Ligand profile

ZINC1677646

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00010 — DNA polymerase III subunit beta

Via homolog UniProt P0A988 Formula C₁₂H₁₅NO₃
Tanimoto 0.71
Mol. weight 221.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1677646
UniProt (similar protein)
P0A988
Tanimoto
0.714
Target protein
HT085_RS00010

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.26 Da
LogP (Crippen) 1.21
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.33
Formula C₁₂H₁₅NO₃

Drug-likeness

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

Permeability proxy High

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 66.4
  • −1 ≤ LogP ≤ 5 1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.3
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI 
InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey 
VLDRFXZMCZDDPJ-JTQLQIEISA-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)