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)	-0.67	1.5	-32.73	5	4	1	79	171.249	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.54	1.45	-33.39	5	4	1	77	171.249	3	↓ MOL2 SDF SMILES Flexibase

4346

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-223405

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM
5HT3B-3-E	Serotonin 3b (5-HT3b) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2	0.68	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)	2.68	-0.85	-10.66	1	3	0	41	255.346	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.68	8.29	-36.34	2	3	1	43	256.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	-0.64	-36.37	2	3	1	42	256.354	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = 5HT3B-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 '5HT3B-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=5HT3B-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": "5HT3B-3-E",        
        "target.type": "B10"        

    });
</script>