Ligand profile

ZINC142117

Virtual-screening candidate from ZINC.

Bound to: KP13_03335 — putative nicotinate-nucleotide adenylyltransferase

Via homolog UniProt C3L5T6 Formula C₁₆H₁₄Cl₂N₂O₂
Tanimoto 0.63
Mol. weight 337.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC142117
UniProt (similar protein)
C3L5T6
Tanimoto
0.632
Target protein
KP13_03335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.21 Da
LogP (Crippen) 4.35
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₆H₁₄Cl₂N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.2
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCC(=O)Nc1ccccc1Cl)Nc1ccccc1Cl
InChI 
InChI=1S/C16H14Cl2N2O2/c17-11-5-1-3-7-13(11)19-15(21)9-10-16(22)20-14-8-4-2-6-12(14)18/h1-8H,9-10H2,(H,19,21)(H,20,22)
InChIKey 
HCCKVCSQGHSKQX-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
LJZ
Homolog
C3L5T6

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_03335.

PDB 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)