Ligand profile

ZINC1590056

Virtual-screening candidate from ZINC.

Bound to: KP13_31515 — Long-chain-fatty-acid--CoA ligase

Via homolog UniProt Q93TK0 Formula C₁₆H₁₄O₂
Tanimoto 0.68
Mol. weight 238.29 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1590056
UniProt (similar protein)
Q93TK0
Tanimoto
0.684
Target protein
KP13_31515

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.29 Da
LogP (Crippen) 3.37
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.12
Formula C₁₆H₁₄O₂

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 34.1
  • −1 ≤ LogP ≤ 5 3.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.3
  • LogP ≤ 5 3.37
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 34.1
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChI 
InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey 
BCWCEHMHCDCJAD-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
4MA
Homolog
Q93TK0

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_31515.

PDB 12

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)