UCSF

ZINC13681618

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 Yes

Popular Name: 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID 3-({[3,5-DIFLUORO-3'-(TRIFLUOROM…

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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) 5.15 9.25 -62.98 1 5 -1 78 442.341 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.58e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PYRD-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PYRD_HUMAN Q02127 Dihydroorotate Dehydrogenase, Human 2 0.41 Binding ≤ 1μM
PYRD_HUMAN Q02127 Dihydroorotate Dehydrogenase, Human 2 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pyrimidine biosynthesis

Rings

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

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