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54744109

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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)	1.70	7.11	-12.67	0	4	0	44	234.69	3	↓ MOL2 SDF SMILES Flexibase

54744110

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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)	1.70	6.95	-10.17	0	4	0	44	234.69	3	↓ MOL2 SDF SMILES Flexibase

54744111

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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)	1.70	6.98	-9.11	0	4	0	44	234.69	3	↓ MOL2 SDF SMILES Flexibase

54744112

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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)	1.70	7.13	-12.13	0	4	0	44	234.69	3	↓ MOL2 SDF SMILES Flexibase

54747479

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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)	1.81	8.09	-56.48	2	5	1	60	272.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	6.73	-10.33	1	5	0	56	271.368	6	↓ MOL2 SDF SMILES Flexibase

54747480

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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)	1.81	7.92	-49.12	2	5	1	60	272.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	6.56	-8.26	1	5	0	56	271.368	6	↓ MOL2 SDF SMILES Flexibase

54747481

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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)	1.81	7.93	-51.07	2	5	1	60	272.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	6.57	-7.67	1	5	0	56	271.368	6	↓ MOL2 SDF SMILES Flexibase

54747482

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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)	1.81	8.08	-55.8	2	5	1	60	272.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	6.72	-10.6	1	5	0	56	271.368	6	↓ MOL2 SDF SMILES Flexibase

54747483

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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	5.78	-57.14	2	6	1	69	274.348	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.44	-12.55	1	6	0	65	273.34	7	↓ MOL2 SDF SMILES Flexibase

54747484

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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	5.61	-49.44	2	6	1	69	274.348	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.27	-10.18	1	6	0	65	273.34	7	↓ MOL2 SDF SMILES Flexibase

54747485

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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	5.62	-51.42	2	6	1	69	274.348	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.28	-9.64	1	6	0	65	273.34	7	↓ MOL2 SDF SMILES Flexibase

54747486

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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	5.77	-56.81	2	6	1	69	274.348	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.43	-12.87	1	6	0	65	273.34	7	↓ MOL2 SDF SMILES Flexibase

54747488

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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)	0.31	3.9	-61.79	3	5	1	71	216.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	3.51	-13.89	2	5	0	70	215.26	3	↓ MOL2 SDF SMILES Flexibase

54747490

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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)	0.31	3.74	-55.22	3	5	1	71	216.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	3.35	-10.43	2	5	0	70	215.26	3	↓ MOL2 SDF SMILES Flexibase

54747491

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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)	0.31	3.76	-57.56	3	5	1	71	216.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	3.37	-10.55	2	5	0	70	215.26	3	↓ MOL2 SDF SMILES Flexibase

54747492

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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)	0.31	3.91	-62.68	3	5	1	71	216.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	3.52	-13.58	2	5	0	70	215.26	3	↓ MOL2 SDF SMILES Flexibase

54747494

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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)	0.68	5.78	-56.2	2	5	1	60	230.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.35	-10.72	1	5	0	56	229.287	4	↓ MOL2 SDF SMILES Flexibase

54747496

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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)	0.68	5.61	-49.16	2	5	1	60	230.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.18	-8.67	1	5	0	56	229.287	4	↓ MOL2 SDF SMILES Flexibase

54747497

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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)	0.68	5.62	-51.16	2	5	1	60	230.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.19	-8.05	1	5	0	56	229.287	4	↓ MOL2 SDF SMILES Flexibase

54747499

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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)	0.68	5.77	-55.5	2	5	1	60	230.295	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.34	-10.91	1	5	0	56	229.287	4	↓ MOL2 SDF SMILES Flexibase

54747501

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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	6.64	-55.32	2	5	1	60	244.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	5.29	-10.5	1	5	0	56	243.314	5	↓ MOL2 SDF SMILES Flexibase

54747503

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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	6.47	-48.23	2	5	1	60	244.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	5.11	-8.51	1	5	0	56	243.314	5	↓ MOL2 SDF SMILES Flexibase

54747504

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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	6.48	-50.03	2	5	1	60	244.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	5.13	-7.85	1	5	0	56	243.314	5	↓ MOL2 SDF SMILES Flexibase

54747506

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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	6.63	-54.69	2	5	1	60	244.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	5.28	-10.75	1	5	0	56	243.314	5	↓ MOL2 SDF SMILES Flexibase

54747508

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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)	1.56	7.39	-56.2	2	5	1	60	258.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	6.05	-10.38	1	5	0	56	257.341	6	↓ MOL2 SDF SMILES Flexibase

54747510

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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)	1.56	7.22	-49.02	2	5	1	60	258.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	5.88	-8.35	1	5	0	56	257.341	6	↓ MOL2 SDF SMILES Flexibase

54747512

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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)	1.56	7.23	-50.92	2	5	1	60	258.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	5.89	-7.75	1	5	0	56	257.341	6	↓ MOL2 SDF SMILES Flexibase

54747513

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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)	1.56	7.38	-55.56	2	5	1	60	258.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	6.04	-10.63	1	5	0	56	257.341	6	↓ MOL2 SDF SMILES Flexibase

54747515

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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)	1.36	7.17	-53.56	2	5	1	60	258.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5.96	-10.13	1	5	0	56	257.341	5	↓ MOL2 SDF SMILES Flexibase

54747517

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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)	1.36	6.99	-46.24	2	5	1	60	258.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5.79	-8.07	1	5	0	56	257.341	5	↓ MOL2 SDF SMILES Flexibase

54747518

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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)	1.36	7.01	-48.16	2	5	1	60	258.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5.8	-7.5	1	5	0	56	257.341	5	↓ MOL2 SDF SMILES Flexibase

54747519

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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)	1.36	7.15	-52.94	2	5	1	60	258.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5.95	-10.35	1	5	0	56	257.341	5	↓ MOL2 SDF SMILES Flexibase

54747527

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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)	1.87	7.6	-50.38	2	5	1	60	272.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.37	-10.12	1	5	0	56	271.368	5	↓ MOL2 SDF SMILES Flexibase

54747528

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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)	1.87	7.42	-43.32	2	5	1	60	272.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.2	-7.98	1	5	0	56	271.368	5	↓ MOL2 SDF SMILES Flexibase

54747530

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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)	1.87	7.44	-45.19	2	5	1	60	272.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.21	-7.42	1	5	0	56	271.368	5	↓ MOL2 SDF SMILES Flexibase

54747532

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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)	1.87	7.58	-49.82	2	5	1	60	272.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.36	-10.24	1	5	0	56	271.368	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151611
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 = 151611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151611&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": "151611"        

    });
</script>

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