UCSF

ZINC13491948

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 24 Yes

Popular Name: (4-tert-butylphenyl)BLAHone (4-tert-butylphenyl)BLAHone

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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) 4.65 8.56 -10.41 2 3 0 45 318.42 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000042040A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 29 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 29 0.44 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 29 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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