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)	-0.91	-0.92	-77.25	3	4	0	77	129.115	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	-1.23	-51.23	2	4	-1	75	128.107	1	↓ MOL2 SDF SMILES Flexibase

26172697

Analogs

26172693

Draw Identity 99% 90% 80% 70%

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Vendors

Chemstep
- 43558
- 43559

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GABT-1-E	Gamma-amino-N-butyrate Transaminase (cluster #1 Of 3), Eukaryotic	Eukaryotes	6300	0.81	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)	-0.91	-0.92	-73.59	3	4	0	77	129.115	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	-1.24	-47.9	2	4	-1	75	128.107	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?target.name=GABT-1-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": "GABT-1-E",        
        "target.type": "B10"        

    });
</script>