UCSF

ZINC17654909

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2008 39 No

Popular Name: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbonyl]piperazin-1-yl]-N 2-[4-[(2S,3S,4R,5R)-5-(6-aminopu…

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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) -1.08 -1.05 -30.12 6 15 0 201 537.537 5 ↓
Lo Low (pH 4.5-6) -1.08 1.16 -114.08 8 15 2 204 539.553 5 ↓
Lo Low (pH 4.5-6) -1.08 -3.25 -108.48 8 15 2 204 539.553 5 ↓

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 45 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 45 0.26 Binding ≤ 1μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 45 0.26 Binding ≤ 10μM

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

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