ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70203286

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)	2.79	5.71	-6.32	1	2	0	29	274.183	4	↓ MOL2 SDF SMILES Flexibase

70203429

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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)	2.59	5.59	-6.46	1	2	0	29	274.183	4	↓ MOL2 SDF SMILES Flexibase

37821362

Analogs

35736812
35736813

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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)	2.24	4.82	-42.02	3	3	1	48	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.55	-6.2	2	3	0	46	252.383	4	↓ MOL2 SDF SMILES Flexibase

37821363

Analogs

35736812
35736813

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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)	2.24	4.88	-45.75	3	3	1	48	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.62	-6.42	2	3	0	46	252.383	4	↓ MOL2 SDF SMILES Flexibase

37821364

Analogs

35736812
35736813

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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)	2.24	4.95	-71.64	3	3	0	48	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	5.52	-7.28	2	3	0	46	252.383	4	↓ MOL2 SDF SMILES Flexibase

37821365

Analogs

35736812
35736813

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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)	2.24	4.89	-38.48	3	3	1	48	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	5.52	-7.07	2	3	0	46	252.383	4	↓ MOL2 SDF SMILES Flexibase

37822058

Analogs

48801657
48801661
48925735
48925737
49317237

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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)	2.46	5.71	-45.76	3	3	1	48	267.418	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.84	-7.95	2	3	0	46	266.41	4	↓ MOL2 SDF SMILES Flexibase

37822059

Analogs

48801657
48801661
48925735
48925737
49317237

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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)	2.46	5.65	-44.39	3	3	0	48	267.418	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.74	-8.04	2	3	0	46	266.41	4	↓ MOL2 SDF SMILES Flexibase

37822060

Analogs

48801657
48801661
48925735
48925737
49317237

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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)	2.46	5.72	-38.6	3	3	1	48	267.418	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.49	-5.99	2	3	0	46	266.41	4	↓ MOL2 SDF SMILES Flexibase

37822061

Analogs

48801657
48801661
48925735
48925737
49317237

Draw Identity 99% 90% 80% 70%

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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)	2.46	5.78	-39.23	3	3	1	48	267.418	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.53	-6.24	2	3	0	46	266.41	4	↓ MOL2 SDF SMILES Flexibase

49532198

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)	2.49	4.23	-45.13	4	3	1	57	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.9	-4.89	3	3	0	55	252.383	5	↓ MOL2 SDF SMILES Flexibase

49532199

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)	2.49	4.23	-45.98	4	3	1	57	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.9	-4.9	3	3	0	55	252.383	5	↓ MOL2 SDF SMILES Flexibase

49532200

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)	2.49	4.56	-46.56	4	3	1	57	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.32	-4.97	3	3	0	55	252.383	5	↓ MOL2 SDF SMILES Flexibase

49532201

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)	2.49	4.56	-45.61	4	3	1	57	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.32	-4.97	3	3	0	55	252.383	5	↓ MOL2 SDF SMILES Flexibase

49547143

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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)	3.05	4.97	-45.21	4	3	1	57	267.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.65	-4.77	3	3	0	55	266.41	6	↓ MOL2 SDF SMILES Flexibase

49547144

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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)	3.05	4.98	-46.17	4	3	1	57	267.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.65	-4.86	3	3	0	55	266.41	6	↓ MOL2 SDF SMILES Flexibase

49547146

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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)	3.05	5.32	-46.66	4	3	1	57	267.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.07	-5	3	3	0	55	266.41	6	↓ MOL2 SDF SMILES Flexibase

49547147

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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)	3.05	5.32	-45.66	4	3	1	57	267.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.07	-4.91	3	3	0	55	266.41	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 529161
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 = 529161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=529161&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": "529161"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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