UCSF

ZINC38239829

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 13th, 2010 32 Yes

Popular Name: (8S)-N-butyl-N-[[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-5,6,7,8-tetrahydroquin (8S)-N-butyl-N-[[5-(4-methylpipe…

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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) 4.48 14.86 -82.69 2 6 2 42 434.632 7 ↓
Mid Mid (pH 6-8) 4.48 13.96 -26.29 1 6 1 41 433.624 7 ↓
Mid Mid (pH 6-8) 4.48 12.55 -74.34 2 6 2 42 434.632 7 ↓
Mid Mid (pH 6-8) 4.48 12.48 -23.76 1 6 1 41 433.624 7 ↓
Mid Mid (pH 6-8) 4.48 14.92 -149.11 3 6 3 44 435.64 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 3 0.37 Functional ≤ 10μM

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