UCSF

ZINC04812114

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2006 17 No

Popular Name: (4-amino-1,2,5-oxadiazol-3-yl)-(4-chlorophenyl)amino-methanone (4-amino-1,2,5-oxadiazol-3-yl)-(…

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) 1.30 1.76 -7.46 4 7 0 110 253.649 3 ↓
Hi High (pH 8-9.5) 1.30 1.96 -28.78 3 7 -1 112 252.641 3 ↓
Hi High (pH 8-9.5) 1.30 1.16 -32.25 3 7 -1 112 252.641 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 6000 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 2400 0.46 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.