UCSF

ZINC35384958

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2009 18 Yes

Popular Name: ABT-888 ABT-888

Find On: PubMed — Wikipedia — Google

CAS Numbers: 912444-00-9 , 912445-05-7 , [912444-00-9] , [912445-05-7]

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) 0.90 1.54 -39.23 5 5 1 88 245.306 2 ↓
Hi High (pH 8-9.5) 0.90 0.28 -16.07 4 5 0 84 244.298 2 ↓
Hi High (pH 8-9.5) 1.60 4.74 -96.74 7 8 2 122 420.517 5 ↓
Hi High (pH 8-9.5) 0.90 0.31 -11.09 4 5 0 84 244.298 2 ↓

Vendor Notes

Note Type Comments Provided By
Target PARP Selleck Chemicals

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 4 0.65 Binding ≤ 10μM
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP2_HUMAN Q9UGN5 Poly [ADP-ribose] Polymerase 2, Human 5 0.65 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 2 0.68 Binding ≤ 1μM
PARP2_HUMAN Q9UGN5 Poly [ADP-ribose] Polymerase 2, Human 5 0.65 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 2 0.68 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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