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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

41512204

Analogs

41512208
41583648
41583649
41583650

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)	3.17	9.07	-43.11	2	5	1	68	365.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	9.65	-28.31	1	5	0	71	364.445	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.54	-81.06	3	5	2	69	366.461	3	↓ MOL2 SDF SMILES Flexibase

41512208

Analogs

41583648
41583649
41583650
41512204

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)	3.17	8.77	-43.86	2	5	1	68	365.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	9.54	-29.37	1	5	0	71	364.445	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.23	-81.64	3	5	2	69	366.461	3	↓ MOL2 SDF SMILES Flexibase

41583648

Analogs

41583649
41583650
41512204
41512208

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)	3.64	9.66	-43.09	2	5	1	68	379.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.23	-28.56	1	5	0	71	378.472	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	10.13	-81.38	3	5	2	69	380.488	3	↓ MOL2 SDF SMILES Flexibase

41583649

Analogs

41583650
41583648
41512204
41512208

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)	3.64	9.67	-42.83	2	5	1	68	379.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.25	-27.8	1	5	0	71	378.472	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	10.14	-80.72	3	5	2	69	380.488	3	↓ MOL2 SDF SMILES Flexibase

41583650

Analogs

41583648
41583649
41512204

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)	3.64	9.67	-42.68	2	5	1	68	379.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.24	-28.34	1	5	0	71	378.472	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	10.14	-80.69	3	5	2	69	380.488	3	↓ MOL2 SDF SMILES Flexibase

41586189

Analogs

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Popular Name: ethyl ethyl

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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)	3.03	10.03	-53.32	2	7	1	94	423.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	8.34	-42.98	0	7	-1	96	421.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	7.74	-13.01	1	7	0	93	422.481	6	↓ MOL2 SDF SMILES Flexibase

41586243

Analogs

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Popular Name: ethyl ethyl

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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)	2.65	9.38	-53.73	2	7	1	94	409.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	7.69	-42.3	0	7	-1	96	407.446	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.11	-13.24	1	7	0	93	408.454	6	↓ MOL2 SDF SMILES Flexibase

41586391

Analogs

41586392

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.03	10.16	-48.24	2	7	1	94	423.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	8.49	-42.14	0	7	-1	96	421.473	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	10.73	-29.52	1	7	0	97	422.481	6	↓ MOL2 SDF SMILES Flexibase

41586392

Analogs

41586391

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.03	9.81	-48.57	2	7	1	94	423.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	8.37	-43.87	0	7	-1	96	421.473	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.6	-10.98	1	7	0	93	422.481	6	↓ MOL2 SDF SMILES Flexibase

41586499

Analogs

41586500

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	2.65	9.52	-48.51	2	7	1	94	409.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	7.84	-41.26	0	7	-1	96	407.446	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.25	-11.81	1	7	0	93	408.454	6	↓ MOL2 SDF SMILES Flexibase

41586500

Analogs

41586499

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	2.65	9.17	-48.93	2	7	1	94	409.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	7.73	-42.96	0	7	-1	96	407.446	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	9.93	-30.71	1	7	0	97	408.454	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 537842
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 = 537842 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=537842&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": "537842"        

    });
</script>

ZINC 12

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SQL Query Was

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