UCSF

ZINC13831130

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 32 Yes

Popular Name: Raltegravir Raltegravir

Find On: PubMed — Wikipedia — Google

CAS Numbers: 518048-05-0 , 871038-72-1 , 871038-72-1  , [518048-05-0] , [871038-72-1]

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) -0.81 0.67 -15.35 3 11 0 152 444.423 6 ↓
Hi High (pH 8-9.5) -0.81 1.61 -55.71 2 11 -1 155 443.415 6 ↓
Hi High (pH 8-9.5) -0.74 -3.29 -50.91 2 11 -1 159 443.415 6 ↓
Hi High (pH 8-9.5) -0.74 -1.64 -50.26 2 11 -1 159 443.415 6 ↓
Mid Mid (pH 6-8) -0.74 -0.54 -45.68 4 11 1 157 445.431 6 ↓
Mid Mid (pH 6-8) -0.74 -2.43 -44.38 4 11 1 157 445.431 6 ↓

Vendor Notes

Note Type Comments Provided By
Target Integrase Selleck Chemicals

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 9 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.35 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 2 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50677 Z50677 Human Immunodeficiency Virus 16 0.34 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1.4 0.39 Functional ≤ 10μM

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

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