UCSF

ZINC52913647

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2010 25 No

Popular Name: N-(4-chloro-3-fluoro-phenyl)-N'-[(3R)-1-cyclohexylpyrrolidin-3-yl]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) 3.05 7.37 -43.05 3 5 1 63 368.86 4 ↓
Hi High (pH 8-9.5) 3.23 6.55 -58.52 2 5 0 69 367.852 4 ↓

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 2400 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ENV_HV1Y2 P35961 Envelope Glycoprotein Gp160, Hv1y2 2400 0.31 Binding ≤ 10μM

Rings

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

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