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)	1.60	4.42	-48.96	2	1	1	17	221.143	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3	-3.69	1	1	0	12	220.135	0	↓ MOL2 SDF SMILES Flexibase

29039135

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Ark Pharm Building Blocks
- AK141906

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNMT-3-E	Phenylethanolamine N-methyltransferase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1200	0.83	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)	1.60	4.46	-51.51	2	1	1	17	221.143	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.06	-3.19	1	1	0	12	220.135	0	↓ MOL2 SDF SMILES Flexibase

29039136

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Ark Pharm Building Blocks
- AK141906

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNMT-3-E	Phenylethanolamine N-methyltransferase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1200	0.83	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)	1.60	4.44	-51.42	2	1	1	17	221.143	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.04	-3.1	1	1	0	12	220.135	0	↓ MOL2 SDF SMILES Flexibase

29039138

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Ark Pharm Building Blocks
- AK141906

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PNMT-3-E	Phenylethanolamine N-methyltransferase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1200	0.83	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)	1.60	4.4	-47.67	2	1	1	17	221.143	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	2.95	-2.68	1	1	0	12	220.135	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = PNMT-3-E
target.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 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 'PNMT-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=PNMT-3-E&target.type=B10&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": "PNMT-3-E",        
        "target.type": "B10"        

    });
</script>