UCSF

ZINC45259686

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 29 Yes

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

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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) 3.04 11.88 -80.59 2 6 2 42 392.551 4 ↓
Hi High (pH 8-9.5) 3.04 9.11 -9.88 0 6 0 40 390.535 4 ↓
Hi High (pH 8-9.5) 3.04 9.53 -25.01 1 6 1 41 391.543 4 ↓
Mid Mid (pH 6-8) 3.04 10.26 -74.56 2 6 2 42 392.551 4 ↓
Mid Mid (pH 6-8) 3.04 12.6 -153.97 3 6 3 44 393.559 4 ↓
Mid Mid (pH 6-8) 3.04 11.33 -27.72 1 6 1 41 391.543 4 ↓

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 2 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 2 0.42 Functional ≤ 10μM

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