UCSF

ZINC13798157

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 Yes

Popular Name: chloro-bis(3-chloro-4-hydroxy-phenyl)BLAHone chloro-bis(3-chloro-4-hydroxy-ph…

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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) 7.36 9.35 -11.02 2 4 0 67 471.723 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 700 0.28 Binding ≤ 10μM
TYSY-1-O Thymidylate Synthase (cluster #1 Of 1), Other Other 9600 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 700 0.28 Binding ≤ 1μM
TYSY_CRYNB P0CS13 Thymidylate Synthase, Crynb 9600 0.23 Binding ≤ 10μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 700 0.28 Binding ≤ 10μM

Rings

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

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