UCSF

ZINC40556535

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 9th, 2010 29 No

Popular Name: (Z)-5-(4-(1H-tetrazol-5-yl)benzylidene)-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-4-one (Z)-5-(4-(1H-tetrazol-5-yl)benzy…

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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) 3.68 9.66 -43.2 0 6 -1 75 432.432 4 ↓
Lo Low (pH 4.5-6) 3.68 9.8 -19.59 1 6 0 76 433.44 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 760 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CFTR_HUMAN P13569 Cystic Fibrosis Transmembrane Conductance Regulator, Human 760 0.30 Binding ≤ 1μM
CFTR_HUMAN P13569 Cystic Fibrosis Transmembrane Conductance Regulator, Human 760 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ABC-family proteins mediated transport

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

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