UCSF

ZINC00538635

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 29 Yes

Popular Name: S-1153 S-1153

Find On: PubMed — Wikipedia — Google

CAS Number: 178979-85-6

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) 4.45 -3.2 -10.28 2 6 0 83 451.379 8 ↓
Mid Mid (pH 6-8) 1.04 -3.04 -35.61 3 6 1 84 452.387 8 ↓
Lo Low (pH 4.5-6) 1.04 -2.93 -91.83 4 6 2 86 453.395 8 ↓
Lo Low (pH 4.5-6) 4.45 -3.08 -44.08 3 6 1 84 452.387 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.87e-03 g/l DrugBank-experimental

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 3 0.41 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 1 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50677 Z50677 Human Immunodeficiency Virus 1.4 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.2 0.47 Functional ≤ 10μM

Rings

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