UCSF

ZINC03874832

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 20 No

Popular Name: quinalizarin quinalizarin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 81-61-8 , [81-61-8]

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) 2.37 0.14 -13.26 4 6 0 115 272.212 0 ↓
Hi High (pH 8-9.5) 2.37 1.06 -48.74 3 6 -1 118 271.204 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.49e-01 g/l DrugBank-experimental
therap antiviral, HIV-1 integrase inhibitor MicroSource Spectrum
Patent Database Links EP1808169; US2007191330 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 4000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1000 0.42 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1000 0.42 Binding ≤ 10μM

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

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