Ligand profile

ZINC4637222

Virtual-screening candidate from ZINC.

Bound to: KP13_03557 — DNA ligase

Via homolog UniProt P9WNV1 Formula C₁₃H₁₅N₃O
Tanimoto 0.68
Mol. weight 229.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4637222
UniProt (similar protein)
P9WNV1
Tanimoto
0.684
Target protein
KP13_03557

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.28 Da
LogP (Crippen) 1.65
H-bond donors 2
H-bond acceptors 3
TPSA 49.94 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 17
Fraction sp³ C 0.31
Formula C₁₃H₁₅N₃O

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 49.9
  • −1 ≤ LogP ≤ 5 1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.3
  • LogP ≤ 5 1.65
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 49.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc([C@@H]2NCCc3[nH]cnc32)cc1
InChI 
InChI=1S/C13H15N3O/c1-17-10-4-2-9(3-5-10)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)/t12-/m0/s1
InChIKey 
UOPHZIRDFPECOW-LBPRGKRZSA-N

Provenance

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

Method
LigQ nearest_k
Query
EWO
Homolog
P9WNV1

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03557.

PDB 9

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

Ligand PDB entry

ChEMBL 1

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)