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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

5562093

Analogs

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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)	3.04	-1.41	-54.44	1	4	-1	69	288.367	5	↓ MOL2 SDF SMILES Flexibase

5562163

Analogs

31977416
31977417
33936698
2584236
4187958

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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)	0.53	-2.81	-58.98	2	6	0	82	294.351	5	↓ MOL2 SDF SMILES Flexibase

39763897

Analogs

4164495
4164492

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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	10.77	-22.61	2	6	0	84	430.533	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	9.11	-58.41	1	6	-1	90	429.525	5	↓ MOL2 SDF SMILES Flexibase

39763898

Analogs

4164495
4164492

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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	10.8	-23.59	2	6	0	84	430.533	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	9.14	-60.09	1	6	-1	90	429.525	5	↓ MOL2 SDF SMILES Flexibase

5562670

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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)	2.18	-1.48	-51.24	2	6	-1	98	347.778	4	↓ MOL2 SDF SMILES Flexibase

43609284

Analogs

14881560
14881561

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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)	4.76	10.57	-11.57	1	4	0	55	411.498	5	↓ MOL2 SDF SMILES Flexibase

6051487

Analogs

3383528

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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	-1.29	-14.33	1	4	0	54	412.367	5	↓ MOL2 SDF SMILES Flexibase

6728738

Analogs

31979531
31979533
39679587

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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)	2.61	1.3	-50.57	1	4	-1	69	292.261	3	↓ MOL2 SDF SMILES Flexibase

6728740

Analogs

31979531
31979533
39679587

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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)	2.61	1.13	-45.25	1	4	-1	69	292.261	3	↓ MOL2 SDF SMILES Flexibase

6729365

Analogs

16551779
16551782
39679609
5928014
3634326

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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	-0.28	-59.11	1	6	-1	89	327.36	4	↓ MOL2 SDF SMILES Flexibase

6729368

Analogs

16551779
16551782
39679609
5928014
3634326

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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	-0.17	-53.21	1	6	-1	89	327.36	4	↓ MOL2 SDF SMILES Flexibase

6729696

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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)	2.92	0.71	-51.63	1	5	-1	78	322.287	5	↓ MOL2 SDF SMILES Flexibase

6729699

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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)	2.92	0.71	-46.68	1	5	-1	78	322.287	5	↓ MOL2 SDF SMILES Flexibase

6730303

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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)	2.71	8.24	-50.66	1	4	-1	69	304.753	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	6.48	-12.87	2	4	0	66	305.761	4	↓ MOL2 SDF SMILES Flexibase

6730305

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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)	2.71	7.99	-41.43	1	4	-1	69	304.753	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	6.05	-8.19	2	4	0	66	305.761	4	↓ MOL2 SDF SMILES Flexibase

44830193

Analogs

44830196

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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)	1.97	6.06	-75.08	1	7	-1	107	375.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	4.3	-23.86	2	7	0	104	376.434	4	↓ MOL2 SDF SMILES Flexibase

44830196

Analogs

44830193

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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)	1.97	5.84	-55.25	1	7	-1	107	375.426	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	3.88	-19.46	2	7	0	104	376.434	4	↓ MOL2 SDF SMILES Flexibase

44830425

Analogs

44830428
42734026
42734029

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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)	1.67	6.62	-49.2	2	6	-1	98	331.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	4.92	-15.38	3	6	0	95	332.331	4	↓ MOL2 SDF SMILES Flexibase

44830428

Analogs

44830425
42734026
42734029

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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)	1.67	6.37	-47.1	2	6	-1	98	331.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	4.42	-11.48	3	6	0	95	332.331	4	↓ MOL2 SDF SMILES Flexibase

44991698

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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)	0.04	3.02	-54.76	2	6	-1	98	265.289	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	1.26	-24.41	3	6	0	95	266.297	5	↓ MOL2 SDF SMILES Flexibase

44991700

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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)	0.04	2.75	-45.94	2	6	-1	98	265.289	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	0.8	-16.12	3	6	0	95	266.297	5	↓ MOL2 SDF SMILES Flexibase

62031712

Analogs

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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)	1.16	6.74	-50.95	0	5	-1	70	266.317	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	4.9	-15.38	1	5	0	67	267.325	6	↓ MOL2 SDF SMILES Flexibase

62031713

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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)	1.16	6.4	-53.42	0	5	-1	70	266.317	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.16	4.21	-8.85	1	5	0	67	267.325	6	↓ MOL2 SDF SMILES Flexibase

35016881

Analogs

35016883
35015353
35015355

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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	10.32	-105.42	3	2	2	21	264.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	8.08	-38.63	2	2	1	20	263.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	8.96	-32.45	2	2	1	16	263.449	6	↓ MOL2 SDF SMILES Flexibase

35016883

Analogs

35015353
35015355
35016881

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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	10.34	-109.38	3	2	2	21	264.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	8.09	-41.31	2	2	1	20	263.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	9	-33.07	2	2	1	16	263.449	6	↓ MOL2 SDF SMILES Flexibase

35017478

Analogs

35017480

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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)	3.02	8.06	-38.72	2	2	1	26	238.395	8	↓ MOL2 SDF SMILES Flexibase

35017480

Analogs

35017478

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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)	3.02	8.08	-41.45	2	2	1	26	238.395	8	↓ MOL2 SDF SMILES Flexibase

35017549

Analogs

35017551

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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)	2.75	7.71	-42.6	2	3	1	39	262.373	8	↓ MOL2 SDF SMILES Flexibase

35017551

Analogs

35017549

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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)	2.75	7.72	-45.47	2	3	1	39	262.373	8	↓ MOL2 SDF SMILES Flexibase

35017589

Analogs

35017591

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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	8.14	-39.14	2	2	1	26	236.379	8	↓ MOL2 SDF SMILES Flexibase

35017591

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35017589

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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	8.16	-41.9	2	2	1	26	236.379	8	↓ MOL2 SDF SMILES Flexibase

35017657

Analogs

35017659

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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)	3.59	9.61	-45.13	2	1	1	17	246.349	5	↓ MOL2 SDF SMILES Flexibase

35017659

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35017657

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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)	3.59	9.63	-47.59	2	1	1	17	246.349	5	↓ MOL2 SDF SMILES Flexibase

35253134

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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)	4.99	11.82	-40.02	2	1	1	17	282.451	4	↓ MOL2 SDF SMILES Flexibase

35253136

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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)	4.99	11.86	-42.76	2	1	1	17	282.451	4	↓ MOL2 SDF SMILES Flexibase

35253188

Analogs

44657669
44657673

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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)	3.42	8.45	-37.65	2	1	1	17	206.353	4	↓ MOL2 SDF SMILES Flexibase

35253190

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44657669
44657673

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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)	3.42	8.45	-40.56	2	1	1	17	206.353	4	↓ MOL2 SDF SMILES Flexibase

35497496

Analogs

35497498

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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)	3.41	8.68	-9.78	0	5	0	42	394.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	10.96	-50.36	1	5	1	43	395.523	6	↓ MOL2 SDF SMILES Flexibase

35497498

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35497496

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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)	3.41	8.73	-9.11	0	5	0	42	394.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	11.01	-46.7	1	5	1	43	395.523	6	↓ MOL2 SDF SMILES Flexibase

35633123

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35633125

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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	8.21	-13.07	0	3	0	43	208.257	5	↓ MOL2 SDF SMILES Flexibase

35633125

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35633123

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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	8.25	-11.29	0	3	0	43	208.257	5	↓ MOL2 SDF SMILES Flexibase

52898833

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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)	1.70	5.9	-51.81	4	3	1	57	271.384	5	↓ MOL2 SDF SMILES Flexibase

52898834

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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)	1.70	5.88	-50.82	4	3	1	57	271.384	5	↓ MOL2 SDF SMILES Flexibase

52926189

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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)	3.33	9.48	-53.01	2	4	1	62	259.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	8.12	-6.89	1	4	0	58	258.321	5	↓ MOL2 SDF SMILES Flexibase

52926190

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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)	3.33	9.5	-57.06	2	4	1	62	259.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	8.16	-7.41	1	4	0	58	258.321	5	↓ MOL2 SDF SMILES Flexibase

11535714

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11535934
11535935
12405249
17021754
17046693

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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)	0.80	6.02	-111.94	0	4	-2	80	180.159	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	4.05	-43.65	1	4	-1	77	181.167	2	↓ MOL2 SDF SMILES Flexibase

11535934

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12405249
17021754
17046693
34545863
39576538

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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)	0.80	4.91	-134.99	0	4	-2	80	180.159	2	↓ MOL2 SDF SMILES Flexibase

11535935

Analogs

34545863
39576538
5351932
4087827

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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)	0.80	5	-139.37	0	4	-2	80	180.159	2	↓ MOL2 SDF SMILES Flexibase

35897625

Analogs

17096065
17096066

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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)	3.12	11.36	-50.68	1	6	-1	90	427.546	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	9.59	-15.43	2	6	0	87	428.554	4	↓ MOL2 SDF SMILES Flexibase

35897626

Analogs

35897628
20408292
20408294

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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)	5.06	12.28	-50.5	2	6	-1	98	463.579	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.06	10.49	-14.87	3	6	0	95	464.587	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1252
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 = 1252 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1252&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": "1252"        

    });
</script>

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