UCSF

ZINC53312930

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 26 Yes

Popular Name: N-[5-[(2S)-2-hydroxy-2-phenyl-acetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]furan-2-carboxamide N-[5-[(2S)-2-hydroxy-2-phenyl-ac…

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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) 0.33 4.08 -18.64 3 8 0 111 352.35 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 4000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4000 0.29 Functional ≤ 10μM

Rings

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

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