UCSF

ZINC00537908

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 30 Yes

Popular Name: DUP-996 DUP-996

Find On: PubMed — Wikipedia — Google

CAS Numbers: 105431-72-9 , [105431-72-9] , [113168-57-3]

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) 3.94 12.66 -14.4 0 4 0 46 391.474 5 ↓
Lo Low (pH 4.5-6) 3.94 13.57 -80.11 2 4 2 49 393.49 5 ↓
Lo Low (pH 4.5-6) 3.94 13.12 -42.77 1 4 1 47 392.482 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1999; .25 water; 2 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1999; SALT: .25 water; 2 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.23 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4500 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4500 0.25 Functional ≤ 10μM

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