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

2787684

Analogs

2787685

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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)	1.28	6.43	-45.94	1	10	-1	134	373.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	7.79	-23.29	2	10	0	131	374.382	5	↓ MOL2 SDF SMILES Flexibase

2787685

Analogs

2791807
2787684

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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)	1.28	6.47	-46.15	1	10	-1	134	373.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	7.85	-22.97	2	10	0	131	374.382	5	↓ MOL2 SDF SMILES Flexibase

2788337

Analogs

2788338

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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)	1.73	7.53	-44.89	1	10	-1	134	401.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	8.44	-23.03	2	10	0	131	402.436	5	↓ MOL2 SDF SMILES Flexibase

2788338

Analogs

2788337

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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)	1.73	7.09	-45.39	1	10	-1	134	401.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	8.9	-21.63	2	10	0	131	402.436	5	↓ MOL2 SDF SMILES Flexibase

2791502

Analogs

2791503
2791807

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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)	2.58	7.31	-45.31	1	7	-1	88	435.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	8.17	-20.85	2	7	0	85	436.335	4	↓ MOL2 SDF SMILES Flexibase

2791503

Analogs

2791807
2791502

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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)	2.58	6.87	-46.08	1	7	-1	88	435.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	8.63	-19.17	2	7	0	85	436.335	4	↓ MOL2 SDF SMILES Flexibase

2791807

Analogs

2791949
2792058
2791502
2791503
2787685

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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)	1.30	5.6	-47.93	1	7	-1	88	328.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	6.89	-21.03	2	7	0	85	329.385	4	↓ MOL2 SDF SMILES Flexibase

2791949

Analogs

2791807

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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)	2.10	6.56	-46.49	1	7	-1	88	421.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.83	-21.31	2	7	0	85	422.308	4	↓ MOL2 SDF SMILES Flexibase

2792058

Analogs

2791807

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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)	1.97	6.47	-46.46	1	7	-1	88	376.849	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	7.75	-21.26	2	7	0	85	377.857	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 235940
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 = 235940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=235940&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": "235940"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results