UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC010090 DNC010090

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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 (Ų) 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 ↓

Analogs

39268346
39268346

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

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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 (Ų) 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 ↓

Analogs

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

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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 (Ų) 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 ↓

Analogs

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Popular Name: 4-Phenylimidazole 4-Phenylimidazole

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And 38 More

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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 (Ų) 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 ↓
Mid Mid (pH 6-8) 1.60 6.19 -35.27 2 2 1 30 145.185 1 ↓
Mid Mid (pH 6-8) 1.60 6.18 -35.21 2 2 1 30 145.185 1 ↓

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

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

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