ZINC 12

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ZINC Item

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52854988

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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)	2.24	7.51	-11.51	2	4	0	57	255.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.99	-31.82	3	4	1	58	256.329	4	↓ MOL2 SDF SMILES Flexibase

52854990

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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)	2.24	7.51	-11.89	2	4	0	57	255.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.99	-32.54	3	4	1	58	256.329	4	↓ MOL2 SDF SMILES Flexibase

52854991

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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)	2.33	7.23	-12.58	2	4	0	57	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	7.67	-30.07	3	4	1	58	270.356	4	↓ MOL2 SDF SMILES Flexibase

52854993

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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)	2.33	7.24	-12.73	2	4	0	57	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	7.69	-29.56	3	4	1	58	270.356	4	↓ MOL2 SDF SMILES Flexibase

52854994

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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)	2.90	7.86	-12.25	2	4	0	57	283.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	8.26	-28.43	3	4	1	58	284.383	5	↓ MOL2 SDF SMILES Flexibase

52854996

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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)	2.90	7.84	-12.43	2	4	0	57	283.375	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	8.26	-28.09	3	4	1	58	284.383	5	↓ MOL2 SDF SMILES Flexibase

49569451

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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	9.7	-10.87	2	4	0	57	289.766	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.17	-31.12	3	4	1	58	290.774	4	↓ MOL2 SDF SMILES Flexibase

49569452

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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)	3.65	9.7	-11.34	2	4	0	57	289.766	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.17	-31.75	3	4	1	58	290.774	4	↓ MOL2 SDF SMILES Flexibase

49569453

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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)	3.13	9.73	-31.55	3	4	1	58	274.319	4	↓ MOL2 SDF SMILES Flexibase

49569454

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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)	3.13	9.73	-32.19	3	4	1	58	274.319	4	↓ MOL2 SDF SMILES Flexibase

49569457

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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)	3.63	9.52	-9.51	2	4	0	57	289.766	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	9.99	-29.59	3	4	1	58	290.774	4	↓ MOL2 SDF SMILES Flexibase

49569458

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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)	3.63	9.52	-10.32	2	4	0	57	289.766	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	9.99	-30.72	3	4	1	58	290.774	4	↓ MOL2 SDF SMILES Flexibase

49569459

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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	10.32	-28.3	3	4	1	58	270.356	4	↓ MOL2 SDF SMILES Flexibase

49569460

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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	10.32	-29.01	3	4	1	58	270.356	4	↓ MOL2 SDF SMILES Flexibase

49569461

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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)	3.11	9.25	-14.28	2	4	0	57	273.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	9.72	-30.06	3	4	1	58	274.319	4	↓ MOL2 SDF SMILES Flexibase

49569462

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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)	3.11	9.25	-14.62	2	4	0	57	273.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	9.72	-30.58	3	4	1	58	274.319	4	↓ MOL2 SDF SMILES Flexibase

49569728

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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)	3.87	9.85	-10.89	0	3	0	31	288.778	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	10.29	-30.88	1	3	1	32	289.786	5	↓ MOL2 SDF SMILES Flexibase

49569729

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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)	3.87	9.86	-11.09	0	3	0	31	288.778	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	10.29	-30.33	1	3	1	32	289.786	5	↓ MOL2 SDF SMILES Flexibase

49569730

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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)	4.53	10.37	-10.28	0	3	0	31	323.223	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.53	10.81	-33.13	1	3	1	32	324.231	5	↓ MOL2 SDF SMILES Flexibase

49569731

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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)	4.53	10.37	-10.58	0	3	0	31	323.223	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.53	10.81	-32.74	1	3	1	32	324.231	5	↓ MOL2 SDF SMILES Flexibase

49569732

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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	9.93	-10.92	0	3	0	31	306.768	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	10.36	-33.55	1	3	1	32	307.776	5	↓ MOL2 SDF SMILES Flexibase

49569733

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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	9.93	-11.21	0	3	0	31	306.768	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	10.37	-33.22	1	3	1	32	307.776	5	↓ MOL2 SDF SMILES Flexibase

49569736

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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)	4.50	10	-8.78	0	3	0	31	323.223	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	10.44	-29.82	1	3	1	32	324.231	5	↓ MOL2 SDF SMILES Flexibase

49569737

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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)	4.50	10.02	-10.16	0	3	0	31	323.223	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	10.46	-31.26	1	3	1	32	324.231	5	↓ MOL2 SDF SMILES Flexibase

49569738

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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)	4.30	10.53	-11.11	0	3	0	31	302.805	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	10.97	-30.59	1	3	1	32	303.813	5	↓ MOL2 SDF SMILES Flexibase

49569739

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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)	4.30	10.53	-11.36	0	3	0	31	302.805	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	10.97	-30.53	1	3	1	32	303.813	5	↓ MOL2 SDF SMILES Flexibase

49569740

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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)	4.24	10.4	-11.58	0	3	0	31	302.805	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	10.57	-28.43	1	3	1	32	303.813	5	↓ MOL2 SDF SMILES Flexibase

49569741

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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)	4.24	10.4	-12.02	0	3	0	31	302.805	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	10.59	-28.07	1	3	1	32	303.813	5	↓ MOL2 SDF SMILES Flexibase

49569742

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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)	4.24	10.4	-11.72	0	3	0	31	302.805	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	10.89	-28.5	1	3	1	32	303.813	5	↓ MOL2 SDF SMILES Flexibase

49569743

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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)	4.24	10.4	-11.59	0	3	0	31	302.805	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	10.89	-27.92	1	3	1	32	303.813	5	↓ MOL2 SDF SMILES Flexibase

49569746

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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)	3.99	9.91	-13.42	0	3	0	31	306.768	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.35	-31.73	1	3	1	32	307.776	5	↓ MOL2 SDF SMILES Flexibase

49569747

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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)	3.99	9.92	-13.78	0	3	0	31	306.768	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.35	-31.6	1	3	1	32	307.776	5	↓ MOL2 SDF SMILES Flexibase

49569814

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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)	3.08	10.19	-57.98	0	5	-1	71	283.307	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	10.68	-60.57	1	5	0	72	284.315	5	↓ MOL2 SDF SMILES Flexibase

49569815

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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)	3.08	10.18	-58.84	0	5	-1	71	283.307	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	10.66	-61.72	1	5	0	72	284.315	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28449
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 = 28449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28449&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": "28449"        

    });
</script>

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