Ligand profile

ZINC1598043

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00010 — DNA polymerase III subunit beta

Via homolog UniProt P0A988 Formula C₁₂H₁₆N₂O₃
Tanimoto 0.72
Mol. weight 236.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1598043
UniProt (similar protein)
P0A988
Tanimoto
0.722
Target protein
HT085_RS00010

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.27 Da
LogP (Crippen) 0.15
H-bond donors 3
H-bond acceptors 3
TPSA 92.42 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.33
Formula C₁₂H₁₆N₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 92.4
  • −1 ≤ LogP ≤ 5 0.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.3
  • LogP ≤ 5 0.15
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChI 
InChI=1S/C12H16N2O3/c13-7-6-11(15)14-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKey 
FLJLAJANCPPHDW-SNVBAGLBSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
SFK
Homolog
P0A988

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00010.

PDB 19

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)