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14223100

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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	3.01	-14.04	1	7	0	94	339.76	4	↓ MOL2 SDF SMILES Flexibase

14223724

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1351263

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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)	3.05	3.41	-13.25	1	7	0	94	319.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	3.52	-43.32	0	7	-1	96	318.334	4	↓ MOL2 SDF SMILES Flexibase

14225375

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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)	3.51	4.16	-12.12	1	6	0	85	343.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	4.26	-40.65	0	6	-1	87	342.278	4	↓ MOL2 SDF SMILES Flexibase

14254450

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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)	3.70	4.26	-11.41	1	6	0	85	401.185	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	4.36	-41.89	0	6	-1	87	400.177	3	↓ MOL2 SDF SMILES Flexibase

14254645

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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)	3.65	4.51	-10.51	1	6	0	85	401.185	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	4.62	-40.42	0	6	-1	87	400.177	3	↓ MOL2 SDF SMILES Flexibase

14254700

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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)	2.87	3.5	-10.38	1	6	0	85	311.269	3	↓ MOL2 SDF SMILES Flexibase

14254852

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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)	3.60	4.41	-12.56	1	6	0	85	361.276	4	↓ MOL2 SDF SMILES Flexibase

14254986

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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)	3.90	4.18	-10.99	1	6	0	85	344.179	3	↓ MOL2 SDF SMILES Flexibase

14255046

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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)	3.90	4.14	-12.05	1	6	0	85	344.179	3	↓ MOL2 SDF SMILES Flexibase

14255430

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212882

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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)	3.44	4.49	-12.54	1	6	0	85	303.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	4.58	-48.67	0	6	-1	87	302.335	3	↓ MOL2 SDF SMILES Flexibase

14255464

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5392747

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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)	3.42	4.46	-11.9	1	6	0	85	303.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	4.54	-42.43	0	6	-1	87	302.335	3	↓ MOL2 SDF SMILES Flexibase

14255494

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5392705

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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)	3.82	5.4	-11.5	1	6	0	85	317.37	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	5.49	-42.88	0	6	-1	87	316.362	3	↓ MOL2 SDF SMILES Flexibase

14255559

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14255593

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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)	3.88	5.29	-11.93	1	6	0	85	317.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	5.38	-42.95	0	6	-1	87	316.362	4	↓ MOL2 SDF SMILES Flexibase

14255593

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14255559

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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)	4.35	5.62	-11.45	1	6	0	85	331.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	5.7	-42.46	0	6	-1	87	330.389	5	↓ MOL2 SDF SMILES Flexibase

14255625

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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)	3.48	4.89	-12.01	1	6	0	85	303.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	4.97	-43.42	0	6	-1	87	302.335	4	↓ MOL2 SDF SMILES Flexibase

14255659

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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)	3.51	4.68	-11.98	1	6	0	85	303.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	4.78	-45.4	0	6	-1	87	302.335	4	↓ MOL2 SDF SMILES Flexibase

14255755

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14256384

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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	5.39	-11.8	1	6	0	85	317.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	5.49	-44.1	0	6	-1	87	316.362	4	↓ MOL2 SDF SMILES Flexibase

14255781

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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)	4.48	6.16	-12.09	1	6	0	85	331.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	6.26	-46.94	0	6	-1	87	330.389	6	↓ MOL2 SDF SMILES Flexibase

14255821

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14255822

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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)	4.47	5.73	-11.99	1	6	0	85	331.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	5.83	-46.87	0	6	-1	87	330.389	5	↓ MOL2 SDF SMILES Flexibase

14255822

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14255821

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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)	4.47	5.73	-11.92	1	6	0	85	331.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	5.83	-46.77	0	6	-1	87	330.389	5	↓ MOL2 SDF SMILES Flexibase

14255853

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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)	3.67	4.26	-12.67	1	6	0	85	323.761	3	↓ MOL2 SDF SMILES Flexibase

14255871

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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)	3.80	4.71	-10.71	1	6	0	85	368.212	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	4.8	-42.26	0	6	-1	87	367.204	3	↓ MOL2 SDF SMILES Flexibase

14255893

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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)	3.65	4.57	-11.44	1	6	0	85	323.761	3	↓ MOL2 SDF SMILES Flexibase

14256124

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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)	3.05	3.37	-12.91	1	7	0	94	319.342	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	3.48	-45.59	0	7	-1	96	318.334	5	↓ MOL2 SDF SMILES Flexibase

14256135

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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)	3.00	3.65	-12.43	1	7	0	94	319.342	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	3.73	-48.02	0	7	-1	96	318.334	5	↓ MOL2 SDF SMILES Flexibase

14256147

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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)	3.39	3.73	-12.48	1	6	0	85	327.724	3	↓ MOL2 SDF SMILES Flexibase

14256163

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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)	3.39	3.95	-10.18	1	6	0	85	327.724	3	↓ MOL2 SDF SMILES Flexibase

14256310

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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)	4.43	6.45	-11.75	1	6	0	85	331.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	6.53	-43.67	0	6	-1	87	330.389	6	↓ MOL2 SDF SMILES Flexibase

14256351

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14256352

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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)	3.95	6.04	-11.74	1	6	0	85	331.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.13	-44.34	0	6	-1	87	330.389	5	↓ MOL2 SDF SMILES Flexibase

14256352

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14256351

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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)	3.95	6.04	-11.74	1	6	0	85	331.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.14	-44.31	0	6	-1	87	330.389	5	↓ MOL2 SDF SMILES Flexibase

14256384

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14255755

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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)	4.28	6.12	-11.61	1	6	0	85	331.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	6.2	-41.41	0	6	-1	87	330.389	4	↓ MOL2 SDF SMILES Flexibase

14256413

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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)	4.31	4.97	-12.35	1	7	0	94	361.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	5.05	-48.85	0	7	-1	96	360.415	5	↓ MOL2 SDF SMILES Flexibase

14256575

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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)	4.03	4.53	-9.85	1	6	0	85	388.63	3	↓ MOL2 SDF SMILES Flexibase

14256602

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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)	3.80	4.73	-11.99	1	6	0	85	368.212	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	4.82	-39.82	0	6	-1	87	367.204	3	↓ MOL2 SDF SMILES Flexibase

14256622

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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)	3.80	4.35	-11.55	1	6	0	85	368.212	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	4.45	-42.78	0	6	-1	87	367.204	3	↓ MOL2 SDF SMILES Flexibase

14256750

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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)	2.52	3.65	-16.74	1	7	0	102	317.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	3.73	-46.35	0	7	-1	104	316.318	4	↓ MOL2 SDF SMILES Flexibase

14256760

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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)	2.49	3.64	-15.32	1	7	0	102	317.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.73	-49.34	0	7	-1	104	316.318	4	↓ MOL2 SDF SMILES Flexibase

14257068

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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	3.21	-13.26	1	7	0	94	339.76	4	↓ MOL2 SDF SMILES Flexibase

14257184

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13948591

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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)	4.01	5.93	-11.1	1	6	0	85	331.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	6.01	-41.48	0	6	-1	87	330.389	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 232618
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 = 232618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=232618&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": "232618"        

    });
</script>

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