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)	2.34	7.77	-9.52	1	2	0	29	238.265	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	8.06	-36.36	2	2	1	30	239.273	2	↓ MOL2 SDF SMILES Flexibase

19965

Analogs

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Vendors

American Custom Chemicals Corp.
- INB0001271
Sigma Aldrich (Building Blocks)
- SML0287|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
T23O-1-E	Tryptophan 2,3-dioxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.47	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)	3.19	1.03	-8.78	1	2	0	28	238.265	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	1.14	-38.01	2	2	1	29	239.273	2	↓ MOL2 SDF SMILES Flexibase

72108665

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
T23O-1-E	Tryptophan 2,3-dioxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.47	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)	1.84	4.34	-41.35	1	5	-1	69	228.21	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	4.35	-9.76	2	5	0	70	229.218	2	↓ MOL2 SDF SMILES Flexibase

20269234

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
T23O-1-E	Tryptophan 2,3-dioxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.52	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)	2.02	5.51	-54.73	1	3	-1	56	204.18	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	4.42	-13.26	2	3	0	53	205.188	2	↓ MOL2 SDF SMILES Flexibase

120515

Analogs

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Vendors

And 64 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-3-E	Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	1000	0.70	Binding ≤ 10μM
T23O-1-E	Tryptophan 2,3-dioxygenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.62	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)	1.41	0.04	-9.6	3	3	0	59	160.176	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	0.39	-30.15	4	3	1	60	161.184	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = T23O-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 'T23O-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=T23O-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": "T23O-1-E",        
        "target.type": "B10"        

    });
</script>