UCSF

ZINC66058817

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 29 Yes

Popular Name: (8S)-N-[[5-(aminomethyl)oxazol-4-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinoli (8S)-N-[[5-(aminomethyl)oxazol-4…

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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) 2.27 3.64 -49.42 4 7 1 98 389.483 6 ↓
Hi High (pH 8-9.5) 2.27 2.45 -17.34 3 7 0 97 388.475 6 ↓
Mid Mid (pH 6-8) 2.27 3.72 -102.43 5 7 2 100 390.491 6 ↓
Lo Low (pH 4.5-6) 2.27 4.71 -179.29 6 7 3 101 391.499 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 2830 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 2830 0.27 Functional ≤ 10μM

Rings

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

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