UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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: naphthalene-1,4-diol naphthalene-1,4-diol

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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 10000 0.58 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) 2.61 1.16 -6.19 2 2 0 40 160.172 0 ↓
Ref Reference (pH 7) 1.34 5.17 -7.02 0 2 0 34 160.172 0 ↓

Analogs

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Popular Name: 5-Aminoquinolin-8-ol 5-Aminoquinolin-8-ol

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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 (Ų) 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 ↓
Lo Low (pH 4.5-6) 1.41 0.39 -30.15 4 3 1 60 161.184 0 ↓

Analogs

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Popular Name: INCB 024360 INCB 024360

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-5-E Indoleamine 2,3-dioxygenase 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 46 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.40 1.8 -9.56 4 7 0 110 271.639 3 ↓
Hi High (pH 8-9.5) 1.40 1.21 -31.23 3 7 -1 112 270.631 3 ↓

Parameters Provided:

annotation.name = I23O1_MOUSE
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'I23O1\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=I23O1_MOUSE&filter.purchasability=purchasable

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