UCSF

ZINC49793236

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 41 No

Popular Name: thiazol-5-ylmethyl thiazol-5-ylmethyl

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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) 8.17 12.81 -59.02 3 9 1 107 594.783 17 ↓
Hi High (pH 8-9.5) 8.17 10.8 -18.98 2 9 0 106 593.775 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 150 0.23 ADME/T ≤ 10μM
Z102164-1-O Liver Microsomes (cluster #1 Of 1), Other Other 150 0.23 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 150 0.23 ADME/T ≤ 10μM
Z102164 Z102164 Liver Microsomes 150 0.23 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

Rings

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

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