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ZINC Item

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36864879

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37878796

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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)	0.62	2.76	-43.82	3	4	1	55	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	1.56	-6.58	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

55155027

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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)	2.54	8.42	-38.59	1	4	1	31	292.447	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.33	-5.89	0	4	0	30	291.439	6	↓ MOL2 SDF SMILES Flexibase

55155030

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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)	2.54	8.3	-38.64	1	4	1	31	292.447	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.42	-5.23	0	4	0	30	291.439	6	↓ MOL2 SDF SMILES Flexibase

69889278

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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	4.12	-44.39	3	4	1	55	224.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	2.93	-5.57	2	4	0	50	223.32	5	↓ MOL2 SDF SMILES Flexibase

69889280

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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	4.29	-43.81	3	4	1	55	224.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.2	-5.46	2	4	0	50	223.32	5	↓ MOL2 SDF SMILES Flexibase

69889281

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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	4.29	-44.41	3	4	1	55	224.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.4	-5.74	2	4	0	50	223.32	5	↓ MOL2 SDF SMILES Flexibase

69889282

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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	4.12	-44.72	3	4	1	55	224.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	2.91	-6.04	2	4	0	50	223.32	5	↓ MOL2 SDF SMILES Flexibase

69889284

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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)	1.49	3.56	-44.59	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.39	-5.67	2	4	0	50	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889286

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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)	1.49	3.58	-44.79	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.41	-5.59	2	4	0	50	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889287

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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)	1.49	3.54	-45.2	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.34	-6.12	2	4	0	50	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889289

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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)	1.49	3.61	-44.93	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.41	-6.15	2	4	0	50	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889290

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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)	0.99	2.9	-44.6	3	4	1	55	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	1.73	-5.81	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69889291

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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)	0.99	2.89	-44.95	3	4	1	55	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	1.69	-6.32	2	4	0	50	209.293	3	↓ MOL2 SDF SMILES Flexibase

69889293

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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	3.34	-44.35	3	4	1	55	210.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	2.15	-5.71	2	4	0	50	209.293	4	↓ MOL2 SDF SMILES Flexibase

69889298

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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	3.53	-43.68	3	4	1	55	210.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	2.43	-5.57	2	4	0	50	209.293	4	↓ MOL2 SDF SMILES Flexibase

69889299

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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	3.52	-44.25	3	4	1	55	210.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	2.63	-5.85	2	4	0	50	209.293	4	↓ MOL2 SDF SMILES Flexibase

69889301

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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	3.34	-44.73	3	4	1	55	210.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	2.14	-6.19	2	4	0	50	209.293	4	↓ MOL2 SDF SMILES Flexibase

69889309

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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)	0.54	2.52	-44.19	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	1.33	-5.87	2	4	0	50	195.266	3	↓ MOL2 SDF SMILES Flexibase

69889310

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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)	0.54	2.24	-43.92	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	1.07	-5.78	2	4	0	50	195.266	3	↓ MOL2 SDF SMILES Flexibase

69889312

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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)	0.54	2.24	-44.23	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	1.05	-6.25	2	4	0	50	195.266	3	↓ MOL2 SDF SMILES Flexibase

69889314

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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)	0.54	2.52	-44.52	3	4	1	55	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	1.31	-6.32	2	4	0	50	195.266	3	↓ MOL2 SDF SMILES Flexibase

69889316

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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)	1.29	3.87	-44.6	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	2.68	-5.57	2	4	0	50	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889320

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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)	1.29	4.11	-43.95	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.03	-5.3	2	4	0	50	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889321

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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)	1.29	4.05	-44.5	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.14	-5.76	2	4	0	50	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889322

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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)	1.29	3.93	-44.91	3	4	1	55	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	2.73	-5.79	2	4	0	50	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889939

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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	4.21	-44.85	2	4	1	44	224.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.04	-6.18	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase

69889940

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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	4.21	-44.42	2	4	1	44	224.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.02	-6.35	1	4	0	39	223.32	3	↓ MOL2 SDF SMILES Flexibase

69889942

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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)	1.11	4.65	-44.59	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.46	-6.02	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889943

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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)	1.11	4.83	-44.13	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.74	-5.87	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889944

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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)	1.11	4.83	-43.6	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.94	-5.86	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889945

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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)	1.11	4.65	-44.28	2	4	1	44	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.45	-6.2	1	4	0	39	223.32	4	↓ MOL2 SDF SMILES Flexibase

69889947

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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)	0.61	3.83	-44.47	2	4	1	44	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.64	-6.16	1	4	0	39	209.293	3	↓ MOL2 SDF SMILES Flexibase

69889951

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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)	0.61	3.55	-44.2	2	4	1	44	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.38	-6.15	1	4	0	39	209.293	3	↓ MOL2 SDF SMILES Flexibase

69889953

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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)	0.61	3.55	-43.86	2	4	1	44	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.36	-6.3	1	4	0	39	209.293	3	↓ MOL2 SDF SMILES Flexibase

69889954

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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)	0.61	3.83	-44.08	2	4	1	44	210.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	2.62	-6.34	1	4	0	39	209.293	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 114095
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 = 114095 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114095&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": "114095"        

    });
</script>

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