UCSF

ZINC17002865

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2008 13 No

Popular Name: 4-methoxybenzyl imidothiocarbamate 4-methoxybenzyl imidothiocarbamate

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CAS Number:

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) 1.57 2.93 -36.85 4 3 1 61 197.283 4 ↓
Hi High (pH 8-9.5) 1.57 2.95 -6.66 3 3 0 59 196.275 4 ↓

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 10000 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 10000 0.54 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.