UCSF

ZINC18145500

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2008 13 Yes

Popular Name: NU 1025 NU 1025

Find On: PubMed — Wikipedia — Google

CAS Numbers: 90417-38-2 , [90417-38-2]

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) 0.80 0.61 -11.07 2 4 0 66 176.175 0 ↓
Ref Reference (pH 7) 0.80 0.77 -41.66 1 4 -1 69 175.167 0 ↓
Hi High (pH 8-9.5) 0.80 1.37 -48.29 1 4 -1 69 175.167 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.04e+00 g/l DrugBank-experimental

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 400 0.69 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
Q8CFB8-1-E ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 400 0.69 Binding ≤ 1μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 400 0.69 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 52 0.78 Binding ≤ 1μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 400 0.69 Binding ≤ 1μM
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 400 0.69 Binding ≤ 10μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 400 0.69 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 52 0.78 Binding ≤ 10μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 400 0.69 Binding ≤ 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.