UCSF

ZINC02146508

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 27 Yes

Popular Name: N1-{5-[(5-chloro-1,3-benzothiazol-2-yl)thio]-1,3,4-thiadiazol-2-yl}-3,4-dichlorobenzamide N1-{5-[(5-chloro-1,3-benzothiazo…

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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) 6.46 -2.82 -17.64 1 5 0 67 473.819 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRC-2-E Chymotrypsin C (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
AMPC-2-B Beta-lactamase (cluster #2 Of 6), Bacterial Bacteria 500 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 500 0.33 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 500 0.33 Binding ≤ 10μM
CTRC_HUMAN Q99895 Chymotrypsin C, Human 2500 0.29 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 5000 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Metabolism of folate and pterines
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation

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

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