UCSF

ZINC01546076

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 22 Yes

Popular Name: PARPInhibitorIII,DPQ PARPInhibitorIII,DPQ

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CAS Number: 129075-73-6

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) 2.61 -1.36 -44.57 2 4 1 42 303.426 6 ↓

Vendor Notes

Note Type Comments Provided By
Purity 98% APIChem

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 40 0.47 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
Q8CFB8-2-E ADP-ribosyltransferase (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 40 0.47 Binding ≤ 1μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 40 0.47 Binding ≤ 1μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 40 0.47 Binding ≤ 1μM
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 40 0.47 Binding ≤ 10μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 40 0.47 Binding ≤ 10μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 40 0.47 Binding ≤ 10μM

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