UCSF

ZINC00068846

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 22 No

Popular Name: 3-[(4-chlorophenyl)thio]-1-(4-pyridylmethyl)pyrrolidine-2,5-dione 3-[(4-chlorophenyl)thio]-1-(4-py…

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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) 1.95 8.41 -8.7 0 4 0 50 332.812 4 ↓
Lo Low (pH 4.5-6) 1.95 8.85 -35.95 1 4 1 52 333.82 4 ↓
Lo Low (pH 4.5-6) 1.95 8.86 -38.01 1 4 1 52 333.82 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q53I59_TRYCR Q53I59 Cyclic Nucleotide Specific Phosphodiesterase, Trycr 10000 0.32 Binding ≤ 10μM

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

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