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61700399

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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)	2.40	2.57	-46.95	2	4	1	56	284.792	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	1.39	-9.53	1	4	0	51	283.784	4	↓ MOL2 SDF SMILES Flexibase

61700400

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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)	2.40	2.57	-48.39	2	4	1	56	284.792	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	1.4	-8.87	1	4	0	51	283.784	4	↓ MOL2 SDF SMILES Flexibase

61700401

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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)	2.78	3.43	-49.07	2	4	1	56	298.819	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	2.33	-8.56	1	4	0	51	297.811	5	↓ MOL2 SDF SMILES Flexibase

61700402

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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)	2.78	3.41	-47.87	2	4	1	56	298.819	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	2.31	-7.86	1	4	0	51	297.811	5	↓ MOL2 SDF SMILES Flexibase

61700403

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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	4.19	-50.02	2	4	1	56	312.846	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	3.08	-8.48	1	4	0	51	311.838	6	↓ MOL2 SDF SMILES Flexibase

61700404

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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	4.18	-48.74	2	4	1	56	312.846	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	3.06	-7.75	1	4	0	51	311.838	6	↓ MOL2 SDF SMILES Flexibase

61700405

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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)	0.15	0.79	-52.48	3	4	1	67	270.765	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.49	-9.26	2	4	0	65	269.757	3	↓ MOL2 SDF SMILES Flexibase

61700406

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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)	0.15	0.79	-54.07	3	4	1	67	270.765	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.46	-9.31	2	4	0	65	269.757	3	↓ MOL2 SDF SMILES Flexibase

61700407

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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)	2.53	2.65	-46.8	2	4	1	56	329.243	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	1.48	-9.38	1	4	0	51	328.235	4	↓ MOL2 SDF SMILES Flexibase

61700408

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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)	2.53	2.65	-48.19	2	4	1	56	329.243	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	1.48	-8.74	1	4	0	51	328.235	4	↓ MOL2 SDF SMILES Flexibase

61700409

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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)	2.91	3.51	-49.03	2	4	1	56	343.27	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	2.42	-8.4	1	4	0	51	342.262	5	↓ MOL2 SDF SMILES Flexibase

61700410

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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)	2.91	3.5	-47.81	2	4	1	56	343.27	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	2.4	-7.72	1	4	0	51	342.262	5	↓ MOL2 SDF SMILES Flexibase

61700411

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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	4.27	-50.01	2	4	1	56	357.297	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	3.17	-8.37	1	4	0	51	356.289	6	↓ MOL2 SDF SMILES Flexibase

61700412

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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	4.26	-48.75	2	4	1	56	357.297	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	3.15	-7.6	1	4	0	51	356.289	6	↓ MOL2 SDF SMILES Flexibase

61700413

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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)	0.28	0.88	-52.35	3	4	1	67	315.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	0.58	-9.12	2	4	0	65	314.208	3	↓ MOL2 SDF SMILES Flexibase

61700414

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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)	0.28	0.88	-53.89	3	4	1	67	315.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	0.55	-9.21	2	4	0	65	314.208	3	↓ MOL2 SDF SMILES Flexibase

61702117

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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	0.24	-9.26	2	4	0	65	221.285	2	↓ MOL2 SDF SMILES Flexibase

52841913

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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)	1.05	0.26	-10.69	2	7	0	111	252.255	3	↓ MOL2 SDF SMILES Flexibase

52858816

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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)	1.47	-0.05	-46.41	3	4	1	67	256.738	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	-0.48	-8.07	2	4	0	65	255.73	3	↓ MOL2 SDF SMILES Flexibase

52859961

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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	2.38	-11.14	0	4	0	63	251.698	2	↓ MOL2 SDF SMILES Flexibase

52860463

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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)	0.67	-0.43	-33.15	4	5	1	91	269.737	3	↓ MOL2 SDF SMILES Flexibase

52860928

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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)	0.60	-0.78	-11.57	3	6	0	98	284.728	3	↓ MOL2 SDF SMILES Flexibase

52905767

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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)	1.45	-0.16	-41.44	3	4	1	67	256.738	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	-0.56	-9.23	2	4	0	65	255.73	3	↓ MOL2 SDF SMILES Flexibase

52908166

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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	-0.78	-30.58	4	5	1	91	269.737	3	↓ MOL2 SDF SMILES Flexibase

52908191

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.57	-1.86	-13.76	3	6	0	98	284.728	3	↓ MOL2 SDF SMILES Flexibase

62787270

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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)	1.47	-0.06	-48.53	3	4	1	67	256.738	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	-0.45	-7.98	2	4	0	65	255.73	3	↓ MOL2 SDF SMILES Flexibase

62787832

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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)	1.86	2.47	-50.08	0	5	-1	79	269.689	3	↓ MOL2 SDF SMILES Flexibase

62789263

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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)	0.67	-0.44	-34.86	4	5	1	91	269.737	3	↓ MOL2 SDF SMILES Flexibase

62789767

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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)	0.60	-0.78	-11.98	3	6	0	98	284.728	3	↓ MOL2 SDF SMILES Flexibase

62790318

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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	2.38	-10.96	0	4	0	63	251.698	2	↓ MOL2 SDF SMILES Flexibase

62793409

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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)	1.47	0.07	-57.05	3	4	1	67	256.738	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	-0.33	-9.62	2	4	0	65	255.73	3	↓ MOL2 SDF SMILES Flexibase

62794212

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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	2.43	-10.61	0	4	0	63	251.698	2	↓ MOL2 SDF SMILES Flexibase

62794896

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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)	0.67	-0.09	-42.97	4	5	1	91	269.737	3	↓ MOL2 SDF SMILES Flexibase

62795021

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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)	0.60	-1.07	-10.92	3	6	0	98	284.728	3	↓ MOL2 SDF SMILES Flexibase

62796533

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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)	2.20	2.58	-48.58	0	5	-1	79	269.689	3	↓ MOL2 SDF SMILES Flexibase

63006650

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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)	1.77	2.23	-43.71	0	5	-1	79	271.224	3	↓ MOL2 SDF SMILES Flexibase

69516244

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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)	0.26	-0.17	-58.21	2	6	-1	105	250.259	3	↓ MOL2 SDF SMILES Flexibase

54917849

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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	2.04	-12.06	0	4	0	56	252.27	3	↓ MOL2 SDF SMILES Flexibase

54917850

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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)	1.53	1.98	-14.37	0	4	0	56	234.28	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4945
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 = 4945 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4945&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": "4945"        

    });
</script>

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