UCSF

ZINC18125824

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2008 16 No

Popular Name: (4Z)-4-(anilino-nitroso-methylene)-1,2,5-oxadiazol-3-amine (4Z)-4-(anilino-nitroso-methylen…

Find On: PubMed — Wikipedia — Google

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) 0.63 1.24 -7.55 4 7 0 110 219.204 3 ↓
Ref Reference (pH 7) 0.63 1.77 -10.98 4 7 0 110 219.204 3 ↓
Hi High (pH 8-9.5) 0.63 0.64 -36.04 3 7 -1 112 218.196 3 ↓
Hi High (pH 8-9.5) 1.51 3.03 -37.31 3 7 -1 107 218.196 3 ↓
Hi High (pH 8-9.5) 0.63 1.44 -31.92 3 7 -1 112 218.196 3 ↓

Activity (Go SEA)

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 490 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 490 0.55 Binding ≤ 1μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 3200 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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

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