UCSF

ZINC45259725

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 31 Yes

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

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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) 3.92 13.12 -84.05 2 6 2 42 420.605 6 ↓
Mid Mid (pH 6-8) 3.92 11.45 -77.17 2 6 2 42 420.605 6 ↓
Mid Mid (pH 6-8) 3.92 10.74 -24.14 1 6 1 41 419.597 6 ↓
Mid Mid (pH 6-8) 3.92 13.84 -144.79 3 6 3 44 421.613 6 ↓
Mid Mid (pH 6-8) 3.92 12.67 -26.19 1 6 1 41 419.597 6 ↓

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% )