UCSF

ZINC38268725

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 13th, 2010 31 Yes

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

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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) 3.71 13.04 -79.37 2 6 2 42 420.605 5 ↓
Hi High (pH 8-9.5) 3.71 10.47 -9.48 0 6 0 40 418.589 5 ↓
Hi High (pH 8-9.5) 3.71 10.89 -24.62 1 6 1 41 419.597 5 ↓
Mid Mid (pH 6-8) 3.71 11.63 -74.64 2 6 2 42 420.605 5 ↓
Mid Mid (pH 6-8) 3.71 13.77 -153.44 3 6 3 44 421.613 5 ↓
Mid Mid (pH 6-8) 3.71 14.85 -78.44 2 6 2 42 420.605 5 ↓
Mid Mid (pH 6-8) 3.71 12.69 -27.42 1 6 1 41 419.597 5 ↓

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 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 3 0.38 Functional ≤ 10μM

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