Ligand profile

ZINC32744798

Virtual-screening candidate from ZINC.

Bound to: KP13_03557 — DNA ligase

Via homolog UniProt P9WNV1 Formula C₁₄H₁₇N₃O
Tanimoto 0.72
Mol. weight 243.31 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32744798
UniProt (similar protein)
P9WNV1
Tanimoto
0.718
Target protein
KP13_03557

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.31 Da
LogP (Crippen) 2.01
H-bond donors 2
H-bond acceptors 2
TPSA 48.13 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.21
Formula C₁₄H₁₇N₃O

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 48.1
  • −1 ≤ LogP ≤ 5 2.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.3
  • LogP ≤ 5 2.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 48.1
PAINS Alert

Matches PAINS filter: anil_di_alk_E(186). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ccc(CNC(=O)c2ccc[nH]2)cc1
InChI 
InChI=1S/C14H17N3O/c1-17(2)12-7-5-11(6-8-12)10-16-14(18)13-4-3-9-15-13/h3-9,15H,10H2,1-2H3,(H,16,18)
InChIKey 
NFDWJPGVUJUOMT-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
DKR
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)