UCSF

ZINC00020439

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 21 No

Popular Name: DNC011608 DNC011608

Find On: PubMed — Wikipedia — Google

CAS Number: 172462-88-3

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) 2.79 4.56 -12.42 2 7 0 112 283.243 2 ↓
Hi High (pH 8-9.5) 3.25 3.49 -105.16 0 7 -2 118 281.227 2 ↓
Mid Mid (pH 6-8) 2.79 5.32 -44.39 1 7 -1 115 282.235 2 ↓
Mid Mid (pH 6-8) 2.79 4.81 -38.04 1 7 -1 115 282.235 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 230 0.44 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.44 Binding ≤ 10μM
Q8CFB8-1-E ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 230 0.44 Binding ≤ 1μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 230 0.44 Binding ≤ 1μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 230 0.44 Binding ≤ 1μM
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 230 0.44 Binding ≤ 10μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 230 0.44 Binding ≤ 10μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 230 0.44 Binding ≤ 10μM

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

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