UCSF

ZINC17970415

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 28th, 2008 17 No

Popular Name: (4Z)-4-[(m-tolylamino)-nitroso-methylene]-1,2,5-oxadiazol-3-amine (4Z)-4-[(m-tolylamino)-nitroso-m…

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Download: MOL2 SDF SMILES Flexibase

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) 1.05 1.92 -7.49 4 7 0 110 233.231 3 ↓
Hi High (pH 8-9.5) 1.05 2.11 -32.63 3 7 -1 112 232.223 3 ↓
Hi High (pH 8-9.5) 1.93 3.72 -37.78 3 7 -1 107 232.223 3 ↓
Hi High (pH 8-9.5) 1.05 1.32 -36.98 3 7 -1 112 232.223 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 120 0.57 Binding ≤ 1μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 120 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.