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ZINC Item

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19433978

Analogs

31554365
42459316
42459318

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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)	-0.83	0.07	-52.66	2	5	1	49	228.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.83	-1.31	-8.41	1	5	0	45	227.308	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.83	2.33	-99.27	3	5	2	51	229.324	2	↓ MOL2 SDF SMILES Flexibase

19433981

Analogs

31554365
42459316
42459318

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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)	-0.83	0.42	-53.15	2	5	1	49	228.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.83	-0.97	-9.01	1	5	0	45	227.308	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.83	2.63	-97.41	3	5	2	51	229.324	2	↓ MOL2 SDF SMILES Flexibase

19434892

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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)	-0.11	2.21	-51.86	2	5	1	49	256.37	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	0.78	-8.63	1	5	0	45	255.362	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	4.06	-98.26	3	5	2	51	257.378	2	↓ MOL2 SDF SMILES Flexibase

19434894

Analogs

34651213

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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)	-0.11	1.89	-51.19	2	5	1	49	256.37	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	0.6	-8.53	1	5	0	45	255.362	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	4.04	-97.89	3	5	2	51	257.378	2	↓ MOL2 SDF SMILES Flexibase

19434896

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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)	-0.11	2.13	-52.34	2	5	1	49	256.37	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.11	0.75	-8.56	1	5	0	45	255.362	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.11	4.01	-97.98	3	5	2	51	257.378	2	↓ MOL2 SDF SMILES Flexibase

53606032

Analogs

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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	4.12	-51.66	1	6	1	46	354.393	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	1.92	-11.18	0	6	0	45	353.385	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	6.32	-104.2	2	6	2	48	355.401	8	↓ MOL2 SDF SMILES Flexibase

54772372

Analogs

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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)	1.20	4.38	-12.19	0	6	0	53	311.426	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	6.58	-45.37	1	6	1	54	312.434	6	↓ MOL2 SDF SMILES Flexibase

60512760

Analogs

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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)	-0.57	2.23	-45.13	1	5	1	37	228.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.57	-0.12	-8.29	0	5	0	36	227.308	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.57	4.43	-95.68	2	5	2	38	229.324	2	↓ MOL2 SDF SMILES Flexibase

55071745

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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)	1.09	3.34	-15.65	1	7	0	65	326.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.55	-51.3	2	7	1	66	327.449	4	↓ MOL2 SDF SMILES Flexibase

55071748

Analogs

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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)	1.09	3.05	-15.38	1	7	0	65	326.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.26	-51.09	2	7	1	66	327.449	4	↓ MOL2 SDF SMILES Flexibase

66914053

Analogs

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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	6.04	-44.95	1	7	1	58	369.53	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.64	-11.54	0	7	0	56	368.522	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	7.88	-85.27	2	7	2	59	370.538	5	↓ MOL2 SDF SMILES Flexibase

66914055

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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	6.43	-44.3	1	7	1	58	369.53	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	4.04	-11.03	0	7	0	56	368.522	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	7.83	-85.2	2	7	2	59	370.538	5	↓ MOL2 SDF SMILES Flexibase

66914057

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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	6.32	-44.58	1	7	1	58	369.53	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	3.93	-11.36	0	7	0	56	368.522	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	7.85	-84.96	2	7	2	59	370.538	5	↓ MOL2 SDF SMILES Flexibase

69814746

Analogs

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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)	-1.19	3.44	-43.72	1	7	1	58	313.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.19	0.88	-13.48	0	7	0	56	312.414	4	↓ MOL2 SDF SMILES Flexibase

69814749

Analogs

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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)	-1.19	3.46	-43.67	1	7	1	58	313.422	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.19	0.99	-13.43	0	7	0	56	312.414	4	↓ MOL2 SDF SMILES Flexibase

69847510

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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)	-1.18	1.04	-47.55	1	8	1	75	349.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.18	-1.5	-16.5	0	8	0	73	348.469	5	↓ MOL2 SDF SMILES Flexibase

69847512

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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)	-1.18	1.07	-46.57	1	8	1	75	349.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.18	-1.47	-16.43	0	8	0	73	348.469	5	↓ MOL2 SDF SMILES Flexibase

69901535

Analogs

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Physical Representations

Type pH range	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)	-1.02	-9.37	1	6	0	56	299.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	-98.22	3	6	2	59	301.431	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	-47.6	2	6	1	57	300.423	5	↓ MOL2 SDF SMILES Flexibase

69901537

Analogs

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Physical Representations

Type pH range	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)	-0.96	-8.47	1	6	0	56	299.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	-96.16	3	6	2	59	301.431	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.3	-46.23	2	6	1	57	300.423	5	↓ MOL2 SDF SMILES Flexibase

69901541

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Physical Representations

Type pH range	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)	-0.94	-8.89	1	6	0	56	299.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	-46.07	2	6	1	57	300.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	-96.86	3	6	2	59	301.431	5	↓ MOL2 SDF SMILES Flexibase

69901544

Analogs

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Physical Representations

Type pH range	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	-9.2	1	6	0	56	299.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	-94.49	3	6	2	59	301.431	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.6	-46.18	2	6	1	57	300.423	5	↓ MOL2 SDF SMILES Flexibase

69977092

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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	0.55	-9.5	1	6	0	56	327.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	4.92	-98.67	3	6	2	59	329.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	2.68	-37.04	2	6	1	57	328.477	5	↓ MOL2 SDF SMILES Flexibase

69977095

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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	0.27	-9.16	1	6	0	56	327.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	4.86	-97.72	3	6	2	59	329.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	2.63	-36.97	2	6	1	57	328.477	5	↓ MOL2 SDF SMILES Flexibase

69977099

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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	0.59	-8.53	1	6	0	56	327.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	4.97	-96.79	3	6	2	59	329.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	2.73	-35.88	2	6	1	57	328.477	5	↓ MOL2 SDF SMILES Flexibase

69977101

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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	0.27	-8.44	1	6	0	56	327.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	4.88	-96.01	3	6	2	59	329.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	2.69	-35.83	2	6	1	57	328.477	5	↓ MOL2 SDF SMILES Flexibase

42450786

Analogs

42450787
42450789
42450790

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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)	0.06	2.29	-49.39	2	5	1	49	256.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.99	-7.44	1	5	0	45	255.362	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.06	4.02	-98.07	3	5	2	51	257.378	3	↓ MOL2 SDF SMILES Flexibase

42450787

Analogs

42450789
42450790
42450786

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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)	0.06	2.02	-50.03	2	5	1	49	256.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.73	-8.12	1	5	0	45	255.362	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.06	4.09	-98.53	3	5	2	51	257.378	3	↓ MOL2 SDF SMILES Flexibase

42450789

Analogs

42450790
42450786
42450787

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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)	0.06	2.02	-50.17	2	5	1	49	256.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.72	-8.15	1	5	0	45	255.362	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.06	4.07	-98.55	3	5	2	51	257.378	3	↓ MOL2 SDF SMILES Flexibase

42450790

Analogs

42450786
42450787
42450789

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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)	0.06	2.3	-49.21	2	5	1	49	256.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	1	-7.41	1	5	0	45	255.362	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.06	4.05	-98.18	3	5	2	51	257.378	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28639
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 = 28639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28639&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": "28639"        

    });
</script>

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