UCSF

ZINC35907706

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2009 30 Yes

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

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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) 3.42 12.54 -80.19 2 6 2 42 406.578 5 ↓
Hi High (pH 8-9.5) 3.42 9.9 -9.59 0 6 0 40 404.562 5 ↓
Hi High (pH 8-9.5) 3.42 10.32 -24.77 1 6 1 41 405.57 5 ↓
Mid Mid (pH 6-8) 3.42 11.04 -74.56 2 6 2 42 406.578 5 ↓
Mid Mid (pH 6-8) 3.42 13.27 -154.02 3 6 3 44 407.586 5 ↓
Mid Mid (pH 6-8) 3.42 12.12 -27.52 1 6 1 41 405.57 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 4 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 4 0.39 Functional ≤ 10μM

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