ZINC 12

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)	3.60	10.33	-46.26	0	4	-1	56	366.26	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.64	-52.85	1	4	0	58	367.268	3	↓ MOL2 SDF SMILES Flexibase

30283

Analogs

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LUCI-1-E	Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	610	0.44	Binding ≤ 10μM

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)	2.97	6.65	-17.4	1	5	0	60	272.304	4	↓ MOL2 SDF SMILES Flexibase

362494

Analogs

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LUCI-1-E	Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	6400	0.45	Binding ≤ 10μM

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)	2.38	0.5	-13.74	1	3	0	42	212.252	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	0.15	-27.55	2	3	1	43	213.26	2	↓ MOL2 SDF SMILES Flexibase

40876232

Analogs

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Vendors

Otava (Virtual)
- 3429415

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LUCI-1-E	Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	69	0.48	Binding ≤ 10μM

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)	3.89	9.59	-14.57	1	3	0	42	274.323	3	↓ MOL2 SDF SMILES Flexibase

40157567

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LUCI-1-E	Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.43	Binding ≤ 10μM

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)	4.55	10.1	-15.63	1	3	0	42	308.768	3	↓ MOL2 SDF SMILES Flexibase

40834198

Analogs

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Vendors

Otava (Virtual)
- 3429408

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LUCI-1-E	Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.37	Binding ≤ 10μM

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)	4.47	9.84	-12.79	1	3	0	42	280.371	3	↓ MOL2 SDF SMILES Flexibase

152092

Analogs

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Vendors

Maybridge Hit Finder
- HTS05482

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LUCI-1-E	Luciferin 4-monooxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.43	Binding ≤ 10μM

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)	3.18	8.35	-17.25	1	3	0	42	248.285	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = LUCI_LUCLA
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'LUCI\\_LUCLA' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=LUCI_LUCLA&filter.purchasability=purchasable

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', {
        "annotation.name": "LUCI_LUCLA"        

    });
</script>