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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

27317

Zinc Item 27317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC010090 DNC010090

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-288576
Chemstep
- 16227

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-4-E	Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	5000	0.67	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)	0.17	1.47	-7.16	1	4	0	54	146.153	1	↓ MOL2 SDF SMILES Flexibase

1596410

Zinc Item 1596410

Analogs

39268346

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Phenyl-1,3-thiazole-2-thiol 4-Phenyl-1,3-thiazole-2-thiol

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-4-E	Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	4000	0.63	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)	3.06	5.95	-42.23	0	1	-1	13	192.288	1	↓ MOL2 SDF SMILES Flexibase

27320

Zinc Item 27320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Phenyl-1H-1,2,3-triazole 5-Phenyl-1H-1,2,3-triazole

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-4-E	Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	5000	0.67	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)	1.46	3.22	-6.02	1	3	0	42	145.165	1	↓ MOL2 SDF SMILES Flexibase

4692811

Zinc Item 4692811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Phenylimidazole 4-Phenylimidazole

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-4-E	Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	4400	0.68	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	1300	0.75	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)	1.60	5.68	-6.86	1	2	0	29	144.177	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	6.19	-35.27	2	2	1	30	145.185	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	6.18	-35.21	2	2	1	30	145.185	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?target.name=I23O1-4-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

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        "target.type": "B10"        

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