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)	2.15	3.1	-20.54	2	8	0	114	425.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	2.79	-54.14	1	8	-1	116	424.487	6	↓ MOL2 SDF SMILES Flexibase

20235439

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS001835687

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP51-2-B	Sterol 14-alpha Demethylase (cluster #2 Of 2), Bacterial	Bacteria	5000	0.26	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)	2.15	2.66	-16.53	2	8	0	114	425.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	2.81	-52.56	1	8	-1	116	424.487	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CP51-2-B
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 'CP51-2-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CP51-2-B&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": "CP51-2-B",        
        "target.type": "B10"        

    });
</script>