UCSF

ZINC03821234

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 28 Yes

Popular Name: KU 0058948 hydrochloride KU 0058948 hydrochloride

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CAS Number: N.A.

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) 2.01 -1.95 -50.61 3 6 1 82 381.431 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.85e-02 g/l DrugBank-experimental

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 7 0.41 Binding ≤ 10μM
PARP3-1-E Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP3_HUMAN Q9Y6F1 Poly [ADP-ribose] Polymerase 3, Human 70 0.36 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 19 0.39 Binding ≤ 1μM
PARP3_HUMAN Q9Y6F1 Poly [ADP-ribose] Polymerase 3, Human 70 0.36 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 19 0.39 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.