UCSF

ZINC00008558

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 16 No

Popular Name: 6-Amino-benzo[de]isoquinoline-1,3-dione 6-Amino-benzo[de]isoquinoline-1,…

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CAS Numbers: 1742-95-6 , 6492-86-0

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) 1.43 1.67 -13.39 3 4 0 76 212.208 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.97e-01 g/l DrugBank-experimental
Purity 97% Fluorochem
Therapy Inhibitors: PARP inhibitor SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 26 0.66 Binding ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 180 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 180 0.59 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 180 0.59 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 180 0.59 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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

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