ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

8980323

Analogs

12693534
12693541
17059556
20275683
5369402

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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	-2.15	-6.3	2	3	0	44	298.43	1	↓ MOL2 SDF SMILES Flexibase

40235156

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	9.5	-11.64	0	6	0	66	361.438	6	↓ MOL2 SDF SMILES Flexibase

40235159

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	9.5	-11.67	0	6	0	66	361.438	6	↓ MOL2 SDF SMILES Flexibase

40235221

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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)	5.52	9.22	-11.91	1	4	0	51	355.265	3	↓ MOL2 SDF SMILES Flexibase

40235245

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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)	3.93	8.44	-10.64	1	4	0	51	300.402	4	↓ MOL2 SDF SMILES Flexibase

40235248

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)	3.93	8.44	-10.64	1	4	0	51	300.402	4	↓ MOL2 SDF SMILES Flexibase

40235251

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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)	5.98	12.38	-11.18	1	4	0	51	362.473	4	↓ MOL2 SDF SMILES Flexibase

40235254

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)	5.98	12.38	-11.17	1	4	0	51	362.473	4	↓ MOL2 SDF SMILES Flexibase

40235256

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)	4.26	9.72	-11.28	0	3	0	39	277.389	3	↓ MOL2 SDF SMILES Flexibase

40235259

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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)	4.26	9.72	-11.29	0	3	0	39	277.389	3	↓ MOL2 SDF SMILES Flexibase

40235262

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	9.69	-12.18	0	6	0	66	361.438	6	↓ MOL2 SDF SMILES Flexibase

40235264

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)	4.33	9.69	-12.14	0	6	0	66	361.438	6	↓ MOL2 SDF SMILES Flexibase

11535625

Analogs

11535626

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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)	1.26	2.72	-6.7	1	3	0	45	176.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	2.98	-33.93	2	3	1	47	177.227	1	↓ MOL2 SDF SMILES Flexibase

11535626

Analogs

11535625

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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)	1.26	2.71	-6.63	1	3	0	45	176.219	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	2.98	-33.89	2	3	1	47	177.227	1	↓ MOL2 SDF SMILES Flexibase

11535984

Analogs

12416427
17730654
18101073

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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)	2.10	1.1	-6.37	2	4	0	65	196.25	1	↓ MOL2 SDF SMILES Flexibase

36107649

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)	4.76	11.21	-10.37	0	3	0	39	285.387	3	↓ MOL2 SDF SMILES Flexibase

36108097

Analogs

8828951

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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)	5.96	11.24	-9.3	1	4	0	58	367.518	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.42	9.58	-52.26	0	4	-1	61	366.51	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.03	10.23	-15.66	1	4	0	54	367.518	3	↓ MOL2 SDF SMILES Flexibase

36124295

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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	8.51	-57.68	1	9	-1	131	442.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.64	-23.3	2	9	0	129	443.529	6	↓ MOL2 SDF SMILES Flexibase

36124297

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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	8.51	-57.61	1	9	-1	131	442.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.64	-23.23	2	9	0	129	443.529	6	↓ MOL2 SDF SMILES Flexibase

11995052

Analogs

11995053
40148055

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.40	11.85	-7.17	1	3	0	37	394.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.40	12.2	-29.25	2	3	1	39	395.379	3	↓ MOL2 SDF SMILES Flexibase

11995053

Analogs

40148055
11995052

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.40	11.85	-7.17	1	3	0	37	394.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.40	12.2	-29.24	2	3	1	39	395.379	3	↓ MOL2 SDF SMILES Flexibase

11995056

Analogs

11995057

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.10	10.29	-9.96	1	4	0	50	355.507	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.17	10.52	-26.26	2	4	1	48	356.515	4	↓ MOL2 SDF SMILES Flexibase

11995057

Analogs

11995056

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.10	10.3	-9.97	1	4	0	50	355.507	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.17	10.52	-26.28	2	4	1	48	356.515	4	↓ MOL2 SDF SMILES Flexibase

36144944

Analogs

1510493

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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)	2.87	4.14	-12.12	1	5	0	70	314.451	2	↓ MOL2 SDF SMILES Flexibase

36150993

Analogs

88111

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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)	4.89	10.07	-7.36	1	3	0	37	331.51	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	10.28	-22.83	2	3	1	39	332.518	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	10.43	-22.06	2	3	1	39	332.518	3	↓ MOL2 SDF SMILES Flexibase

20493981

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)	2.21	7.26	-16.66	3	9	0	114	388.453	7	↓ MOL2 SDF SMILES Flexibase

20494184

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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)	2.94	9.63	-14.99	3	10	0	140	372.414	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	9.2	-39.73	2	10	-1	139	371.406	6	↓ MOL2 SDF SMILES Flexibase

12402082

Analogs

12402083
34931279
34931281

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.49	14.01	-11.12	0	3	0	39	347.458	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	6.49	13.77	-11	0	3	0	39	347.458	4	↓ MOL2 SDF SMILES Flexibase

12402083

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12402082

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.49	13.77	-11.01	0	3	0	39	347.458	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	6.49	14.01	-11.13	0	3	0	39	347.458	4	↓ MOL2 SDF SMILES Flexibase

12402084

Analogs

34928799
34928801
34928804
34928806
96370

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.64	11.28	-9.05	0	3	0	39	340.25	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.64	11.51	-9.34	0	3	0	39	340.25	3	↓ MOL2 SDF SMILES Flexibase

12404035

Analogs

12404036
4788405
4788404

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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)	2.98	-1.64	-13.25	2	5	0	63	289.379	6	↓ MOL2 SDF SMILES Flexibase

12404036

Analogs

4788405
4788404
12404035

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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)	2.98	-1.64	-13.3	2	5	0	63	289.379	6	↓ MOL2 SDF SMILES Flexibase

12404037

Analogs

12404038
3912681
3912674

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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)	3.46	7.69	-11.51	2	5	0	71	335.835	6	↓ MOL2 SDF SMILES Flexibase

12404038

Analogs

3912681
3912674

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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)	3.46	7.69	-11.46	2	5	0	71	335.835	6	↓ MOL2 SDF SMILES Flexibase

12404039

Analogs

13137059
3912687
4545208

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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)	3.60	0.7	-10.83	1	3	0	41	244.338	3	↓ MOL2 SDF SMILES Flexibase

12404040

Analogs

12404041
4788402
4788401

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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	-1.76	-12.19	2	5	0	63	303.406	7	↓ MOL2 SDF SMILES Flexibase

12404041

Analogs

4788402
4788401
12404040

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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	-1.76	-12.16	2	5	0	63	303.406	7	↓ MOL2 SDF SMILES Flexibase

12404042

Analogs

12404043
3912693
3912690

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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)	3.88	0.3	-10.38	1	3	0	41	264.756	3	↓ MOL2 SDF SMILES Flexibase

12404043

Analogs

3912693
3912690

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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)	3.88	0.31	-10.38	1	3	0	41	264.756	3	↓ MOL2 SDF SMILES Flexibase

12404048

Analogs

12404049
3912667
3912663

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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)	3.83	0.33	-13.21	1	3	0	41	264.756	3	↓ MOL2 SDF SMILES Flexibase

12404049

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3912667
3912663

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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)	3.83	0.34	-13.21	1	3	0	41	264.756	3	↓ MOL2 SDF SMILES Flexibase

54433578

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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)	0.74	5.04	-35.66	1	4	1	37	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.6	-9.24	0	4	0	36	195.266	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.59	-9.35	0	4	0	36	195.266	3	↓ MOL2 SDF SMILES Flexibase

13404936

Analogs

33937559

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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)	DL
Ref Reference (pH 7)	1.20	0.99	-44.24	4	3	1	60	183.275	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	0.86	-4.69	3	3	0	59	182.267	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	0.89	-4.2	3	3	0	59	182.267	↓ MOL2 SDF SMILES Flexibase

13410596

Analogs

4293650

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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)	1.79	1.53	-48.59	1	6	-1	86	249.294	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	3.2	-12.42	2	6	0	83	250.302	1	↓ MOL2 SDF SMILES Flexibase

13424188

Analogs

33932432
33932433
33937456
33937457

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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)	4.22	11.74	-16.49	1	6	0	81	449.595	4	↓ MOL2 SDF SMILES Flexibase

13424189

Analogs

33932432
33932433
33937456
33937457

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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)	4.22	11.72	-16.45	1	6	0	81	449.595	4	↓ MOL2 SDF SMILES Flexibase

13424190

Analogs

33932432
33932433
33937456
33937457

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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)	4.22	11.93	-16.62	1	6	0	81	449.595	4	↓ MOL2 SDF SMILES Flexibase

13424191

Analogs

33932432
33932433
33937456
33937457

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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)	4.22	11.97	-17.78	1	6	0	81	449.595	4	↓ MOL2 SDF SMILES Flexibase

13424879

Analogs

25551701
25551704
25551711
36371624
36371625

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.26	8.06	-3.52	1	2	0	33	289.463	0	↓ MOL2 SDF SMILES Flexibase

13424880

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.26	7.91	-3.52	1	2	0	33	289.463	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6249
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 = 6249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6249&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": "6249"        

    });
</script>

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