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)	2.61	1.16	-6.19	2	2	0	40	160.172	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.34	5.17	-7.02	0	2	0	34	160.172	0	↓ MOL2 SDF SMILES Flexibase

66039

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1-6-E	GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	1620	0.62	Binding ≤ 10μM
GBRA2-5-E	GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic	Eukaryotes	1620	0.62	Binding ≤ 10μM
GBRG1-1-E	GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	1620	0.62	Binding ≤ 10μM
I23O1-3-E	Indoleamine 2,3-dioxygenase 1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	120	0.75	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	1620	0.62	Binding ≤ 10μM
Z100497-1-O	Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other	Other	8800	0.54	Functional ≤ 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)	2.37	5.41	-33.63	2	2	1	30	169.207	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.93	-6.31	1	2	0	29	168.199	0	↓ MOL2 SDF SMILES Flexibase

120515

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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

11919966

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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	5500	0.57	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)	2.59	-0.45	-6	2	2	0	35	173.215	1	↓ MOL2 SDF SMILES Flexibase

119431

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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	6000	0.61	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)	2.31	-2.44	-6.1	3	2	0	46	159.188	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = I23O1-3-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 'I23O1-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=I23O1-3-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": "I23O1-3-E",        
        "target.type": "B10"        

    });
</script>