UCSF

ZINC41891012

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 23rd, 2010 23 No

Popular Name: N-(4-chloro-3-fluoro-phenyl)-N'-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]oxamide N-(4-chloro-3-fluoro-phenyl)-N'-…

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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) 1.89 6.23 -40.38 3 5 1 63 340.806 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ENV-1-V Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral Viruses 1700 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 1700 0.35 Binding ≤ 10μM

Rings

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