ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50906582

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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)	5.31	10.29	-115.95	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase

50906584

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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)	5.31	10.15	-116.26	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase

50906587

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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)	5.31	10.16	-117.04	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase

50906588

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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)	5.31	10.07	-116.46	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase

37083493

Analogs

22575799

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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)	4.69	9.52	-111.64	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	8.75	-29.56	2	2	1	16	251.438	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	7.98	-32.64	2	2	1	20	251.438	3	↓ MOL2 SDF SMILES Flexibase

37083494

Analogs

22575799

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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)	4.69	9.34	-112.41	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	8.17	-29.4	2	2	1	16	251.438	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	7.06	-31.97	2	2	1	20	251.438	3	↓ MOL2 SDF SMILES Flexibase

62959797

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)	4.81	9.67	-117.43	3	2	2	21	266.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	7.37	-31.51	2	2	1	20	265.465	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	8.52	-32.15	2	2	1	16	265.465	3	↓ MOL2 SDF SMILES Flexibase

62959798

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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)	4.81	9.51	-117.53	3	2	2	21	266.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	8.26	-33.58	2	2	1	16	265.465	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	7.55	-30.93	2	2	1	20	265.465	3	↓ MOL2 SDF SMILES Flexibase

62959799

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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)	4.81	9.52	-118.31	3	2	2	21	266.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	7.14	-32.03	2	2	1	20	265.465	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	8.31	-31.66	2	2	1	16	265.465	3	↓ MOL2 SDF SMILES Flexibase

62959800

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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)	4.81	9.44	-117.8	3	2	2	21	266.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	8.15	-33.55	2	2	1	16	265.465	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	7.51	-31.49	2	2	1	20	265.465	3	↓ MOL2 SDF SMILES Flexibase

62959872

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)	5.14	10.15	-118.87	3	2	2	21	280.5	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	7.84	-31.48	2	2	1	20	279.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	9	-32.77	2	2	1	16	279.492	4	↓ MOL2 SDF SMILES Flexibase

62959873

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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)	5.14	10.01	-118.98	3	2	2	21	280.5	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	8.74	-34.15	2	2	1	16	279.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	8.08	-30.91	2	2	1	20	279.492	4	↓ MOL2 SDF SMILES Flexibase

62959874

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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)	5.14	10.05	-119.86	3	2	2	21	280.5	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	7.73	-31.93	2	2	1	20	279.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	8.83	-32.16	2	2	1	16	279.492	4	↓ MOL2 SDF SMILES Flexibase

62959875

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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)	5.14	9.91	-119.35	3	2	2	21	280.5	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	7.98	-31.61	2	2	1	20	279.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	8.63	-34.12	2	2	1	16	279.492	4	↓ MOL2 SDF SMILES Flexibase

42447446

Analogs

20071351
20071354
20071357

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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)	4.75	9.54	-115.49	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	8.37	-31.83	2	2	1	16	251.438	3	↓ MOL2 SDF SMILES Flexibase

42447448

Analogs

20071351
20071354
20071357

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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)	4.75	9.39	-115.76	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	8.14	-33.33	2	2	1	16	251.438	3	↓ MOL2 SDF SMILES Flexibase

42447450

Analogs

20071351
20071354
20071357

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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)	4.75	9.41	-116.44	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	8.24	-31.34	2	2	1	16	251.438	3	↓ MOL2 SDF SMILES Flexibase

42447452

Analogs

20071351
20071354
20071357

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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)	4.75	9.29	-115.98	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	8.04	-33.19	2	2	1	16	251.438	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16849
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 = 16849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16849&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": "16849"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results