UCSF

ZINC35860702

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 14th, 2009 31 Yes

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

Find On: PubMed — Wikipedia — Google

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 14.37 -81.18 2 6 2 42 420.605 5 ↓
Hi High (pH 8-9.5) 3.71 12.01 -23.24 1 6 1 41 419.597 5 ↓
Mid Mid (pH 6-8) 3.71 12.89 -25.52 1 6 1 41 419.597 5 ↓
Lo Low (pH 4.5-6) 3.71 14.21 -144.45 3 6 3 44 421.613 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 5 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 5 0.37 Functional ≤ 10μM

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