ZINC 12

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ZINC Item

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71546928

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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)	0.58	4.33	-113.49	0	6	-2	93	234.19	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	4.36	-44.44	1	6	-1	95	235.198	4	↓ MOL2 SDF SMILES Flexibase

71546929

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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)	0.58	4.34	-113.46	0	6	-2	93	234.19	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	4.36	-44.51	1	6	-1	95	235.198	4	↓ MOL2 SDF SMILES Flexibase

52920686

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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	1.77	-39.97	3	6	0	90	233.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.44	-36.36	2	6	-1	88	232.267	5	↓ MOL2 SDF SMILES Flexibase

52920687

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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)	1.25	1.77	-40.01	3	6	0	90	233.275	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.44	-38.44	2	6	-1	88	232.267	5	↓ MOL2 SDF SMILES Flexibase

52922050

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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)	1.23	1.76	-39.99	3	6	0	90	233.275	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	1.43	-39.83	2	6	-1	88	232.267	5	↓ MOL2 SDF SMILES Flexibase

52922051

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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)	1.23	1.76	-40.01	3	6	0	90	233.275	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	1.43	-37.77	2	6	-1	88	232.267	5	↓ MOL2 SDF SMILES Flexibase

53300266

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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	5.27	-38.29	0	4	-1	53	201.253	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	5.26	-5.81	1	4	0	54	202.261	2	↓ MOL2 SDF SMILES Flexibase

62467559

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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)	0.79	5.82	-41.32	0	6	-1	84	235.198	4	↓ MOL2 SDF SMILES Flexibase

62467560

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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)	1.31	6.27	-41.06	0	6	-1	84	251.653	4	↓ MOL2 SDF SMILES Flexibase

62467597

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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)	0.28	4.96	-44.47	0	8	-1	102	277.26	6	↓ MOL2 SDF SMILES Flexibase

62469054

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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)	0.90	6.3	-40.19	0	6	-1	84	231.235	5	↓ MOL2 SDF SMILES Flexibase

62469055

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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)	1.06	6.37	-39.84	0	6	-1	84	249.225	5	↓ MOL2 SDF SMILES Flexibase

62469056

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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	6.82	-39.37	0	6	-1	84	265.68	5	↓ MOL2 SDF SMILES Flexibase

62469057

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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)	0.96	5.6	-41.7	0	7	-1	93	261.261	6	↓ MOL2 SDF SMILES Flexibase

62469094

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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)	0.55	5.52	-42.65	0	8	-1	102	291.287	7	↓ MOL2 SDF SMILES Flexibase

62469136

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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)	1.17	7.1	-47.82	0	6	-1	84	245.262	6	↓ MOL2 SDF SMILES Flexibase

62469137

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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)	1.34	7.17	-48.12	0	6	-1	84	263.252	6	↓ MOL2 SDF SMILES Flexibase

62469138

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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)	1.85	7.62	-47.61	0	6	-1	84	279.707	6	↓ MOL2 SDF SMILES Flexibase

62469139

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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)	1.23	6.4	-49.1	0	7	-1	93	275.288	7	↓ MOL2 SDF SMILES Flexibase

36867531

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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)	1.98	3.43	-39.34	0	5	-1	62	223.643	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	3.42	-6.75	1	5	0	64	224.651	3	↓ MOL2 SDF SMILES Flexibase

62523025

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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)	1.23	4.12	-92.73	0	6	-2	93	202.173	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	4.11	-52.57	1	6	-1	95	203.181	3	↓ MOL2 SDF SMILES Flexibase

62608604

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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)	0.96	3.5	-74.25	3	5	1	71	256.692	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	3.11	-13.82	2	5	0	70	255.684	4	↓ MOL2 SDF SMILES Flexibase

62608608

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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)	1.23	4.26	-70.64	3	5	1	71	270.719	5	↓ MOL2 SDF SMILES Flexibase

57526722

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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)	0.55	4.29	-116.72	0	6	-2	93	234.19	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	4.32	-48.62	1	6	-1	95	235.198	4	↓ MOL2 SDF SMILES Flexibase

57526724

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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)	0.55	4.28	-116.76	0	6	-2	93	234.19	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	4.31	-48.6	1	6	-1	95	235.198	4	↓ MOL2 SDF SMILES Flexibase

57526728

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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)	0.60	4.34	-108.34	0	6	-2	93	234.19	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	4.36	-43.46	1	6	-1	95	235.198	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	2.34	-41.97	1	6	-1	90	235.198	4	↓ MOL2 SDF SMILES Flexibase

57526732

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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)	0.60	4.33	-108.37	0	6	-2	93	234.19	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	4.36	-43.41	1	6	-1	95	235.198	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	2.33	-42.02	1	6	-1	90	235.198	4	↓ MOL2 SDF SMILES Flexibase

58520709

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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)	2.14	4.81	-37.94	0	4	-1	53	187.226	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	4.81	-6.01	1	4	0	54	188.234	2	↓ MOL2 SDF SMILES Flexibase

62773671

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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	3.18	-57.96	3	5	1	71	232.311	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	2.78	-9.4	2	5	0	70	231.303	4	↓ MOL2 SDF SMILES Flexibase

62773672

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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	3.94	-57.22	3	5	1	71	246.338	5	↓ MOL2 SDF SMILES Flexibase

62784037

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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)	1.62	3.5	-65.9	3	5	1	71	260.365	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.11	-9.74	2	5	0	70	259.357	6	↓ MOL2 SDF SMILES Flexibase

62784039

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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	4.31	-63.27	3	5	1	71	274.392	7	↓ MOL2 SDF SMILES Flexibase

49257057

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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)	2.14	4.75	-38.25	0	4	-1	53	187.226	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	4.74	-5.72	1	4	0	54	188.234	2	↓ MOL2 SDF SMILES Flexibase

49347741

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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)	1.57	3.68	-34.31	0	4	-1	53	195.152	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	3.67	-6.7	1	4	0	54	196.16	2	↓ MOL2 SDF SMILES Flexibase

49349717

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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)	0.44	3.15	-69.84	3	5	1	71	240.237	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	2.76	-12.07	2	5	0	70	239.229	4	↓ MOL2 SDF SMILES Flexibase

49349720

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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)	0.72	3.91	-65.3	3	5	1	71	254.264	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27477
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 = 27477 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27477&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": "27477"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations