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)	1.71	3.34	-7.22	2	2	0	39	154.238	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	3.73	-28.1	3	2	1	40	155.246	0	↓ MOL2 SDF SMILES Flexibase

36379992

Analogs

39379150

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	5370	0.37	Functional ≤ 10μM
Z80387-1-O	PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other	Other	190	0.47	Functional ≤ 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)	-0.13	9.46	-31.72	2	3	1	47	307.826	3	↓ MOL2 SDF SMILES Flexibase

36379994

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80387-1-O	PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other	Other	380	0.45	Functional ≤ 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)	-0.64	9.01	-32.41	2	3	1	47	291.371	3	↓ MOL2 SDF SMILES Flexibase

6471986

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80387-1-O	PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other	Other	410	0.41	Functional ≤ 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)	-0.85	-0.03	-39.62	2	6	1	92	318.378	4	↓ MOL2 SDF SMILES Flexibase

36383647

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80387-1-O	PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other	Other	740	0.50	Functional ≤ 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)	-0.36	8.84	-25.18	2	2	1	30	245.371	2	↓ MOL2 SDF SMILES Flexibase

36379993

Analogs

39379150

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	6060	0.38	Functional ≤ 10μM
Z80387-1-O	PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #1 Of 3), Other	Other	170	0.50	Functional ≤ 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)	-0.81	8.94	-29.57	2	3	1	47	273.381	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = Z80387-1-O
target.type = F10
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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80387-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z80387-1-O&target.type=F10&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', {
        "target.name": "Z80387-1-O",        
        "target.type": "F10"        

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