ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20126930

Analogs

44684777
44684780
44684783
44684786
45690419

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	3.84	6.81	-42.53	2	3	1	33	338.269	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.33	-121.57	3	3	2	34	339.277	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	8.05	-38.19	2	3	1	30	338.269	5	↓ MOL2 SDF SMILES Flexibase

20126931

Analogs

44684777
44684780
44684783
44684786
45690419

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.84	6.81	-42.64	2	3	1	33	338.269	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.33	-121.91	3	3	2	34	339.277	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	8.04	-37.41	2	3	1	30	338.269	5	↓ MOL2 SDF SMILES Flexibase

20126987

Analogs

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)	3.05	6.2	-40.26	2	3	1	33	259.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	8.72	-117.93	3	3	2	34	260.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.44	-38.05	2	3	1	30	259.373	5	↓ MOL2 SDF SMILES Flexibase

20126988

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)	3.05	6.21	-40.08	2	3	1	33	259.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	8.73	-117.96	3	3	2	34	260.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	7.44	-37.07	2	3	1	30	259.373	5	↓ MOL2 SDF SMILES Flexibase

20127099

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	3.06	5.5	-41.01	2	4	1	42	289.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.02	-118	3	4	2	43	290.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.74	-39.82	2	4	1	39	289.399	6	↓ MOL2 SDF SMILES Flexibase

20127100

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)	3.06	5.5	-40.91	2	4	1	42	289.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.02	-118.12	3	4	2	43	290.407	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.73	-39	2	4	1	39	289.399	6	↓ MOL2 SDF SMILES Flexibase

37228643

Analogs

44686224
44686226
44686227
44686229
45692526

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.43	6.93	-38.43	2	3	1	33	273.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	9.3	-116.08	3	3	2	34	274.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	8.12	-37.84	2	3	1	30	273.4	5	↓ MOL2 SDF SMILES Flexibase

37228644

Analogs

44686224
44686226
44686227
44686229
45692526

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.43	6.88	-38.68	2	3	1	33	273.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	9.32	-116.43	3	3	2	34	274.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	8.12	-36.74	2	3	1	30	273.4	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24758
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 = 24758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24758&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": "24758"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results