Ligand profile

ZINC1601396

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q93TK0 Formula C₁₄H₁₂O₃
Tanimoto 0.74
Mol. weight 228.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1601396
UniProt (similar protein)
Q93TK0
Tanimoto
0.739
Target protein
KP13_31515

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.25 Da
LogP (Crippen) 3.49
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.07
Formula C₁₄H₁₂O₃

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 46.5
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.2
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C14H12O3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey 
DCDYPMNXCDXNJZ-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)