UCSF

ZINC01693315

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 18 No

Popular Name: Chrysene Chrysene

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CAS Numbers: 1/9/218 , 1719-03-5 , 218-01-9 , [218-01-9]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 5.46 1.6 -6.78 0 0 0 0 228.294 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 255 TCI
BP 448 TCI
Patent Database Links EP0805188; EP1457548; US2003108892; US2007254364; US2008221218; WO2008156205 ChEBI
PUBCHEM_PATENT_ID US4719046; US4719048; US4810727; US4829090; WO2000024394A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-1-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 8980 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HPRT_HUMAN P00492 Hypoxanthine-guanine Phosphoribosyltransferase, Human 8980 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

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

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