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

35017360

Analogs

35017363
35017365
35017367

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)	2.90	11.24	-22.48	2	10	0	121	484.914	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	10.15	-47.02	1	10	-1	128	483.906	9	↓ MOL2 SDF SMILES Flexibase

35017363

Analogs

35017365
35017367
35017360

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)	2.90	11.12	-20.8	2	10	0	121	484.914	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	9.86	-41.83	1	10	-1	128	483.906	9	↓ MOL2 SDF SMILES Flexibase

35017365

Analogs

35017367
35017360
35017363

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)	2.90	11.05	-15.47	2	10	0	121	484.914	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	9.99	-39.98	1	10	-1	128	483.906	9	↓ MOL2 SDF SMILES Flexibase

35017367

Analogs

35017360
35017363
35017365

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)	2.90	10.91	-15.62	2	10	0	121	484.914	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	9.81	-37.74	1	10	-1	128	483.906	9	↓ MOL2 SDF SMILES Flexibase

65525941

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)	3.19	10.96	-56.23	2	6	1	69	381.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	8.74	-17.56	1	6	0	68	380.444	4	↓ MOL2 SDF SMILES Flexibase

67490834

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)	1.24	8.26	-41.42	2	7	1	81	393.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	7.24	-13.21	1	7	0	79	392.427	4	↓ MOL2 SDF SMILES Flexibase

67490836

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)	1.24	8.28	-41.04	2	7	1	81	393.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	7.28	-13.38	1	7	0	79	392.427	4	↓ MOL2 SDF SMILES Flexibase

38600265

Analogs

38600268
44699393

Draw Identity 99% 90% 80% 70%

Popular Name: pentyl pentyl

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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)	1.89	4.57	-20.81	1	10	0	118	385.348	7	↓ MOL2 SDF SMILES Flexibase

38600268

Analogs

44699393
38600265

Draw Identity 99% 90% 80% 70%

Popular Name: pentyl pentyl

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)	1.89	5.99	-38.27	1	10	0	118	385.348	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14954
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 = 14954 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14954&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": "14954"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results