UCSF

ZINC29134840

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 27 No

Popular Name: CAY10581 CAY10581

Find On: PubMed — Wikipedia — Google

CAS Number: 1018340-07-2

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) 2.75 6.52 -10.98 2 5 0 76 363.413 3 ↓
Mid Mid (pH 6-8) 2.75 7.57 -42.43 3 5 1 80 364.421 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 6800 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 252 0.34 Binding ≤ 1μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 252 0.34 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.