UCSF

ZINC16913926

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 10th, 2008 19 No

Popular Name: 5-[4-(dimethylamino)benzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-[4-(dimethylamino)benzylidene]…

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Other Names:

MFCD00118019

MFCD01124008

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) 1.20 2.79 -41.32 1 5 -1 72 274.325 2 ↓
Lo Low (pH 4.5-6) 1.20 2.56 -42.29 1 5 -1 72 274.325 2 ↓
Lo Low (pH 4.5-6) 0.74 4.57 -9.24 2 5 0 69 275.333 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80418-9-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #9 Of 9), Other Other 7200 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 7200 0.38 Functional ≤ 10μM

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

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