Ligand profile

07K

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01032 — 3-oxoacyl-[acyl-carrier-protein] synthase 1

Via homolog PDB 3u0e UniProt Q2YQQ9 Formula C₁₀H₁₀N₂
Mol. weight 158.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
07K
PDB
3u0e
UniProt (similar protein)
Q2YQQ9
Target protein
KP13_01032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 158.20 Da
LogP (Crippen) 2.13
H-bond donors 1
H-bond acceptors 2
TPSA 38.91 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 12
Fraction sp³ C 0.10
Formula C₁₀H₁₀N₂

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 38.9
  • −1 ≤ LogP ≤ 5 2.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 158.2
  • LogP ≤ 5 2.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 38.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc2c1nccc2N
InChI 
InChI=1S/C10H10N2/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-6H,1H3,(H2,11,12)
InChIKey 
TVZPXEZTWRAIID-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02801

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_01032.

PDB 16

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)