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ZINC Item

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19433220

Analogs

45694231

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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)	0.17	5.55	-82.34	5	6	2	85	284.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	5.31	-12.05	3	6	0	82	282.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	5.27	-33.84	4	6	1	84	283.359	3	↓ MOL2 SDF SMILES Flexibase

19433599

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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)	1.59	6.21	-37.54	1	5	1	57	266.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	5.92	-9.63	0	5	0	56	265.32	2	↓ MOL2 SDF SMILES Flexibase

19442524

Analogs

25940840
37082458
41677485
41677488
41680763

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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)	1.54	6.19	-35.95	1	5	1	57	266.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.9	-8.82	0	5	0	56	265.32	2	↓ MOL2 SDF SMILES Flexibase

11818172

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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	-4.31	-86.85	3	6	2	64	339.443	6	↓ MOL2 SDF SMILES Flexibase

11998392

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)	0.72	-8.77	-89.7	3	8	2	84	378.502	6	↓ MOL2 SDF SMILES Flexibase

12227861

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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)	1.59	-8.41	-91.62	3	7	2	81	377.514	7	↓ MOL2 SDF SMILES Flexibase

37066553

Analogs

45689292
36170628

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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)	1.66	4.9	-33.98	3	6	1	69	286.359	3	↓ MOL2 SDF SMILES Flexibase

54701088

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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	5.95	-29.07	3	5	1	60	274.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	5.63	-8.83	2	5	0	58	273.315	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.43	-77.51	4	5	2	61	275.331	2	↓ MOL2 SDF SMILES Flexibase

54701089

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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)	1.38	6.26	-29.67	3	5	1	60	274.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	5.8	-8.41	2	5	0	58	273.315	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	6.74	-75.82	4	5	2	61	275.331	2	↓ MOL2 SDF SMILES Flexibase

58304831

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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)	2.56	9.34	-10.41	0	5	0	56	333.317	3	↓ MOL2 SDF SMILES Flexibase

69465662

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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	8.75	-33.18	1	4	1	34	320.214	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	8.44	-7.22	0	4	0	32	319.206	2	↓ MOL2 SDF SMILES Flexibase

55037270

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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)	1.36	6.65	-40.97	2	7	1	80	374.49	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.29	-14.27	1	7	0	78	373.482	7	↓ MOL2 SDF SMILES Flexibase

69701795

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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)	0.18	3.57	-14.67	2	8	0	116	344.4	3	↓ MOL2 SDF SMILES Flexibase

69737346

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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)	2.42	9.19	-10.79	0	10	0	124	344.331	4	↓ MOL2 SDF SMILES Flexibase

69738108

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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)	1.09	6.59	-39.6	2	6	1	63	298.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	6.26	-10.6	1	6	0	61	297.362	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	6.92	-85.86	3	6	2	64	299.378	3	↓ MOL2 SDF SMILES Flexibase

69770890

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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)	2.04	9.81	-9.34	0	8	0	102	324.344	3	↓ MOL2 SDF SMILES Flexibase

69780066

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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)	1.68	8.58	-10.3	0	6	0	80	304.357	2	↓ MOL2 SDF SMILES Flexibase

67446661

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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)	0.40	6.58	-155.95	6	7	3	91	357.482	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	5.98	-46.12	4	7	1	89	355.466	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	5.67	-9.88	3	7	0	87	354.458	6	↓ MOL2 SDF SMILES Flexibase

67446977

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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)	3.32	11.99	-169.52	4	5	3	51	356.538	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	11.19	-41.12	2	5	1	49	354.522	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	11.66	-102.16	3	5	2	50	355.53	7	↓ MOL2 SDF SMILES Flexibase

67446978

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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)	3.32	12.14	-168.75	4	5	3	51	356.538	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	11.35	-40.72	2	5	1	49	354.522	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	11.8	-102.16	3	5	2	50	355.53	7	↓ MOL2 SDF SMILES Flexibase

67458261

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)	0.65	7.59	-162.43	6	7	3	91	371.509	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	6.93	-9.52	3	7	0	87	368.485	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	7.24	-45.23	4	7	1	89	369.493	6	↓ MOL2 SDF SMILES Flexibase

49228897

Analogs

33920777

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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)	3.36	8.3	-8.46	0	4	0	32	292.745	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	8.62	-33.64	1	4	1	34	293.753	2	↓ MOL2 SDF SMILES Flexibase

67541813

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)	3.61	11.89	-86.1	3	5	2	50	355.53	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	11.54	-40.17	2	5	1	49	354.522	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	12.36	-167.9	4	5	3	51	356.538	8	↓ MOL2 SDF SMILES Flexibase

67541816

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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)	3.61	11.94	-86.8	3	5	2	50	355.53	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	11.62	-40.94	2	5	1	49	354.522	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	12.42	-167.92	4	5	3	51	356.538	8	↓ MOL2 SDF SMILES Flexibase

67562935

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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)	-0.13	6.18	-161.71	6	7	3	91	343.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	5.37	-46.33	4	7	1	89	341.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	5.05	-11.58	3	7	0	87	340.431	5	↓ MOL2 SDF SMILES Flexibase

67727066

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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)	0.84	6.31	-86	4	7	2	84	357.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	6.43	-15.25	2	7	0	82	355.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	5.78	-41.61	3	7	1	83	356.45	5	↓ MOL2 SDF SMILES Flexibase

67740129

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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)	3.11	11.11	-85.26	3	5	2	50	341.503	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	10.76	-39.84	2	5	1	49	340.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	11.58	-166.35	4	5	3	51	342.511	7	↓ MOL2 SDF SMILES Flexibase

67740131

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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)	3.11	11.16	-86.03	3	5	2	50	341.503	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	10.83	-40.53	2	5	1	49	340.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	11.64	-166.78	4	5	3	51	342.511	7	↓ MOL2 SDF SMILES Flexibase

67755601

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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)	-0.03	5.49	-160.34	6	7	3	91	329.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.03	4.42	-51.93	4	7	1	89	327.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.03	4.01	-12.73	3	7	0	87	326.404	5	↓ MOL2 SDF SMILES Flexibase

38581900

Analogs

41677456
41677459
21793561
21812928
19015156

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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)	3.28	9.23	-29.46	1	4	1	34	310.208	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	8.92	-5.14	0	4	0	32	309.2	2	↓ MOL2 SDF SMILES Flexibase

38581901

Analogs

57366618
6658183
19735907

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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)	1.74	9.2	-34.4	1	7	1	79	286.315	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	8.9	-11.75	0	7	0	78	285.307	3	↓ MOL2 SDF SMILES Flexibase

38582126

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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	9.7	-30.52	1	4	1	34	343.76	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.38	-5.37	0	4	0	32	342.752	3	↓ MOL2 SDF SMILES Flexibase

67954470

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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	3.94	-158.32	7	8	3	112	373.481	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.74	2.74	-12.92	4	8	0	108	370.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.74	3.06	-50.74	5	8	1	109	371.465	6	↓ MOL2 SDF SMILES Flexibase

67966208

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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)	1.48	10.19	-82.14	3	7	2	81	383.496	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	9.29	-9.24	1	7	0	78	381.48	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	9.78	-40.07	2	7	1	80	382.488	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11320
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 = 11320 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11320&filter.purchasability=annotated

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<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": "11320"        

    });
</script>

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