UCSF

ZINC01530818

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 20 No

Popular Name: BENZO[A]PYRENE BENZO[A]PYRENE

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CAS Numbers: 192-97-2 , 50-32-8 , [50-32-8]

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) 6.01 12 -9.02 0 0 0 0 252.316 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 176 TCI
Melting_Point 177-180? Alfa-Aesar
Melting_Point 177-180° Alfa-Aesar
Boiling_Point 495? Alfa-Aesar
Boiling_Point 495° Alfa-Aesar
Purity 95% Fluorochem
UniProt Database Links API5_MOUSE; CP1A1_MICTO; CP2L1_PANAR; UD17_HUMAN ChEBI
Therapy carcinogen, binds to DNA SMDC Iconix
Patent Database Links WO2008156205 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHR-2-E Aryl Hydrocarbon Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AHR_HUMAN P35869 Aryl Hydrocarbon Receptor, Human 2700 0.39 Functional ≤ 10μM

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