UCSF

ZINC66066155

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 33 Yes

Popular Name: N-[(2R)-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]metha N-[(2R)-4-[(1R,5S)-3-(2-methylbe…

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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) 3.88 8.06 -59.07 2 6 1 68 467.659 8 ↓
Hi High (pH 8-9.5) 3.88 5.86 -19.21 1 6 0 67 466.651 8 ↓
Mid Mid (pH 6-8) 3.88 8.96 -110 3 6 2 70 468.667 8 ↓

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 99 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 23 0.32 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.