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ZINC Item

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52858145

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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	5.18	-42.99	1	5	1	45	240.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	2.8	-12.3	0	5	0	44	239.319	2	↓ MOL2 SDF SMILES Flexibase

53398421

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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)	-0.64	2.75	-47.97	1	6	1	62	276.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.64	0.38	-16.63	0	6	0	61	275.374	3	↓ MOL2 SDF SMILES Flexibase

60512660

Analogs

44647150
44647152

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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)	-0.01	6.12	-92.19	2	4	2	29	213.325	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	1.4	-8.08	0	4	0	27	211.309	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	3.77	-36.37	1	4	1	28	212.317	2	↓ MOL2 SDF SMILES Flexibase

69133135

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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)	1.04	4.72	-29.32	2	4	1	37	268.425	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.99	-89.72	3	4	2	41	269.433	2	↓ MOL2 SDF SMILES Flexibase

69133136

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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)	1.04	3.93	-29.63	2	4	1	37	268.425	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.24	-89.09	3	4	2	41	269.433	2	↓ MOL2 SDF SMILES Flexibase

69133137

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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)	1.04	4.18	-28.53	2	4	1	37	268.425	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	5.47	-88.77	3	4	2	41	269.433	2	↓ MOL2 SDF SMILES Flexibase

62936374

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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)	-0.42	7.11	-94.47	2	6	1	69	270.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	2.28	-47.07	0	6	-1	67	268.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	4.75	-46.77	1	6	0	68	269.345	3	↓ MOL2 SDF SMILES Flexibase

62936375

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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)	-0.42	7.09	-92.68	2	6	1	69	270.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	2.25	-46.92	0	6	-1	67	268.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	4.75	-46.31	1	6	0	68	269.345	3	↓ MOL2 SDF SMILES Flexibase

62936416

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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)	-1.06	6.12	-53.51	1	7	0	85	297.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.06	3.75	-51.64	0	7	-1	84	296.347	3	↓ MOL2 SDF SMILES Flexibase

62936417

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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)	-1.06	6.13	-53.06	1	7	0	85	297.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.06	3.75	-51.62	0	7	-1	84	296.347	3	↓ MOL2 SDF SMILES Flexibase

62937379

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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)	-0.09	7.64	-95.92	2	6	1	69	284.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	2.82	-55.53	0	6	-1	67	282.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	5.3	-49.21	1	6	0	68	283.372	4	↓ MOL2 SDF SMILES Flexibase

62937380

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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)	-0.09	7.57	-91.38	2	6	1	69	284.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	2.74	-45.91	0	6	-1	67	282.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.09	5.21	-45.03	1	6	0	68	283.372	4	↓ MOL2 SDF SMILES Flexibase

62938127

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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)	0.47	8.38	-98.07	2	6	1	69	298.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	3.55	-55.68	0	6	-1	67	296.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	6.03	-48.86	1	6	0	68	297.399	5	↓ MOL2 SDF SMILES Flexibase

62938128

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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)	0.47	8.33	-91.35	2	6	1	69	298.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	3.49	-46.27	0	6	-1	67	296.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	5.97	-44.95	1	6	0	68	297.399	5	↓ MOL2 SDF SMILES Flexibase

62965777

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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)	-0.86	2.59	-94.79	3	5	2	45	242.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	-1.1	-7.82	1	5	0	39	240.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.86	1.3	-42.65	2	5	1	40	241.359	3	↓ MOL2 SDF SMILES Flexibase

62965778

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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)	-0.86	2.62	-93.34	3	5	2	45	242.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	-1.06	-8.4	1	5	0	39	240.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.86	1.33	-41.85	2	5	1	40	241.359	3	↓ MOL2 SDF SMILES Flexibase

62965783

Analogs

44680852
44680854
44680856
44680857
45659811

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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	2.77	-90.97	3	5	2	45	256.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.53	-0.95	-8.53	1	5	0	39	254.378	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.53	1.44	-39.94	2	5	1	40	255.386	3	↓ MOL2 SDF SMILES Flexibase

62965784

Analogs

44680852
44680854
44680856
44680857
45659811

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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	2.66	-93.56	3	5	2	45	256.394	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.53	-1.06	-7.58	1	5	0	39	254.378	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.53	1.34	-42.2	2	5	1	40	255.386	3	↓ MOL2 SDF SMILES Flexibase

62980194

Analogs

45659811
45659814

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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)	-0.11	3.65	-93.31	3	5	2	45	270.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	0.32	-7.58	1	5	0	39	268.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	2.36	-40.5	2	5	1	40	269.413	5	↓ MOL2 SDF SMILES Flexibase

62980195

Analogs

45659811
45659814

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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)	-0.11	3.68	-91.71	3	5	2	45	270.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	0.22	-8.04	1	5	0	39	268.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	2.39	-39.55	2	5	1	40	269.413	5	↓ MOL2 SDF SMILES Flexibase

62980200

Analogs

44680852
44680854
44680856
44680857
45659811

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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)	0.22	3.99	-90.1	3	5	2	45	284.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	0.63	-8.36	1	5	0	39	282.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	2.66	-35.43	2	5	1	40	283.44	5	↓ MOL2 SDF SMILES Flexibase

62980201

Analogs

44680852
44680854
44680856
44680857
45659811

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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)	0.22	3.94	-88.21	3	5	2	45	284.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	0.48	-8.91	1	5	0	39	282.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	2.64	-34.89	2	5	1	40	283.44	5	↓ MOL2 SDF SMILES Flexibase

69561921

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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)	0.35	4.62	-37.32	1	5	1	37	270.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	2.25	-8.92	0	5	0	36	269.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	6.91	-92.74	2	5	2	38	271.405	6	↓ MOL2 SDF SMILES Flexibase

69658239

Analogs

44651544
44651545

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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)	0.01	5.76	-44.13	1	6	1	48	311.45	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	3.39	-15.21	0	6	0	47	310.442	5	↓ MOL2 SDF SMILES Flexibase

65587770

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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)	1.10	5.82	-37.21	1	4	1	28	317.251	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.45	-8.34	0	4	0	27	316.243	4	↓ MOL2 SDF SMILES Flexibase

69876099

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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)	0.83	3.65	-33.84	2	5	1	48	298.451	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	5.98	-90.39	3	5	2	49	299.459	5	↓ MOL2 SDF SMILES Flexibase

69876104

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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)	0.83	3.44	-32.54	2	5	1	48	298.451	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	6.02	-92.41	3	5	2	49	299.459	5	↓ MOL2 SDF SMILES Flexibase

69876105

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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)	0.83	3.63	-34.26	2	5	1	48	298.451	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	5.87	-93.55	3	5	2	49	299.459	5	↓ MOL2 SDF SMILES Flexibase

69876112

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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)	0.83	3.46	-32.27	2	5	1	48	298.451	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	5.93	-90.62	3	5	2	49	299.459	5	↓ MOL2 SDF SMILES Flexibase

69947912

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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)	-0.50	7.41	-94.76	2	6	1	69	270.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	2.84	-48.65	0	6	-1	67	268.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	5.2	-68.18	1	6	0	68	269.345	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28773
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 = 28773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28773&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": "28773"        

    });
</script>

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