ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41511125

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)	2.97	9.92	-41.42	2	6	1	81	360.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	10.68	-23.4	1	6	0	84	359.422	6	↓ MOL2 SDF SMILES Flexibase

41511129

Analogs

41511137

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	10.86	-41.12	2	6	1	81	374.457	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	11.61	-23.32	1	6	0	84	373.449	7	↓ MOL2 SDF SMILES Flexibase

41511133

Analogs

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)	3.70	11.35	-40.74	2	6	1	81	388.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	12.12	-24.05	1	6	0	84	387.476	7	↓ MOL2 SDF SMILES Flexibase

41511137

Analogs

41511129

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	3.84	11.65	-41.05	2	6	1	81	388.484	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	12.41	-23.16	1	6	0	84	387.476	8	↓ MOL2 SDF SMILES Flexibase

41511141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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	10.07	-42.42	2	7	1	90	404.483	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	10.83	-24.45	1	7	0	93	403.475	9	↓ MOL2 SDF SMILES Flexibase

41511149

Analogs

Draw Identity 99% 90% 80% 70%

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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	7.58	-39.45	2	5	1	72	302.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.17	-20.12	1	5	0	75	301.342	3	↓ MOL2 SDF SMILES Flexibase

41511861

Analogs

41511865

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)	3.30	10.4	-39.94	2	6	1	81	374.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	11.16	-22.19	1	6	0	84	373.449	6	↓ MOL2 SDF SMILES Flexibase

41511865

Analogs

41511861

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)	3.30	10.21	-38.82	2	6	1	81	374.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	10.97	-23.05	1	6	0	84	373.449	6	↓ MOL2 SDF SMILES Flexibase

41511869

Analogs

41511872
41511884
41511888

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.67	11.33	-39.76	2	6	1	81	388.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	12.09	-22.15	1	6	0	84	387.476	7	↓ MOL2 SDF SMILES Flexibase

41511872

Analogs

41511884
41511888
41511869

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.67	11.13	-38.59	2	6	1	81	388.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	11.88	-22.9	1	6	0	84	387.476	7	↓ MOL2 SDF SMILES Flexibase

41511876

Analogs

41511880

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)	4.04	12.03	-39.5	2	6	1	81	402.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	12.79	-22.19	1	6	0	84	401.503	7	↓ MOL2 SDF SMILES Flexibase

41511880

Analogs

41511876

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)	4.04	11.84	-38.37	2	6	1	81	402.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	12.6	-23.06	1	6	0	84	401.503	7	↓ MOL2 SDF SMILES Flexibase

41511884

Analogs

41511888
41511869
41511872

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.17	12.14	-39.62	2	6	1	81	402.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	12.89	-21.97	1	6	0	84	401.503	8	↓ MOL2 SDF SMILES Flexibase

41511888

Analogs

41511869
41511872
41511884

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.17	11.94	-38.45	2	6	1	81	402.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	12.68	-22.67	1	6	0	84	401.503	8	↓ MOL2 SDF SMILES Flexibase

41511892

Analogs

41511896

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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	10.55	-40.93	2	7	1	90	418.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	11.32	-23.2	1	7	0	93	417.502	9	↓ MOL2 SDF SMILES Flexibase

41511896

Analogs

41511892

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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	10.36	-39.8	2	7	1	90	418.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	11.12	-24.07	1	7	0	93	417.502	9	↓ MOL2 SDF SMILES Flexibase

41511916

Analogs

41511920

Draw Identity 99% 90% 80% 70%

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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)	2.77	7.69	-38.76	2	5	1	72	316.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	8.46	-20.5	1	5	0	75	315.369	3	↓ MOL2 SDF SMILES Flexibase

41511920

Analogs

41511916

Draw Identity 99% 90% 80% 70%

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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)	2.77	8.06	-38.79	2	5	1	72	316.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	8.64	-19.37	1	5	0	75	315.369	3	↓ MOL2 SDF SMILES Flexibase

41512613

Analogs

41512617
41583870
41583871
41583872

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)	3.21	10.32	-41.3	2	6	1	81	374.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	11.08	-23.62	1	6	0	84	373.449	6	↓ MOL2 SDF SMILES Flexibase

41512617

Analogs

41583870
41583871
41583872
41512613

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)	3.21	10.51	-41.66	2	6	1	81	374.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	11.27	-22.78	1	6	0	84	373.449	6	↓ MOL2 SDF SMILES Flexibase

41512621

Analogs

41512625
41512637
41512641
41583873
41583874

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.58	11.24	-40.93	2	6	1	81	388.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	12.01	-23.5	1	6	0	84	387.476	7	↓ MOL2 SDF SMILES Flexibase

41512625

Analogs

41512637
41512641
41583873
41583874
41583875

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.58	11.44	-41.4	2	6	1	81	388.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	12.21	-22.78	1	6	0	84	387.476	7	↓ MOL2 SDF SMILES Flexibase

41512629

Analogs

41512633
41583876
41583877
41583878

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)	3.95	11.95	-40.74	2	6	1	81	402.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	12.71	-23.61	1	6	0	84	401.503	7	↓ MOL2 SDF SMILES Flexibase

41512633

Analogs

41583876
41583877
41583878
41512629

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)	3.95	12.14	-41.16	2	6	1	81	402.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	12.9	-22.77	1	6	0	84	401.503	7	↓ MOL2 SDF SMILES Flexibase

41512637

Analogs

41512641
41583873
41583874
41583875
41583879

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.08	12.06	-40.92	2	6	1	81	402.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	12.79	-23.29	1	6	0	84	401.503	8	↓ MOL2 SDF SMILES Flexibase

41512641

Analogs

41583873
41583874
41583875
41583879
41583880

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.08	12.25	-41.25	2	6	1	81	402.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	13	-22.54	1	6	0	84	401.503	8	↓ MOL2 SDF SMILES Flexibase

41512645

Analogs

41512648
41583882
41583883
41583884

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	3.00	10.47	-42.3	2	7	1	90	418.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	11.23	-24.58	1	7	0	93	417.502	9	↓ MOL2 SDF SMILES Flexibase

41512648

Analogs

41583882
41583883
41583884
41512645

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	3.00	10.66	-42.66	2	7	1	90	418.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	11.43	-23.84	1	7	0	93	417.502	9	↓ MOL2 SDF SMILES Flexibase

41512668

Analogs

41512672
41583894
41583895
41583896

Draw Identity 99% 90% 80% 70%

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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)	2.68	8.17	-40.52	2	5	1	72	316.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.76	-20.27	1	5	0	75	315.369	3	↓ MOL2 SDF SMILES Flexibase

41512672

Analogs

41583894
41583895
41583896
41512668

Draw Identity 99% 90% 80% 70%

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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)	2.68	7.8	-41.34	2	5	1	72	316.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.57	-21.05	1	5	0	75	315.369	3	↓ MOL2 SDF SMILES Flexibase

41513027

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)	3.21	10.53	-42.2	2	6	1	81	374.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	11.3	-23.31	1	6	0	84	373.449	6	↓ MOL2 SDF SMILES Flexibase

41513031

Analogs

41513039

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.58	11.47	-41.95	2	6	1	81	388.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	12.23	-23.24	1	6	0	84	387.476	7	↓ MOL2 SDF SMILES Flexibase

41513035

Analogs

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)	3.95	12.16	-41.7	2	6	1	81	402.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	12.92	-23.33	1	6	0	84	401.503	7	↓ MOL2 SDF SMILES Flexibase

41513039

Analogs

41513031

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.08	12.27	-41.85	2	6	1	81	402.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	13.03	-23.04	1	6	0	84	401.503	8	↓ MOL2 SDF SMILES Flexibase

41513042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	3.00	10.68	-43.24	2	7	1	90	418.51	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	11.45	-24.38	1	7	0	93	417.502	9	↓ MOL2 SDF SMILES Flexibase

41513052

Analogs

Draw Identity 99% 90% 80% 70%

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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)	2.68	8.16	-41.3	2	5	1	72	316.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.78	-20.88	1	5	0	75	315.369	3	↓ MOL2 SDF SMILES Flexibase

41583870

Analogs

41583871
41583872
41512613
41512617

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)	3.68	10.91	-41.71	2	6	1	81	388.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	11.67	-23.42	1	6	0	84	387.476	6	↓ MOL2 SDF SMILES Flexibase

41583871

Analogs

41583872
41583870
41512613
41512617

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)	3.68	10.92	-40.7	2	6	1	81	388.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	11.68	-23.16	1	6	0	84	387.476	6	↓ MOL2 SDF SMILES Flexibase

41583872

Analogs

41583870
41583871
41512613
41512617

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)	3.68	11.11	-41.49	2	6	1	81	388.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	11.87	-22.25	1	6	0	84	387.476	6	↓ MOL2 SDF SMILES Flexibase

41583873

Analogs

41583874
41583875
41583879
41583880
41583881

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	4.06	11.83	-41.43	2	6	1	81	402.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	12.59	-23.37	1	6	0	84	401.503	7	↓ MOL2 SDF SMILES Flexibase

41583874

Analogs

41583875
41583879
41583880
41583881
41512621

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	4.06	11.83	-40.36	2	6	1	81	402.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	12.6	-23	1	6	0	84	401.503	7	↓ MOL2 SDF SMILES Flexibase

41583875

Analogs

41583879
41583880
41583881
41583874
41512621

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	4.06	12.02	-41.28	2	6	1	81	402.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	12.79	-22.13	1	6	0	84	401.503	7	↓ MOL2 SDF SMILES Flexibase

41583876

Analogs

41583877
41583878
41512629
41512633

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)	4.42	12.54	-41.11	2	6	1	81	416.538	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	13.3	-23.53	1	6	0	84	415.53	7	↓ MOL2 SDF SMILES Flexibase

41583877

Analogs

41583878
41583876
41512629
41512633

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)	4.42	12.54	-40.13	2	6	1	81	416.538	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	13.31	-23.2	1	6	0	84	415.53	7	↓ MOL2 SDF SMILES Flexibase

41583878

Analogs

41583876
41583877
41512629
41512633

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)	4.42	12.54	-40.36	2	6	1	81	416.538	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	13.31	-23.59	1	6	0	84	415.53	7	↓ MOL2 SDF SMILES Flexibase

41583879

Analogs

41583880
41583881
41583874
41583875
41512621

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.56	12.63	-41.34	2	6	1	81	416.538	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	13.4	-23.17	1	6	0	84	415.53	8	↓ MOL2 SDF SMILES Flexibase

41583880

Analogs

41583881
41583874
41583875
41583879
41512621

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.56	12.63	-40.31	2	6	1	81	416.538	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	13.41	-22.82	1	6	0	84	415.53	8	↓ MOL2 SDF SMILES Flexibase

41583881

Analogs

41512621
41512625
41512637
41512641
41583873

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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)	4.56	12.83	-41.18	2	6	1	81	416.538	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	13.59	-21.94	1	6	0	84	415.53	8	↓ MOL2 SDF SMILES Flexibase

41583882

Analogs

41583883
41583884
41512645
41512648

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	3.48	11.06	-42.7	2	7	1	90	432.537	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	11.83	-24.39	1	7	0	93	431.529	9	↓ MOL2 SDF SMILES Flexibase

41583883

Analogs

41583884
41583882
41512645
41512648

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	3.48	11.07	-41.65	2	7	1	90	432.537	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	11.83	-24.1	1	7	0	93	431.529	9	↓ 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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Permalink

//zinc12.docking.org/results/combination?ring.id=73062&filter.purchasability=annotated

Embed Link to Results

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<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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    });
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