UCSF

ZINC00096804

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2005 12 No

Popular Name: DNC011132 DNC011132

Find On: PubMed — Wikipedia — Google

CAS Number: 133067-71-7

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) 2.16 4.12 -36.34 4 2 1 52 201.702 3 ↓
Hi High (pH 8-9.5) 2.16 4.14 -5.67 3 2 0 50 200.694 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 203 - 205 KeyOrganics
PUBCHEM_PATENT_ID US5547975; US5565482; US5670532; US5886016 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-2-E Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 4600 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 1400 0.68 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.