UCSF

ZINC49067301

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 24 Yes

Popular Name: 2-[4-(4-piperidyl)phenyl]-1H-benzimidazole-4-carboxamide 2-[4-(4-piperidyl)phenyl]-1H-ben…

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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) 2.60 5.39 -57.52 5 5 1 88 321.404 3 ↓

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 2 0.51 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP2_HUMAN Q9UGN5 Poly [ADP-ribose] Polymerase 2, Human 1 0.53 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 15 0.46 Binding ≤ 1μM
PARP2_HUMAN Q9UGN5 Poly [ADP-ribose] Polymerase 2, Human 1 0.53 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 15 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

Rings

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

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