
36266481
36266478
36265704

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,6aR)-1-[(5-bromo-3-pyridyl)sulfonyl]-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrro (2R,3aR,6aR)-1-[(5-bromo-3-pyrid…

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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	2.27	-50.18	2	5	1	67	347.258	2	↓ MOL2 SDF SMILES Flexibase

44243569

Analogs

36266479
36266480
36266481
36266478
36265704

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,6aR)-1-[(5-bromo-3-pyridyl)sulfonyl]-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrro (2S,3aR,6aR)-1-[(5-bromo-3-pyrid…

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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	2.33	-47.93	2	5	1	67	347.258	2	↓ MOL2 SDF SMILES Flexibase

44243571

Analogs

36266479
36266480
36266481
36266478
36265704

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,6aR)-1-[(5-bromo-3-pyridyl)sulfonyl]-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrro (2R,3aS,6aR)-1-[(5-bromo-3-pyrid…

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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	1.93	-48.66	2	5	1	67	347.258	2	↓ MOL2 SDF SMILES Flexibase

44243573

Analogs

36266479
36266480
36266481
36266478
36265704

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,6aR)-1-[(5-bromo-3-pyridyl)sulfonyl]-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrro (2S,3aS,6aR)-1-[(5-bromo-3-pyrid…

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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	2.39	-49.02	2	5	1	67	347.258	2	↓ MOL2 SDF SMILES Flexibase

48631608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-yl]-2-methoxy-ethanone 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexah…

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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)	-0.22	2.33	-47.96	2	4	1	46	185.247	2	↓ MOL2 SDF SMILES Flexibase

48631719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-ethanone 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexah…

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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)	-0.22	2.47	-44.03	2	4	1	46	185.247	2	↓ MOL2 SDF SMILES Flexibase

48631723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-ethanone 1-[(2R,3aR,6aR)-2-methyl-3,3a,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)	1.01	3.13	-56.22	2	4	1	46	199.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	1.68	-9.37	1	4	0	42	198.266	2	↓ MOL2 SDF SMILES Flexibase

48631724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-ethanone 1-[(2S,3aR,6aR)-2-methyl-3,3a,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)	1.01	2.89	-51.19	2	4	1	46	199.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	1.46	-9.73	1	4	0	42	198.266	2	↓ MOL2 SDF SMILES Flexibase

48631725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-ethanone 1-[(2R,3aS,6aR)-2-methyl-3,3a,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)	1.01	2.76	-57.54	2	4	1	46	199.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	1.31	-9.37	1	4	0	42	198.266	2	↓ MOL2 SDF SMILES Flexibase

48631726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-ethanone 1-[(2S,3aS,6aR)-2-methyl-3,3a,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)	1.01	2.93	-44.17	2	4	1	46	199.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	1.46	-11.43	1	4	0	42	198.266	2	↓ MOL2 SDF SMILES Flexibase

52812988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aS)-1-(3-methyl-5-nitro-2-pyridyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (3aS,6aS)-1-(3-methyl-5-nitro-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)	1.78	6.63	-43.54	2	6	1	79	249.294	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	5.2	-5.82	1	6	0	74	248.286	2	↓ MOL2 SDF SMILES Flexibase

52831502

Analogs

35882157
35882158

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aS)-1-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (3aS,6aS)-1-pyridazin-3-yl-3,3a,…

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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)	0.57	3.68	-50.31	2	4	1	46	191.258	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.25	-7.91	1	4	0	41	190.25	1	↓ MOL2 SDF SMILES Flexibase

52858547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-chloro-benzonitrile 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexah…

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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)	2.54	6.97	-47.16	2	3	1	44	248.737	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	5.54	-4.8	1	3	0	39	247.729	1	↓ MOL2 SDF SMILES Flexibase

52858549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-chloro-benzamide 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexah…

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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)	1.60	3.85	-42.87	4	4	1	63	266.752	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	2.41	-5.95	3	4	0	58	265.744	2	↓ MOL2 SDF SMILES Flexibase

52905737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-benzonitrile 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexah…

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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	6.89	-49.34	2	3	1	44	248.737	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.45	-7.12	1	3	0	39	247.729	1	↓ MOL2 SDF SMILES Flexibase

52905744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-benzamide 2-[(3aS,6aS)-3,3a,4,5,6,6a-hexah…

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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)	1.58	3.15	-47.24	4	4	1	63	266.752	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	1.72	-9.17	3	4	0	58	265.744	2	↓ MOL2 SDF SMILES Flexibase

52943380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-yl]-(2-methoxy-5-methyl-phenyl)methanon [(3aS,6aS)-2,3,3a,4,6,6a-hexahyd…

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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)	2.02	5.8	-49.49	2	4	1	46	261.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.14	-10.9	1	4	0	42	260.337	2	↓ MOL2 SDF SMILES Flexibase

52943797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-methoxy-5-methyl-phenyl)methanon [(3aS,6aS)-3,3a,4,5,6,6a-hexahyd…

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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)	2.02	5.96	-43.35	2	4	1	46	261.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.53	-12.72	1	4	0	42	260.337	2	↓ MOL2 SDF SMILES Flexibase

52943801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-methoxy-5-methyl-phe [(2R,3aS,6aR)-2-methyl-3,3a,4,5,…

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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)	3.25	5.69	-44.16	2	4	1	46	275.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	4.26	-12.82	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

52943802

Analogs

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Popular Name: [(2S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-methoxy-5-methyl-phe [(2S,3aS,6aR)-2-methyl-3,3a,4,5,…

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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)	3.25	6.53	-45.83	2	4	1	46	275.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	5.11	-13.92	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

52943803

Analogs

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Popular Name: [(2R,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-methoxy-5-methyl-phe [(2R,3aR,6aR)-2-methyl-3,3a,4,5,…

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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)	3.25	5.82	-42.98	2	4	1	46	275.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	4.49	-12.81	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

52943804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-methoxy-5-methyl-phe [(2S,3aR,6aR)-2-methyl-3,3a,4,5,…

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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)	3.25	6.63	-59.28	2	4	1	46	275.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	5.2	-12.3	1	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

52945270

Analogs

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Popular Name: 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-chlorophenyl)ethanone 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexah…

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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	6.56	-44.32	2	3	1	37	265.764	2	↓ MOL2 SDF SMILES Flexibase

52945274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-chlorophenyl)eth 1-[(2R,3aR,6aR)-2-methyl-3,3a,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)	3.49	7.34	-54.68	2	3	1	37	279.791	2	↓ MOL2 SDF SMILES Flexibase

52945275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-chlorophenyl)eth 1-[(2S,3aR,6aR)-2-methyl-3,3a,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)	3.49	7.31	-55.44	2	3	1	37	279.791	2	↓ MOL2 SDF SMILES Flexibase

52945276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-chlorophenyl)eth 1-[(2R,3aS,6aR)-2-methyl-3,3a,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)	3.49	6.92	-56.7	2	3	1	37	279.791	2	↓ MOL2 SDF SMILES Flexibase

52945277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-chlorophenyl)eth 1-[(2S,3aS,6aR)-2-methyl-3,3a,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)	3.49	7.03	-43.7	2	3	1	37	279.791	2	↓ MOL2 SDF SMILES Flexibase

52945797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-yl]-3-(p-tolyl)propan-1-one 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexah…

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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)	2.57	7.39	-44.61	2	3	1	37	259.373	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.07	-7.03	1	3	0	32	258.365	3	↓ MOL2 SDF SMILES Flexibase

52946090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(p-tolyl)propan-1-one 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexah…

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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)	2.57	7.54	-41.78	2	3	1	37	259.373	3	↓ MOL2 SDF SMILES Flexibase

52946094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(p-tolyl)propan-1-o 1-[(2R,3aS,6aR)-2-methyl-3,3a,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)	3.80	7.89	-52.05	2	3	1	37	273.4	3	↓ MOL2 SDF SMILES Flexibase

52946095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(p-tolyl)propan-1-o 1-[(2S,3aS,6aR)-2-methyl-3,3a,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)	3.80	7.96	-41.82	2	3	1	37	273.4	3	↓ MOL2 SDF SMILES Flexibase

52946096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(p-tolyl)propan-1-o 1-[(2R,3aR,6aR)-2-methyl-3,3a,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)	3.80	7.97	-41.96	2	3	1	37	273.4	3	↓ MOL2 SDF SMILES Flexibase

52946097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(p-tolyl)propan-1-o 1-[(2S,3aR,6aR)-2-methyl-3,3a,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)	3.80	8.25	-51.38	2	3	1	37	273.4	3	↓ MOL2 SDF SMILES Flexibase

36330514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-8-yl)m [(3aS,6aS)-2,3,3a,4,6,6a-hexahyd…

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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)	1.27	4.91	-52.13	2	5	1	55	275.328	1	↓ MOL2 SDF SMILES Flexibase

36330711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydro-1,4-benzodioxin-8-yl)m [(3aS,6aS)-3,3a,4,5,6,6a-hexahyd…

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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)	1.27	5.06	-45.89	2	5	1	55	275.328	1	↓ MOL2 SDF SMILES Flexibase

36330714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydro-1,4-benzod [(2R,3aR,6aR)-2-methyl-3,3a,4,5,…

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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)	2.50	5.75	-61.1	2	5	1	55	289.355	1	↓ MOL2 SDF SMILES Flexibase

36330716

Analogs

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Popular Name: [(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydro-1,4-benzod [(2S,3aR,6aR)-2-methyl-3,3a,4,5,…

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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)	2.50	5.71	-61.95	2	5	1	55	289.355	1	↓ MOL2 SDF SMILES Flexibase

36330717

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Popular Name: [(2R,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydro-1,4-benzod [(2R,3aS,6aR)-2-methyl-3,3a,4,5,…

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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)	2.50	5.45	-47.41	2	5	1	55	289.355	1	↓ MOL2 SDF SMILES Flexibase

36330719

Analogs

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Popular Name: [(2S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydro-1,4-benzod [(2S,3aS,6aR)-2-methyl-3,3a,4,5,…

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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)	2.50	5.61	-48.08	2	5	1	55	289.355	1	↓ MOL2 SDF SMILES Flexibase

36337309

Analogs

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Popular Name: 5-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]-1,3-dihydrobenzimidazol 5-[[(3aS,6aS)-3,3a,4,5,6,6a-hexa…

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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)	0.50	-0.37	-54.48	4	7	1	103	309.371	2	↓ MOL2 SDF SMILES Flexibase

36338404

Analogs

28022199

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Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-(2-thienyl)phenyl]oxazo 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK-1-E	Adenosine Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	90	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK_HUMAN	P55263	Adenosine Kinase, Human	90	0.28	Binding ≤ 1μM
ADK_HUMAN	P55263	Adenosine Kinase, Human	90	0.28	Binding ≤ 10μM

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	12.88	-46	1	6	1	59	480.617	5	↓ MOL2 SDF SMILES Flexibase

36338405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[3-[7-[(3aS,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK-1-E	Adenosine Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK_HUMAN	P55263	Adenosine Kinase, Human	200	0.23	Binding ≤ 1μM
ADK_HUMAN	P55263	Adenosine Kinase, Human	200	0.23	Binding ≤ 10μM

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)	5.08	12.28	-55.78	2	8	1	89	535.603	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4530
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 = 4530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4530&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": "4530"        

    });
</script>

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