ZINC 12

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ZINC Item

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61412200

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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)	1.89	2.68	-15.13	0	4	0	52	245.669	2	↓ MOL2 SDF SMILES Flexibase

61412225

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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)	2.26	3.39	-15.11	0	4	0	52	259.696	2	↓ MOL2 SDF SMILES Flexibase

61412227

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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)	2.26	3.39	-15.11	0	4	0	52	259.696	2	↓ MOL2 SDF SMILES Flexibase

61412250

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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)	2.10	3.47	-14.06	0	4	0	52	259.696	3	↓ MOL2 SDF SMILES Flexibase

61412269

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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)	2.37	4.24	-16.6	0	4	0	52	273.723	4	↓ MOL2 SDF SMILES Flexibase

61413474

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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)	1.37	-0.5	-15.55	2	5	0	78	212.212	1	↓ MOL2 SDF SMILES Flexibase

61415500

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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)	2.28	1.9	-53	0	4	-1	52	228.256	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	2.48	-12.55	1	4	0	55	229.264	1	↓ MOL2 SDF SMILES Flexibase

61415506

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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)	1.73	3.29	-52.09	0	6	-1	92	286.292	4	↓ MOL2 SDF SMILES Flexibase

61416515

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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)	1.01	3.54	-53.78	0	6	-1	92	268.252	4	↓ MOL2 SDF SMILES Flexibase

61416524

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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)	1.28	4.32	-59.16	0	6	-1	92	282.279	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	2.35	-21.69	1	6	0	89	283.287	5	↓ MOL2 SDF SMILES Flexibase

61416533

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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)	0.52	2.74	-61.18	0	7	-1	101	284.251	5	↓ MOL2 SDF SMILES Flexibase

61439248

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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)	0.50	-0.54	-54.66	3	5	1	79	227.247	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	-0.94	-15.24	2	5	0	78	226.239	2	↓ MOL2 SDF SMILES Flexibase

61439260

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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)	0.57	0.99	-56.59	3	5	1	79	255.301	4	↓ MOL2 SDF SMILES Flexibase

61439271

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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	0.21	-57.63	3	5	1	79	241.274	3	↓ MOL2 SDF SMILES Flexibase

61439281

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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)	-0.82	0.15	-50.1	3	5	1	79	241.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-0.18	-15.23	2	5	0	78	240.266	2	↓ MOL2 SDF SMILES Flexibase

61439284

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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)	-0.82	0.15	-50.16	3	5	1	79	241.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-0.25	-15.93	2	5	0	78	240.266	2	↓ MOL2 SDF SMILES Flexibase

61439298

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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)	0.88	1.33	-48.63	2	5	1	68	241.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	-0.1	-15.3	1	5	0	64	240.266	3	↓ MOL2 SDF SMILES Flexibase

61439312

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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)	1.25	2.19	-47.65	2	5	1	68	255.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	0.83	-15.14	1	5	0	64	254.293	4	↓ MOL2 SDF SMILES Flexibase

61439323

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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)	1.75	2.94	-48.36	2	5	1	68	269.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	1.59	-14.96	1	5	0	64	268.32	5	↓ MOL2 SDF SMILES Flexibase

61439334

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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)	1.55	2.72	-45.21	2	5	1	68	269.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	1.52	-14.84	1	5	0	64	268.32	4	↓ MOL2 SDF SMILES Flexibase

61439359

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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)	2.06	3.15	-43.02	2	5	1	68	283.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	1.91	-14.68	1	5	0	64	282.347	4	↓ MOL2 SDF SMILES Flexibase

61439373

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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)	1.55	2.87	-51.73	2	5	1	68	269.328	5	↓ MOL2 SDF SMILES Flexibase

61439390

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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)	1.58	3.72	-51.11	2	5	1	68	283.355	6	↓ MOL2 SDF SMILES Flexibase

61439404

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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)	1.44	1.84	-44.67	2	5	1	68	255.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	0.5	-14.48	1	5	0	64	254.293	3	↓ MOL2 SDF SMILES Flexibase

61439410

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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)	1.44	1.84	-44.71	2	5	1	68	255.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	0.56	-15.3	1	5	0	64	254.293	3	↓ MOL2 SDF SMILES Flexibase

61439439

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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)	1.81	2.67	-43.42	2	5	1	68	269.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	1.49	-15.17	1	5	0	64	268.32	4	↓ MOL2 SDF SMILES Flexibase

61439443

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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	2.67	-43.41	2	5	1	68	269.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	1.44	-14.25	1	5	0	64	268.32	4	↓ MOL2 SDF SMILES Flexibase

61439469

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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)	2.31	3.43	-43.91	2	5	1	68	283.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	2.25	-14.94	1	5	0	64	282.347	5	↓ MOL2 SDF SMILES Flexibase

61439471

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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)	2.31	3.43	-43.89	2	5	1	68	283.355	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	2.19	-14.08	1	5	0	64	282.347	5	↓ MOL2 SDF SMILES Flexibase

61439492

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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)	1.28	2.09	-52.42	2	5	1	68	255.301	4	↓ MOL2 SDF SMILES Flexibase

61439503

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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)	1.31	2.94	-51.18	2	5	1	68	269.328	5	↓ MOL2 SDF SMILES Flexibase

61439520

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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	3.69	-52.28	2	5	1	68	283.355	6	↓ MOL2 SDF SMILES Flexibase

61439531

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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)	1.96	3.47	-50.19	2	5	1	68	283.355	5	↓ MOL2 SDF SMILES Flexibase

61496042

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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)	2.89	4.2	-14.18	0	4	0	52	318.174	3	↓ MOL2 SDF SMILES Flexibase

61496044

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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)	2.89	4.2	-14.15	0	4	0	52	318.174	3	↓ MOL2 SDF SMILES Flexibase

61497033

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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)	-0.32	0.96	-48.43	3	5	1	79	255.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	0.6	-14.93	2	5	0	78	254.293	3	↓ MOL2 SDF SMILES Flexibase

61497037

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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)	-0.32	0.96	-48.44	3	5	1	79	255.301	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	0.63	-13.43	2	5	0	78	254.293	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 214580
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 = 214580 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=214580&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": "214580"        

    });
</script>

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