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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

35017414

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35017416

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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)	3.62	8.41	-36.51	2	1	1	17	256.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.68	-2.01	1	1	0	12	255.452	4	↓ MOL2 SDF SMILES Flexibase

35017416

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35017414

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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)	3.62	8.12	-37.98	2	1	1	17	256.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.11	-2.87	1	1	0	12	255.452	4	↓ MOL2 SDF SMILES Flexibase

35253727

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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)	3.67	7.62	-42.14	2	1	1	17	262.851	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.62	-2.39	1	1	0	12	261.843	3	↓ MOL2 SDF SMILES Flexibase

35253729

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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)	3.67	7.6	-42.15	2	1	1	17	262.851	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.57	-3.33	1	1	0	12	261.843	3	↓ MOL2 SDF SMILES Flexibase

37076657

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Popular Name: methyl methyl

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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)	2.32	7.84	-35.08	2	3	1	43	286.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.92	-5.15	1	3	0	38	285.434	6	↓ MOL2 SDF SMILES Flexibase

37076658

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Popular Name: methyl methyl

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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)	2.32	7.85	-35.01	2	3	1	43	286.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.65	-4.43	1	3	0	38	285.434	6	↓ MOL2 SDF SMILES Flexibase

37088323

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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)	2.01	7.58	-30.08	2	3	0	57	271.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.43	-43.65	1	3	-1	52	270.399	5	↓ MOL2 SDF SMILES Flexibase

37088324

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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)	2.01	7.8	-30.85	2	3	0	57	271.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.92	-44.86	1	3	-1	52	270.399	5	↓ MOL2 SDF SMILES Flexibase

69710517

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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	7.07	-45.32	2	1	1	17	293.275	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.88	-3.02	1	1	0	12	292.267	3	↓ MOL2 SDF SMILES Flexibase

70203271

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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)	3.11	7.09	-46.37	2	1	1	17	248.824	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	5.89	-3.12	1	1	0	12	247.816	3	↓ MOL2 SDF SMILES Flexibase

49541491

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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)	3.93	8.58	-37.92	2	1	1	17	256.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	7.72	-2.13	1	1	0	12	255.452	5	↓ MOL2 SDF SMILES Flexibase

49541492

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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)	3.93	8.59	-37.89	2	1	1	17	256.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	7.33	-3.04	1	1	0	12	255.452	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14976
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 = 14976 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14976&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": "14976"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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