UCSF

ZINC00966859

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 27 No

Popular Name: 4-[4-Oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-(5Z)-ylidenemethyl]-benzoic acid 4-[4-Oxo-2-thioxo-3-(3-trifluoro…

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CAS Number: 307510-92-5

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) 4.16 1.66 -52.64 0 4 -1 62 408.402 4 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

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 380 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CFTR_HUMAN P13569 Cystic Fibrosis Transmembrane Conductance Regulator, Human 300 0.34 Binding ≤ 1μM
CFTR_HUMAN P13569 Cystic Fibrosis Transmembrane Conductance Regulator, Human 300 0.34 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.