ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53375097

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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)	0.46	-0.25	-62.85	2	5	1	57	330.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	0.82	-53.81	2	5	1	54	330.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	-1.44	-13.66	1	5	0	53	329.388	6	↓ MOL2 SDF SMILES Flexibase

53375100

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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)	0.46	-0.21	-63.07	2	5	1	57	330.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	-1.42	-13.17	1	5	0	53	329.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	0.85	-54.04	2	5	1	54	330.396	6	↓ MOL2 SDF SMILES Flexibase

53382728

Analogs

41413692
41413693

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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)	0.21	1.95	-113.36	3	5	2	58	291.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	-1.43	-10.75	1	5	0	53	289.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	0.78	-41.76	2	5	1	54	290.453	5	↓ MOL2 SDF SMILES Flexibase

53382731

Analogs

41413692
41413693

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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)	0.21	1.98	-113.99	3	5	2	58	291.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	-1.38	-11.53	1	5	0	53	289.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	0.83	-43.4	2	5	1	54	290.453	5	↓ MOL2 SDF SMILES Flexibase

53442396

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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	2.19	-113.65	3	5	2	58	305.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	-1.12	-10.78	1	5	0	53	303.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.01	-41.04	2	5	1	54	304.48	5	↓ MOL2 SDF SMILES Flexibase

53442399

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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	2.19	-113.55	3	5	2	58	305.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	-1.1	-11.3	1	5	0	53	303.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	1.04	-41.55	2	5	1	54	304.48	5	↓ MOL2 SDF SMILES Flexibase

62961273

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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)	0.35	2.16	-116.81	3	5	2	58	291.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	-1.11	-10.24	1	5	0	53	289.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	0.73	-44.56	2	5	1	54	290.453	4	↓ MOL2 SDF SMILES Flexibase

62961274

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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)	0.35	2.23	-116.2	3	5	2	58	291.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	-1.07	-11.11	1	5	0	53	289.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	0.76	-43.51	2	5	1	54	290.453	4	↓ MOL2 SDF SMILES Flexibase

55075372

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)	0.75	2.54	-113.71	3	5	2	58	305.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	-0.57	-10.31	1	5	0	53	303.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	1.37	-41.67	2	5	1	54	304.48	6	↓ MOL2 SDF SMILES Flexibase

55075375

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)	0.75	2.56	-114.31	3	5	2	58	305.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	-0.53	-10.51	1	5	0	53	303.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	1.38	-42	2	5	1	54	304.48	6	↓ MOL2 SDF SMILES Flexibase

55075378

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)	0.75	2.57	-114.31	3	5	2	58	305.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	-0.53	-11.15	1	5	0	53	303.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	1.42	-43.32	2	5	1	54	304.48	6	↓ MOL2 SDF SMILES Flexibase

55075380

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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)	0.75	2.56	-114.24	3	5	2	58	305.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	-0.51	-11.11	1	5	0	53	303.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	1.41	-42.57	2	5	1	54	304.48	6	↓ MOL2 SDF SMILES Flexibase

55075999

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)	0.66	2.88	-115.73	3	5	2	58	305.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	-0.26	-10.5	1	5	0	53	303.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	1.7	-43.54	2	5	1	54	304.48	6	↓ MOL2 SDF SMILES Flexibase

55076002

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)	0.66	2.9	-115.96	3	5	2	58	305.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	-0.24	-11.23	1	5	0	53	303.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	1.75	-44.35	2	5	1	54	304.48	6	↓ MOL2 SDF SMILES Flexibase

40770360

Analogs

40770362
40770364
40770366

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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)	0.65	2.86	-117.87	3	5	2	58	305.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	0.74	-10.72	1	5	0	53	303.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	2.58	-46.94	2	5	1	54	304.48	5	↓ MOL2 SDF SMILES Flexibase

40770362

Analogs

40770364
40770366
40770360

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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)	0.65	2.73	-119.02	3	5	2	58	305.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	0.58	-10.68	1	5	0	53	303.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	2.48	-45.76	2	5	1	54	304.48	5	↓ MOL2 SDF SMILES Flexibase

40770364

Analogs

40770366
40770360
40770362

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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)	0.65	2.84	-117.66	3	5	2	58	305.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	0.75	-11.16	1	5	0	53	303.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	2.6	-49.05	2	5	1	54	304.48	5	↓ MOL2 SDF SMILES Flexibase

40770366

Analogs

40770360
40770362
40770364

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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)	0.65	2.85	-118.52	3	5	2	58	305.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	0.71	-11.6	1	5	0	53	303.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	2.58	-45.87	2	5	1	54	304.48	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47995
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 = 47995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47995&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": "47995"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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