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ZINC Item

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68955259

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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	-1.34	-42.3	3	4	1	49	201.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	-1.73	-3.13	2	4	0	48	200.282	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.65	1.09	-103.55	4	4	2	51	202.298	2	↓ MOL2 SDF SMILES Flexibase

68955262

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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	-1.09	-42.21	3	4	1	49	201.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	-1.56	-4.23	2	4	0	48	200.282	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.65	1.13	-103.27	4	4	2	51	202.298	2	↓ MOL2 SDF SMILES Flexibase

68955750

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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)	-0.20	4.29	-49.53	1	5	0	63	215.249	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	1.84	-46.68	0	5	-1	62	214.241	2	↓ MOL2 SDF SMILES Flexibase

68955753

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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)	-0.20	4.29	-49.56	1	5	0	63	215.249	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.06	-47.32	0	5	-1	62	214.241	2	↓ MOL2 SDF SMILES Flexibase

69891943

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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)	0.30	0.82	-46.29	3	4	1	49	229.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	0.91	-2.99	2	4	0	48	228.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	2.49	-120.23	4	4	2	51	230.352	3	↓ MOL2 SDF SMILES Flexibase

69891944

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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)	0.30	0.19	-48.03	3	4	1	49	229.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	-0.49	-3.06	2	4	0	48	228.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	2.11	-126.08	4	4	2	51	230.352	3	↓ MOL2 SDF SMILES Flexibase

69891945

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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)	0.30	0.2	-47.51	3	4	1	49	229.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	-0.15	-2.59	2	4	0	48	228.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	2.06	-125.88	4	4	2	51	230.352	3	↓ MOL2 SDF SMILES Flexibase

69891946

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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)	0.30	0.88	-45.86	3	4	1	49	229.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	0.64	-2.37	2	4	0	48	228.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	2.49	-120.67	4	4	2	51	230.352	3	↓ MOL2 SDF SMILES Flexibase

69891947

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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)	-0.20	-0.01	-46.34	3	4	1	49	215.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.08	-3.14	2	4	0	48	214.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	1.66	-119.43	4	4	2	51	216.325	2	↓ MOL2 SDF SMILES Flexibase

69891948

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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)	-0.20	-0.64	-47.79	3	4	1	49	215.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	-1.32	-3.19	2	4	0	48	214.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	1.29	-124.94	4	4	2	51	216.325	2	↓ MOL2 SDF SMILES Flexibase

69891949

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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)	-0.20	-0.67	-47.84	3	4	1	49	215.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	-1.42	-3.23	2	4	0	48	214.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	1.23	-124.69	4	4	2	51	216.325	2	↓ MOL2 SDF SMILES Flexibase

69891950

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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)	-0.20	-0.1	-47.96	3	4	1	49	215.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.07	-3.17	2	4	0	48	214.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	1.46	-116.77	4	4	2	51	216.325	2	↓ MOL2 SDF SMILES Flexibase

69891951

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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)	0.25	-0.43	-45.18	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.25	1.73	-116.63	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69891952

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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)	0.25	-0.37	-47.02	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.25	1.67	-123.79	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69891993

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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)	0.16	0.65	-48.26	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	0.36	-3.05	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.16	2.2	-117.74	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69891994

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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)	0.16	0.11	-48.05	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	-0.14	-2.69	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.16	2.04	-126.36	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69891995

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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)	0.16	0.07	-48.33	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	-0.23	-2.7	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.16	1.99	-126.04	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69891996

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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)	0.16	0.85	-47.79	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	0.6	-3.09	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.16	2.42	-120.11	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69892261

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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	0.25	-45.74	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	-0.05	-2.71	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	1.85	-115.73	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69892263

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.13	-0.35	-2.98	3	4	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	-0.64	-2.55	2	4	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	1.58	-32.34	4	4	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69892264

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.13	-0.37	-3.05	3	4	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	-0.65	-2.61	2	4	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	1.6	-32.52	4	4	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69892265

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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	0.23	-45.94	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	-0.08	-2.67	2	4	0	48	228.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	1.86	-115.77	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

69897130

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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	3.93	-32.73	1	5	0	63	229.276	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.74	2.4	-47.11	0	5	-1	62	228.268	2	↓ MOL2 SDF SMILES Flexibase

69897132

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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	3.61	-29.13	1	5	0	63	229.276	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.74	1.49	-42.17	0	5	-1	62	228.268	2	↓ MOL2 SDF SMILES Flexibase

69897136

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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	3.62	-29.12	1	5	0	63	229.276	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.74	1.38	-43.47	0	5	-1	62	228.268	2	↓ MOL2 SDF SMILES Flexibase

69897138

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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	3.93	-32.8	1	5	0	63	229.276	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.74	2.41	-47.14	0	5	-1	62	228.268	2	↓ MOL2 SDF SMILES Flexibase

42450198

Analogs

36304961
36304963

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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	1.25	-43.67	3	4	1	49	243.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	2.41	-112.86	4	4	2	51	244.379	3	↓ MOL2 SDF SMILES Flexibase

42450200

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36304961
36304963

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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	0.3	-47.91	3	4	1	49	243.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	2.12	-123.7	4	4	2	51	244.379	3	↓ MOL2 SDF SMILES Flexibase

42450202

Analogs

36304961
36304963

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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	0.98	-43.86	3	4	1	49	243.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	2.45	-112.82	4	4	2	51	244.379	3	↓ MOL2 SDF SMILES Flexibase

42450204

Analogs

36304961
36304963

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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	0.52	-48.01	3	4	1	49	243.371	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	2.09	-121.89	4	4	2	51	244.379	3	↓ MOL2 SDF SMILES Flexibase

42461449

Analogs

36304956
36304959
36325932
36325934

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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)	0.25	-0.94	-45.39	3	4	1	49	229.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.25	1.13	-114.61	4	4	2	51	230.352	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 262302
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 = 262302 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=262302&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": "262302"        

    });
</script>

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